Macintosh i386 OS 10.4.9
date
Tue May 29 20:31:30 PDT 2007
uname -a
Darwin coral.lbl.gov 8.9.1 Darwin Kernel Version 8.9.1: Thu Feb 22 20:55:00 PST
2007; root:xnu-792.18.15~1/RELEASE_I386 i386 i386
gcc -v | & tail -1
gcc version 4.0.1 (Apple Computer, Inc. build 5250)
$BUILD_PYTHON_EXE -V
Python 2.5.1
libtbx.show_date_and_time -v
Date 2007-05-29 Time 20:31:30 PDT -0700 Seconds since the Epoch 1180495890.27
libtbx.show_host_and_user
HOST = coral.lbl.gov
HOSTTYPE = intel-pc
USER = rwgk
PID = 15765
boost.show_platform_info
__FILE__ = /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/meta_ext.cp
p
__DATE__ = May 23 2007
__TIME__ = 23:32:27
__i386__
__APPLE_CC__ = 5250
__GNUC__ = 4
__GNUC_MINOR__ = 0
__GNUC_PATCHLEVEL__ = 1
boost::python::cxxabi_cxa_demangle_is_broken(): false
__GXX_WEAK__ = 1
__VERSION__ = 4.0.1 (Apple Computer, Inc. build 5250)
PY_VERSION = 2.5.1
PYTHON_API_VERSION = 1013
sizeof(bool) = 1
sizeof(short) = 2
sizeof(int) = 4
sizeof(long) = 4
sizeof(std::size_t) = 4
sizeof(void*) = 4
sizeof(long long) = 8
sizeof(float) = 4
sizeof(double) = 8
sizeof(long double) = 16
sizeof(boost::int32_t) = 4
sizeof(boost::uint32_t) = 4
sizeof(wchar_t) = 4
sizeof(PY_UNICODE_TYPE) = 2
sys.byteorder: little
import thread: OK
if ( $status == 0 ) then
if ( $SKIP_TESTS != 0 ) then
libtbx.python $LIBTBX_DIST/run_tests.py
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/test_uti
ls.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/utils.py
### HOST = coral.lbl.gov
### HOSTTYPE = intel-pc
### USER = rwgk
### PID = 15769
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/sge_util
s.py
*** JOB_ID = None
*** SGE_ARCH = None
*** SGE_TASK_FIRST = None
*** SGE_TASK_LAST = None
*** SGE_TASK_ID = None
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/introspe
ction.py
Virtual memory size: unknown
Resident set size: unknown
Stack size: unknown
Virtual memory size: unknown approx. max: 0
Resident set size: unknown approx. max: 0
Stack size: unknown approx. max: 0
Memory total: unknown
Memory free: unknown
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/easy_run
.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_util
s.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/math_uti
ls.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/str_util
s.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/table_ut
ils.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_dlit
e.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst
_tokenizer.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst
.py
OK
libtbx.python $BOOST_ADAPTBX_DIST/run_tests.py
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rati
onal.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rati
onal_truediv.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_opti
onal.py
exercise_wstring: <Boost.Python.function object at 0x60d3d0>
OK
libtbx.python $SCITBX_DIST/run_tests.py
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_1
Total OK: 435
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_2
Total OK: 268
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_3
Total OK: 164
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_4
Total OK: 1420
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_5
Total OK: 23
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_vec3
Total OK: 59
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat3
Total OK: 82
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_sym_mat3
Total OK: 71
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat_ref
Total OK: 60
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_accessors
Total OK: 1725
/net/coral/scratch1/rwgk/auto_build/build/scitbx/serialization/tst_base_256
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/
stl/tst_map.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/
stl/tst_set.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/
stl/tst_vector.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/bo
ost_python/regression_test.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/bo
ost_python/tst_flex.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/bo
ost_python/tst_shared.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/bo
ost_python/tst_integer_offsets_vs_pointers.py
data_size = 1000 n_repeats = 30000
use_pointers = False
use_iterators = 0 time = 0.20 s overhead = 0.00 s (d[p[i]] 4.77484e-08)
use_iterators = 1 time = 0.20 s overhead = 0.00 s (d[*p++] 4.77484e-08)
use_pointers = True
use_iterators = 0 time = 0.21 s overhead = 0.00 s (*dp[i] 4.77484e-08)
use_iterators = 1 time = 0.29 s overhead = 0.00 s (**dpi++ 4.77484e-08)
use_iterators = 2 time = 0.20 s overhead = 0.00 s (**dpp++ 4.77484e-08)
data_size = 10000 n_repeats = 3000
use_pointers = False
use_iterators = 0 time = 0.23 s overhead = 0.00 s (d[p[i]] -4.91128e-08)
use_iterators = 1 time = 0.23 s overhead = 0.00 s (d[*p++] -4.91128e-08)
use_pointers = True
use_iterators = 0 time = 0.23 s overhead = 0.00 s (*dp[i] -4.91128e-08)
use_iterators = 1 time = 0.29 s overhead = 0.00 s (**dpi++ -4.91128e-08)
use_iterators = 2 time = 0.23 s overhead = 0.00 s (**dpp++ -4.91128e-08)
data_size = 100000 n_repeats = 300
use_pointers = False
use_iterators = 0 time = 0.31 s overhead = 0.00 s (d[p[i]] -2.70662e-07)
use_iterators = 1 time = 0.32 s overhead = 0.00 s (d[*p++] -2.70662e-07)
use_pointers = True
use_iterators = 0 time = 0.31 s overhead = 0.00 s (*dp[i] -2.70662e-07)
use_iterators = 1 time = 0.33 s overhead = 0.00 s (**dpi++ -2.70662e-07)
use_iterators = 2 time = 0.30 s overhead = 0.00 s (**dpp++ -2.70662e-07)
data_size = 1000000 n_repeats = 30
use_pointers = False
use_iterators = 0 time = 1.52 s overhead = 0.02 s (d[p[i]] -8.27663e-07)
use_iterators = 1 time = 1.54 s overhead = 0.02 s (d[*p++] -8.27663e-07)
use_pointers = True
use_iterators = 0 time = 1.51 s overhead = 0.02 s (*dp[i] -8.27663e-07)
use_iterators = 1 time = 1.55 s overhead = 0.01 s (**dpi++ -8.27663e-07)
use_iterators = 2 time = 1.50 s overhead = 0.01 s (**dpp++ -8.27663e-07)
data_size = 10000000 n_repeats = 3
use_pointers = False
use_iterators = 0 time = 2.02 s overhead = 0.15 s (d[p[i]] 1.05539e-06)
use_iterators = 1 time = 2.03 s overhead = 0.15 s (d[*p++] 1.05539e-06)
use_pointers = True
use_iterators = 0 time = 2.02 s overhead = 0.15 s (*dp[i] 1.05539e-06)
use_iterators = 1 time = 2.00 s overhead = 0.16 s (**dpi++ 1.05539e-06)
use_iterators = 2 time = 2.03 s overhead = 0.15 s (**dpp++ 1.05539e-06)
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/matrix.p
y
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_u
tils/tst_random_transform.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_u
tils/tst_graph.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyth
on/tst_math.py
time_eigensystem_real_symmetric: 5.270 micro seconds
unimodular range 0: count=0, time=0.00 s
unimodular range 1: count=3480, time=0.00 s
unimodular range 2: count=67704, time=0.02 s
unimodular range 3: count=640824, time=0.18 s
unimodular range 4: count=2597208, time=1.23 s
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyth
on/tst_r3_rotation.py
u+s,u,s: 8.55 8.23 0.32 micro-seconds/tick: 1.052
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyth
on/tst_resample.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyth
on/tst_line_search.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyth
on/tst_gaussian.py
u+s,u,s: 44.18 43.67 0.52 micro-seconds/tick: 1.825
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyth
on/tst_quadrature.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyth
on/tst_halton.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/tst
_euler_angles.py
u+s,u,s: 10.28 9.95 0.33 micro-seconds/tick: 0.477
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/tst
_superpose.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/sie
ve_of_eratosthenes.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/
minpack/tst.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/lbfgs/boost_pyt
hon/tst_lbfgs.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/lbfgsb/boost_py
thon/tst_lbfgsb.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/fftpack/boost_p
ython/tst_fftpack.py
u+s,u,s: 3.93 3.75 0.18
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples
/flex_array_loops.py
10.0
11.0
12.0
10.0
11.0
12.0
0 10.0
1 11.0
2 12.0
100.0
110.0
120.0
200.0
210.0
220.0
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples
/lbfgs_recipe.py
refinery
compute_functional_and_gradients
callback_after_step
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples
/lbfgs_linear_least_squares_fit.py
fit.slope: -3.14222509447
fit.y_intercept: 1.78916333554
x_obs y_obs y_calc diff
1.00 -1.38 -1.35 -0.03
2.00 -4.50 -4.50 -0.00
3.00 -7.61 -7.64 0.03
4.00 -10.80 -10.78 -0.02
5.00 -13.88 -13.92 0.04
6.00 -17.07 -17.06 -0.01
7.00 -20.21 -20.21 -0.00
8.00 -23.37 -23.35 -0.02
9.00 -26.45 -26.49 0.04
10.00 -29.66 -29.63 -0.03
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples
/chebyshev_lsq_example.py
Trying to determine the best number of terms
via cross validation techniques
Fitting with 13 terms
Least Squares residual: 1.975448
R2-value : 0.005521
Maximum deviation between fitted and error free data:
0.125
Mean deviation between fitted and error free data:
0.038
Maximum deviation between fitted and observed data:
0.302
Mean deviation between fitted and observed data:
0.121
Showing 10 points
x y_obs y_ideal y_fit
0.010 1.385 1.195 1.291
0.099 2.146 2.061 2.175
0.188 1.038 0.814 0.775
0.277 0.464 0.448 0.480
0.366 1.944 2.025 2.038
0.455 2.315 2.322 2.295
0.545 0.927 0.980 1.035
0.634 1.369 1.301 1.297
0.723 3.060 2.931 2.945
0.812 2.715 2.646 2.636
Preparing output for loggraph in a file called
chebyshev.loggraph
Coefficients from weighted lsq
[5.3695344892652797, -2.9433758679766178, 1.1243063909112809, -0.725230442872335
85, 0.31295628703194456]
Coefficients from non-weighted lsq
[5.441673499739399, -2.8921863946867625, 1.3565287494405178, -0.9441555880002879
8, 1.0845652897062958]
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples
/immoptibox_ports.py
u+s,u,s: 24.02 23.65 0.37 micro-seconds/tick: 1.360
libtbx.python $CCTBX_DIST/run_tests.py --Quick
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_adp_aniso_restraints.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/math/boost_pytho
n/tst_math.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_pytho
n/tst_f_model.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/array_family/boo
st_python/tst_flex.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/uctbx/boost_pyth
on/tst_uctbx.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_pyth
on/tst_sgtbx.py
u+s,u,s: 12.08 11.62 0.47 micro-seconds/tick: 29.957
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_pyth
on/tst_N_fold_rot.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/cr
ystal/tst_ext.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/adptbx/boost_pyt
hon/tst_adptbx.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/miller/boost_pyt
hon/tst_miller.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_chemical_elements.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_xray_scattering.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_henke.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_icsd_radii.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_neutron.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_sasaki.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_tiny_pse.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyth
on/tst_wavelengths.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_pytho
n/tst_xray.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/maptbx/boost_pyt
hon/tst_maptbx.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/dmtbx/boost_pyth
on/tst_dmtbx.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/translation_sear
ch/boost_python/tst_translation_search.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/ge
ometry_restraints/tst_ext.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/ad
p_restraints/tst_ext.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_krivy_gruber.py --Quick
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_sgtbx.py
u+s,u,s: 9.40 9.00 0.40 micro-seconds/tick: 21.568
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_itvb_2001_table_a1427_hall_symbols.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_space_group_type_tidy_cb_op_t.py
P 4 (No. 75)
P 31 1 2 (No. 151)
cb_op=x-y,-y,-z -> P 31 1 2 (a,b,c+1/6)
cb_op=-y,x-y,z -> P 31 1 2 (a,b,c+1/6)
cb_op=-y,-x,-z -> P 31 1 2 (a,b,c+1/3)
cb_op=y,x,-z -> P 31 1 2 (a,b,c+1/3)
cb_op=-x+y,-x,z -> P 31 1 2 (a,b,c+1/3)
cb_op=x-y,x,z -> P 31 1 2 (a,b,c+1/3)
cb_op=-x+y,y,-z -> P 31 1 2 (a,b,c+1/6)
cb_op=y,-x+y,z -> P 31 1 2 (a,b,c+1/6)
u+s,u,s: 7.02 6.77 0.25 micro-seconds/tick: 8.741
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_sgtbx_denominators.py P31
P 31
u+s,u,s: 1.07 0.72 0.35 micro-seconds/tick: 12.854
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_sgtbx_subgroups.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_sgtbx_lattice_symmetry.py
bravais type: P 1
bravais type: P 1 2 1
bravais type: C 1 2 1
bravais type: P 2 2 2
bravais type: C 2 2 2
bravais type: F 2 2 2
bravais type: I 2 2 2
bravais type: P 4 2 2
bravais type: I 4 2 2
bravais type: P 6 2 2
bravais type: R 3 2 :H
bravais type: P 4 3 2
bravais type: I 4 3 2
bravais type: F 4 3 2
u+s,u,s: 29.32 29.03 0.28 micro-seconds/tick: 3.536
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_adp_constraints.py P3
P 3
u+s,u,s: 1.70 1.28 0.42 micro-seconds/tick: 11.560
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_sgtbx_site_constraints.py
u+s,u,s: 9.22 8.65 0.57 micro-seconds/tick: 2.517
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_reflection_statistics.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_sgtbx_harker.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_twin_target.py
u+s,u,s: 95.35 94.82 0.53 micro-seconds/tick: 2.519
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/symb
ol_confidence.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/brav
ais_types.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_miller_lookup_utils.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_crystal.py I41/acd
I 41/a c d :2
u+s,u,s: 2.08 1.63 0.45 micro-seconds/tick: 12.210
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_direct_space_asu.py I41/acd
I 41/a c d :2
u+s,u,s: 8.93 8.47 0.47 micro-seconds/tick: 1.227
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_pair_asu_table.py
u+s,u,s: 14.00 13.52 0.48 micro-seconds/tick: 3.291
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_crystal_asu_clusters.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_coordination_sequences.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_crystal_close_packing.py R-3mr
time groel_sampling: 1.35 seconds
R -3 m :R
u+s,u,s: 4.97 4.55 0.42 micro-seconds/tick: 1.966
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_xray.py I41/acd
concatenate inplace: OK
I 41/a c d :2
u+s,u,s: 17.92 17.43 0.48 micro-seconds/tick: 5.516
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_miller.py P31
P 31
u+s,u,s: 6.63 5.97 0.67 micro-seconds/tick: 9.404
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_reciprocal_space_asu.py P312
P 3 1 2
u+s,u,s: 1.70 1.33 0.37 micro-seconds/tick: 11.833
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_triplet_generator.py P41
P 41
u+s,u,s: 2.05 1.60 0.45 micro-seconds/tick: 18.785
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_emma.py P31
P 31
u+s,u,s: 4.12 3.62 0.50 micro-seconds/tick: 1.616
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_find_centre_of_inversion.py P31
P 31
u+s,u,s: 2.07 1.62 0.45 micro-seconds/tick: 10.387
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_expand_to_p1.py P31
P 31
u+s,u,s: 1.97 1.52 0.45 micro-seconds/tick: 15.752
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_change_basis.py P31
P 31
u+s,u,s: 2.23 1.77 0.47 micro-seconds/tick: 7.896
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_wilson_plot.py P31
P 31
u+s,u,s: 2.28 1.82 0.47 micro-seconds/tick: 13.232
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_xray_target_functors.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_xray_derivatives.py P31
P 31
u+s,u,s: 11.67 11.17 0.50 micro-seconds/tick: 7.145
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_xray_fast_gradients.py P31
P 31
u+s,u,s: 7.43 6.72 0.72 micro-seconds/tick: 42.457
from_scatterers_direct: 4 calls, 0.20 s
from_scatterers_fft: 15 calls, 0.63 s
gradients_direct: 23 calls, 1.58 s
gradients_fft: 2 calls, 0.27 s
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_xray_minimization.py P31
P 31
u+s,u,s: 46.42 45.72 0.70 micro-seconds/tick: 8.305
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/maptbx/tst
_real_space_refinement.py
u+s,u,s: 10.62 10.17 0.45 micro-seconds/tick: 12.998
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_maptbx_structure_factors.py P31
P 31
u+s,u,s: 2.15 1.68 0.47 micro-seconds/tick: 10.347
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_miller_merge_equivalents.py P31
P 31
u+s,u,s: 2.03 1.58 0.45 micro-seconds/tick: 10.883
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_miller_fft_map.py P31
P 31
u+s,u,s: 3.13 2.63 0.50 micro-seconds/tick: 2.485
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_sampled_model_density.py P31
P 31
u+s,u,s: 5.47 4.88 0.58 micro-seconds/tick: 1.840
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_fast_nv1995.py F222
F 2 2 2
u+s,u,s: 2.43 1.97 0.47 micro-seconds/tick: 10.090
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_geometry_restraints.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_geometry_restraints_lbfgs.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_geometry_restraints_2.py
u+s,u,s: 4.65 4.07 0.58 micro-seconds/tick: 2.132
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developmen
t/make_cns_input.py P31
P 31
u+s,u,s: 2.00 1.55 0.45 micro-seconds/tick: 18.741
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developmen
t/tst_cns_epsilon.py P31
CNS not available.
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developmen
t/tst_cns_hl.py P31
CNS not available.
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developmen
t/run_shelx.py P31
sh: line 1: shelxl: command not found
SHELX not available.
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_pointgroup_tools.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/sub_
lattice_tools.py
u+s,u,s: 1.80 1.43 0.37 micro-seconds/tick: 5.644
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/cose
ts.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression
/tst_find_best_cell.py
OK
libtbx.python $CCTBX_DIST/run_examples.py --Quick
/net/coral/scratch1/rwgk/auto_build/build/exe_dev/cctbx.getting_started
unit cell: (11,12,13,90,100,90)
space group: C 1 2 1
symmetry operations:
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
/net/coral/scratch1/rwgk/auto_build/build/exe_dev/cctbx.sym_equiv_sites
unit cell: (11,12,13,90,100,90)
space group: C 1 2 1
symmetry operations:
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
original_site:(0,0.13,0.51)
special_op: 0,y,1/2
is_special_position: 1
coordinates[0] = (0,0.13,0.5)
coordinates[1] = (0.5,0.63,0.5)
original_site:(0,0.13,0.53)
special_op: x,y,z
is_special_position: 0
coordinates[0] = (0,0.13,0.53)
coordinates[1] = (0,0.13,-0.53)
coordinates[2] = (0.5,0.63,0.53)
coordinates[3] = (0.5,0.63,-0.53)
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/g
etting_started.py
Unit cell: (11, 12, 13, 90, 100, 90)
Space group: C 1 2 1 (No. 5)
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
pace_group_matrices.py P31
Space group: P 31 (No. 144)
[1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0]
[0.0, -1.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.33333333333333331]
[-1.0, 1.0, 0.0, -1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.66666666666666663]
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/a
nalyze_adp.py
Input Ucif: (0.17000000000000001, 0.17000000000000001, 0.19, 0.08999999999999999
7, 0, 0)
Warning: ADP tensor is incompatible with site symmetry.
Averaged Ucif: (0.16666666666666666, 0.16666666666666666, 0.18999999999999995, 0
.083333333333333329, 0.0, 0.0)
Eigenvectors and values:
v=(0.00000 -0.00000 1.00000) lambda=0.1900
v=(0.90954 -0.41561 -0.00000) lambda=0.1667
v=(0.41561 0.90954 0.00000) lambda=0.1667
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/g
_exp_i_partial_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/t
st_exp_i_alpha_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/t
st_g_exp_i_alpha_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/t
st_structure_factor_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/t
st_structure_factor_derivatives_2.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/t
st_structure_factor_derivatives_3.py P31
P 31
u+s,u,s: 22.83 22.35 0.48 micro-seconds/tick: 0.508
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/t
st_structure_factor_derivatives_4.py --tag=internal
P 1
strudat tag: EDI
u+s,u,s: 16.52 16.03 0.48 micro-seconds/tick: 0.521
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
tructure_factor_calculus/site_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
tructure_factor_calculus/u_star_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
tructure_factor_calculus/sites_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
tructure_factor_calculus/sites_least_squares_derivatives.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/a
ll_axes.py P31
Space group: P 31 (No. 144)
Rotation type, Axis direction, Intrinsic part, Origin shift
('1', '-', '-', '-')
('3', '[0,0,1]', '(0,0,1/3)', '(0,0,0)')
('3', '[0,0,1]', '(0,0,1/3)', '(1/3,2/3,0)')
('3', '[0,0,1]', '(0,0,1/3)', '(2/3,1/3,0)')
('3', '[0,0,1]', '(0,0,2/3)', '(0,0,0)')
('3', '[0,0,1]', '(0,0,2/3)', '(1/3,2/3,0)')
('3', '[0,0,1]', '(0,0,2/3)', '(2/3,1/3,0)')
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/t
st_phase_o_phrenia.py P2
P 1 2 1
Number of scatterers: 1
At special positions: 0
Unit cell: (7.82191, 10.1685, 13.2972, 90, 109, 90)
Space group: P 1 2 1 (No. 3)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Hg1 Hg 2 ( 0.8444 0.7580 0.4206) 1.00 0.0000 [ - ]
1.01997 0.00000 0.51804 0.00000
0.0579313 0.50000 0.51989 0.00000
0.0458863 0.00000 0.01467 0.00000
0.0423267 0.43849 0.73176 0.30706
0.0417496 0.43522 0.29739 0.31214
0.0285953 0.50000 0.01661 0.50000
0.0275397 0.00000 0.38158 0.50000
0.0236526 -0.00462 0.01598 0.30704
0.0109534 0.50000 0.03812 1.00000
u+s,u,s: 1.95 1.50 0.45 micro-seconds/tick: 18.900
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/m
ap_skewness.py
Number of scatterers: 20
At special positions: 0
Unit cell: (13.5341, 17.5943, 23.0079, 83, 109, 129)
Space group: P 1 (No. 1)
Miller array info: None
Observation type: None
Type of data: complex_double, size=312
Type of sigmas: None
Number of Miller indices: 312
Anomalous flag: False
Unit cell: (13.5341, 17.5943, 23.0079, 83, 109, 129)
Space group: P 1 (No. 1)
fudge factor, phase difference, map skewness: 0.00, 0.00, 2.649
fudge factor, phase difference, map skewness: 0.10, 9.47, 2.503
fudge factor, phase difference, map skewness: 0.20, 18.51, 2.158
fudge factor, phase difference, map skewness: 0.30, 26.48, 1.71
fudge factor, phase difference, map skewness: 0.40, 36.61, 1.041
fudge factor, phase difference, map skewness: 0.50, 43.81, 0.7098
fudge factor, phase difference, map skewness: 0.60, 52.56, 0.2989
fudge factor, phase difference, map skewness: 0.70, 62.43, 0.09379
fudge factor, phase difference, map skewness: 0.80, 69.60, 0.08397
fudge factor, phase difference, map skewness: 0.90, 82.95, -0.0431
fudge factor, phase difference, map skewness: 1.00, 95.35, 0.04487
Number of scatterers: 20
At special positions: 0
Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90)
Space group: C 1 2 1 (No. 5)
Miller array info: None
Observation type: None
Type of data: complex_double, size=338
Type of sigmas: None
Number of Miller indices: 338
Anomalous flag: False
Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90)
Space group: C 1 2 1 (No. 5)
fudge factor, phase difference, map skewness: 0.00, 0.00, 2.839
fudge factor, phase difference, map skewness: 0.10, 7.70, 2.715
fudge factor, phase difference, map skewness: 0.20, 17.59, 2.268
fudge factor, phase difference, map skewness: 0.30, 25.46, 1.888
fudge factor, phase difference, map skewness: 0.40, 37.52, 1.085
fudge factor, phase difference, map skewness: 0.50, 43.53, 1.036
fudge factor, phase difference, map skewness: 0.60, 52.63, 0.3171
fudge factor, phase difference, map skewness: 0.70, 63.98, 0.09195
fudge factor, phase difference, map skewness: 0.80, 73.85, 0.09011
fudge factor, phase difference, map skewness: 0.90, 79.02, -0.01038
fudge factor, phase difference, map skewness: 1.00, 89.35, -0.1052
Number of scatterers: 20
At special positions: 0
Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Miller array info: None
Observation type: None
Type of data: complex_double, size=390
Type of sigmas: None
Number of Miller indices: 390
Anomalous flag: False
Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
fudge factor, phase difference, map skewness: 0.00, 0.00, 2.495
fudge factor, phase difference, map skewness: 0.10, 7.81, 2.318
fudge factor, phase difference, map skewness: 0.20, 19.28, 1.727
fudge factor, phase difference, map skewness: 0.30, 27.13, 1.34
fudge factor, phase difference, map skewness: 0.40, 34.94, 0.8913
fudge factor, phase difference, map skewness: 0.50, 45.39, 0.5913
fudge factor, phase difference, map skewness: 0.60, 56.67, 0.1322
fudge factor, phase difference, map skewness: 0.70, 57.98, 0.09001
fudge factor, phase difference, map skewness: 0.80, 70.26, 0.1209
fudge factor, phase difference, map skewness: 0.90, 81.99, -0.01677
fudge factor, phase difference, map skewness: 1.00, 89.24, 0.02499
Number of scatterers: 20
At special positions: 1
Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120)
Space group: R 3 2 :H (No. 155)
Miller array info: None
Observation type: None
Type of data: complex_double, size=371
Type of sigmas: None
Number of Miller indices: 371
Anomalous flag: False
Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120)
Space group: R 3 2 :H (No. 155)
fudge factor, phase difference, map skewness: 0.00, 0.00, 2.634
fudge factor, phase difference, map skewness: 0.10, 10.68, 2.245
fudge factor, phase difference, map skewness: 0.20, 14.12, 2.206
fudge factor, phase difference, map skewness: 0.30, 27.10, 1.44
fudge factor, phase difference, map skewness: 0.40, 34.39, 0.9973
fudge factor, phase difference, map skewness: 0.50, 48.76, 0.5052
fudge factor, phase difference, map skewness: 0.60, 51.14, 0.2198
fudge factor, phase difference, map skewness: 0.70, 57.86, 0.07962
fudge factor, phase difference, map skewness: 0.80, 70.29, -0.1442
fudge factor, phase difference, map skewness: 0.90, 83.72, -0.0139
fudge factor, phase difference, map skewness: 1.00, 86.79, -0.01159
Number of scatterers: 20
At special positions: 2
Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90)
Space group: F 4 3 2 (No. 209)
Miller array info: None
Observation type: None
Type of data: complex_double, size=434
Type of sigmas: None
Number of Miller indices: 434
Anomalous flag: False
Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90)
Space group: F 4 3 2 (No. 209)
fudge factor, phase difference, map skewness: 0.00, 0.00, 3.139
fudge factor, phase difference, map skewness: 0.10, 7.61, 2.694
fudge factor, phase difference, map skewness: 0.20, 18.71, 1.966
fudge factor, phase difference, map skewness: 0.30, 29.53, 1.298
fudge factor, phase difference, map skewness: 0.40, 35.33, 1.241
fudge factor, phase difference, map skewness: 0.50, 48.37, 0.6402
fudge factor, phase difference, map skewness: 0.60, 61.04, 0.2343
fudge factor, phase difference, map skewness: 0.70, 64.66, 0.06131
fudge factor, phase difference, map skewness: 0.80, 68.69, -0.04911
fudge factor, phase difference, map skewness: 0.90, 80.11, 0.08779
fudge factor, phase difference, map skewness: 1.00, 90.93, 0.01387
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
ite_symmetry_table.py
0,0,0
1/2,1/2,1/2
x,y,z
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
ite_symmetry_constraints.py
Unit cell: (12, 12, 15, 90, 90, 120)
Space group: P 6 (No. 168)
special position operator: 1/3,2/3,z
exact location of special position: (0.33333333333333331, 0.66666666666666663, 0
.0)
n_indep: 1
site_shifted: (0.33333333333333331, 0.66666666666666663, 0.10000000000000001)
independent_gradients: (0.02,)
independent_curvatures: (6.0,)
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/a
dp_symmetry_constraints.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/u
nit_cell_refinement.py
( 0, 1, 1) 8.81 - 12.52 = -3.71
( 0, 0, 2) 12.23 - 17.74 = -5.51
( 0, 2, 0) 12.71 - 17.74 = -5.03
( 1, 1, 0) 12.97 - 12.52 = 0.45
( 0, 1, 2) 13.79 - 19.85 = -6.06
( 0, 2, 1) 14.11 - 19.85 = -5.74
( 1, 1, 1) 14.35 - 15.35 = -1.00
( 1, 0, 2) 16.68 - 19.85 = -3.17
( 1, 2, 0) 17.03 - 19.85 = -2.82
( 0, 2, 2) 17.67 - 25.19 = -7.52
( 1, 1, 2) 17.86 - 21.77 = -3.91
( 0, 1, 3) 19.47 - 28.22 = -8.75
( 1, 2, 2) 21.03 - 26.74 = -5.71
( 1, 3, 0) 22.26 - 28.22 = -5.96
( 0, 2, 3) 22.41 - 32.28 = -9.87
( 1, 1, 3) 22.56 - 29.63 = -7.07
( 2, 0, 0) 22.72 - 17.74 = 4.98
( 1, 3, 1) 23.10 - 29.63 = -6.53
( 2, 1, 1) 24.40 - 21.77 = 2.63
( 0, 0, 4) 24.60 - 35.92 = -11.32
( 1, 2, 3) 25.17 - 33.53 = -8.36
( 0, 1, 4) 25.43 - 37.07 = -11.64
( 2, 0, 2) 25.87 - 25.19 = 0.68
( 2, 2, 0) 26.11 - 25.19 = 0.92
( 0, 4, 1) 26.32 - 37.07 = -10.75
( 2, 1, 2) 26.66 - 26.74 = -0.08
( 2, 2, 1) 26.84 - 26.74 = 0.10
( 1, 0, 4) 27.15 - 37.07 = -9.92
( 0, 2, 4) 27.78 - 40.33 = -12.55
( 1, 1, 4) 27.90 - 38.18 = -10.28
( 0, 4, 2) 28.44 - 40.33 = -11.89
( 1, 4, 1) 28.72 - 38.18 = -9.46
( 2, 2, 2) 28.92 - 30.98 = -2.06
( 1, 3, 3) 29.02 - 39.27 = -10.25
( 2, 1, 3) 30.08 - 33.53 = -3.45
( 2, 3, 1) 30.49 - 33.53 = -3.04
( 1, 4, 2) 30.69 - 41.38 = -10.69
( 0, 3, 4) 31.34 - 45.34 = -14.00
( 0, 1, 5) 31.56 - 46.29 = -14.73
( 2, 2, 3) 32.12 - 37.07 = -4.95
functional: 2321.58 gradient norm: 1207.44
functional: 1351.63 gradient norm: 763.055
LBFGS step
functional: 460.578 gradient norm: 305.314
LBFGS step
functional: 193.168 gradient norm: 143.672
LBFGS step
functional: 47.9382 gradient norm: 71.6896
LBFGS step
functional: 19.9431 gradient norm: 89.0333
functional: 5.22162 gradient norm: 23.2996
LBFGS step
functional: 0.773471 gradient norm: 15.0906
LBFGS step
functional: 0.0424125 gradient norm: 0.859899
LBFGS step
functional: 0.0347316 gradient norm: 0.305121
LBFGS step
functional: 0.0335577 gradient norm: 0.152589
LBFGS step
functional: 0.0328786 gradient norm: 0.127443
LBFGS step
functional: 0.0318193 gradient norm: 0.219987
LBFGS step
functional: 0.0289939 gradient norm: 0.427834
LBFGS step
functional: 0.0231493 gradient norm: 0.637841
LBFGS step
functional: 0.0265728 gradient norm: 2.44425
functional: 0.0197091 gradient norm: 1.24135
LBFGS step
functional: 0.0103005 gradient norm: 0.846735
LBFGS step
functional: 0.00286258 gradient norm: 0.33518
LBFGS step
functional: 0.00135783 gradient norm: 0.074807
LBFGS step
functional: 0.00126888 gradient norm: 0.0240333
LBFGS step
functional: 0.00125005 gradient norm: 0.0241467
LBFGS step
functional: 0.00115246 gradient norm: 0.0586706
LBFGS step
functional: 0.000998979 gradient norm: 0.066586
LBFGS step
functional: 0.00289856 gradient norm: 0.873263
functional: 0.000926905 gradient norm: 0.164675
LBFGS step
functional: 0.000721104 gradient norm: 0.10673
LBFGS step
functional: 0.000496383 gradient norm: 0.0156638
LBFGS step
functional: 0.000436098 gradient norm: 0.0187088
LBFGS step
functional: 0.000405012 gradient norm: 0.0141627
LBFGS step
functional: 0.000437225 gradient norm: 0.0606777
functional: 0.00040312 gradient norm: 0.0132962
LBFGS step
functional: 0.000400413 gradient norm: 0.00486466
LBFGS step
functional: 0.000400027 gradient norm: 0.00909827
LBFGS step
functional: 0.000399624 gradient norm: 0.00699384
LBFGS step
functional: 0.000398288 gradient norm: 0.00462512
LBFGS step
functional: 0.000395684 gradient norm: 0.00493163
LBFGS step
functional: 0.000391549 gradient norm: 0.00839464
LBFGS step
functional: 0.000397074 gradient norm: 0.0313135
functional: 0.000389326 gradient norm: 0.00955132
LBFGS step
functional: 0.000387578 gradient norm: 0.0299205
LBFGS step
functional: 0.000384514 gradient norm: 0.00250495
LBFGS step
functional: 0.000384214 gradient norm: 0.00179273
LBFGS step
functional: 0.000384067 gradient norm: 0.001681
LBFGS step
functional: 0.000383912 gradient norm: 0.00139496
LBFGS step
( 0, 1, 1) 8.81 - 8.81 = 0.00
( 0, 0, 2) 12.23 - 12.23 = 0.00
( 0, 2, 0) 12.71 - 12.71 = 0.00
( 1, 1, 0) 12.97 - 12.97 = 0.00
( 0, 1, 2) 13.79 - 13.79 = 0.00
( 0, 2, 1) 14.11 - 14.11 = -0.00
( 1, 1, 1) 14.35 - 14.34 = 0.01
( 1, 0, 2) 16.68 - 16.68 = 0.00
( 1, 2, 0) 17.03 - 17.04 = -0.01
( 0, 2, 2) 17.67 - 17.67 = -0.00
( 1, 1, 2) 17.86 - 17.86 = 0.00
( 0, 1, 3) 19.47 - 19.47 = 0.00
( 1, 2, 2) 21.03 - 21.02 = 0.01
( 1, 3, 0) 22.26 - 22.26 = 0.00
( 0, 2, 3) 22.41 - 22.41 = -0.00
( 1, 1, 3) 22.56 - 22.56 = -0.00
( 2, 0, 0) 22.72 - 22.71 = 0.01
( 1, 3, 1) 23.10 - 23.10 = 0.00
( 2, 1, 1) 24.40 - 24.40 = -0.00
( 0, 0, 4) 24.60 - 24.60 = -0.00
( 1, 2, 3) 25.17 - 25.17 = 0.00
( 0, 1, 4) 25.43 - 25.43 = 0.00
( 2, 0, 2) 25.87 - 25.87 = -0.00
( 2, 2, 0) 26.11 - 26.11 = 0.00
( 0, 4, 1) 26.32 - 26.32 = -0.00
( 2, 1, 2) 26.66 - 26.66 = -0.00
( 2, 2, 1) 26.84 - 26.84 = 0.00
( 1, 0, 4) 27.15 - 27.14 = 0.01
( 0, 2, 4) 27.78 - 27.78 = -0.00
( 1, 1, 4) 27.90 - 27.90 = -0.00
( 0, 4, 2) 28.44 - 28.44 = -0.00
( 1, 4, 1) 28.72 - 28.72 = -0.00
( 2, 2, 2) 28.92 - 28.92 = -0.00
( 1, 3, 3) 29.02 - 29.02 = 0.00
( 2, 1, 3) 30.08 - 30.08 = -0.00
( 2, 3, 1) 30.49 - 30.49 = -0.00
( 1, 4, 2) 30.69 - 30.69 = 0.00
( 0, 3, 4) 31.34 - 31.34 = 0.00
( 0, 1, 5) 31.56 - 31.56 = -0.00
( 2, 2, 3) 32.12 - 32.12 = 0.00
(7.82934, 13.9295, 14.4747, 89.9925, 89.9881, 89.9857)
u+s,u,s: 0.68 0.45 0.23 micro-seconds/tick: 15.671
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/m
iller_common_sets.py
asu a: (0, 1, 2)
asu a: (1, 2, 3)
asu a: (2, 3, 4)
asu a: (3, 4, 5)
asu a: (4, 5, 6)
asu b: (5, 6, 7)
asu b: (0, 1, 2)
asu b: (3, 4, 5)
asu b: (1, 2, 3)
asu b: (4, 5, 6)
common a: (0, 1, 2)
common a: (3, 4, 5)
common a: (1, 2, 3)
common a: (4, 5, 6)
common b: (0, 1, 2)
common b: (3, 4, 5)
common b: (1, 2, 3)
common b: (4, 5, 6)
lone a: (2, 3, 4)
lone b: (5, 6, 7)
asu a: (0, 1, 2) 0.219303858354
asu a: (1, 2, 3) 0.778915831523
asu a: (2, 3, 4) 0.508356891714
asu a: (3, 4, 5) 0.28695600136
asu a: (4, 5, 6) 0.0179399042539
asu b: (5, 6, 7) 0.363291877954
asu b: (0, 1, 2) 0.457239616905
asu b: (3, 4, 5) 0.432315374518
asu b: (1, 2, 3) 0.147730528128
asu b: (4, 5, 6) 0.228381824994
common a: (0, 1, 2) 0.219303858354
common a: (3, 4, 5) 0.28695600136
common a: (1, 2, 3) 0.778915831523
common a: (4, 5, 6) 0.0179399042539
common b: (0, 1, 2) 0.457239616905
common b: (3, 4, 5) 0.432315374518
common b: (1, 2, 3) 0.147730528128
common b: (4, 5, 6) 0.228381824994
lone a: (2, 3, 4) 0.508356891714
lone b: (5, 6, 7) 0.363291877954
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/c
hange_hand_p31.py
This example shows that a change of hand ("flipping coordinates") involves
changing the space group if the space group is enantimorphic.
Note that the interatomic distances do not change if the space group
symmetry is transformed correctly, but do change if the original space
group symmetry is simply retained.
==================
Original structure
==================
Number of scatterers: 3
At special positions: 0
Unit cell: (5, 5, 6, 90, 90, 120)
Space group: P 31 (No. 144)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Se1 Se 3 ( 0.7624 0.5887 0.3937) 1.00 0.0000 [ - ]
Se2 Se 3 ( 0.2813 0.9896 0.9449) 1.00 0.0000 [ - ]
Se3 Se 3 ( 0.4853 0.8980 0.4707) 1.00 0.0000 [ - ]
Interatomic distances:
Se1 pair count: 3 << 0.7624, 0.5887, 0.3937>>
Se2: 1.5428 ( 0.7083, 0.7187, 0.6116)
Se3: 2.2165 ( 0.4127, 0.5147, 0.1374)
Se2: 2.4626 ( 1.0104, 0.2917, 0.2782)
Se2 pair count: 3 << 0.2813, 0.9896, 0.9449>>
Se1: 1.5428 ( 0.4113, 1.1737, 0.7270)
Se3: 1.9393 ( 0.1020, 0.5873, 0.8040)
Se1: 2.4626 ( 0.8263, 1.2376, 1.0604)
Se3 pair count: 2 << 0.4853, 0.8980, 0.4707>>
Se2: 1.9393 ( 0.7083, 0.7187, 0.6116)
Se1: 2.2165 ( 0.4113, 1.1737, 0.7270)
=====================================================
Other hand with sites flipped and space group changed
=====================================================
Number of scatterers: 3
At special positions: 0
Unit cell: (5, 5, 6, 90, 90, 120)
Space group: P 32 (No. 145)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Se1 Se 3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 [ - ]
Se2 Se 3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 [ - ]
Se3 Se 3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 [ - ]
Interatomic distances:
Se1 pair count: 3 << -0.7624, -0.5887, -0.3937>>
Se2: 1.5428 ( -0.7083, -0.7187, -0.6116)
Se3: 2.2165 ( -0.4127, -0.5147, -0.1374)
Se2: 2.4626 ( -1.0104, -0.2917, -0.2782)
Se2 pair count: 3 << -0.2813, -0.9896, -0.9449>>
Se1: 1.5428 ( -0.4113, -1.1737, -0.7270)
Se3: 1.9393 ( -0.1020, -0.5873, -0.8040)
Se1: 2.4626 ( -0.8263, -1.2376, -1.0604)
Se3 pair count: 2 << -0.4853, -0.8980, -0.4707>>
Se2: 1.9393 ( -0.7083, -0.7187, -0.6116)
Se1: 2.2165 ( -0.4113, -1.1737, -0.7270)
==================================
Other hand with sites flipped only
==================================
Number of scatterers: 3
At special positions: 0
Unit cell: (5, 5, 6, 90, 90, 120)
Space group: P 31 (No. 144)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Se1 Se 3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 [ - ]
Se2 Se 3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 [ - ]
Se3 Se 3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 [ - ]
Interatomic distances:
Se1 pair count: 2 << -0.7624, -0.5887, -0.3937>>
Se2: 1.0731 ( -0.7083, -0.7187, -0.2782)
Se3: 2.2936 ( -1.1020, -0.5873, -0.1374)
Se2 pair count: 2 << -0.2813, -0.9896, -0.9449>>
Se1: 1.0731 ( -0.4113, -1.1737, -1.0604)
Se3: 2.0929 ( -0.1020, -0.5873, -1.1374)
Se3 pair count: 2 << -0.4853, -0.8980, -0.4707>>
Se2: 2.0929 ( -0.7083, -0.7187, -0.2782)
Se1: 2.2936 ( -0.8263, -1.2376, -0.7270)
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/s
teve_collins.py
x,y,z
{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{0, 0, 0}}
-y+1/4,x+3/4,z+1/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, 1}} {{1/4, 3/4, 1/4}}
y+1/4,-x+1/4,z+3/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, 1}} {{1/4, 1/4, 3/4}}
x,-y,-z
{{1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{0, 0, 0}}
-x,y+1/2,-z
{{-1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{0, 1/2, 0}}
-x,-y+1/2,z
{{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{0, 1/2, 0}}
y+1/4,x+3/4,-z+1/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, -1}} {{1/4, 3/4, 1/4}}
-y+1/4,-x+1/4,-z+3/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}} {{1/4, 1/4, 3/4}}
-x,-y,-z
{{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{0, 0, 0}}
y-1/4,-x-3/4,-z-1/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, -1}} {{-1/4, -3/4, -1/4}}
-y-1/4,x-1/4,-z-3/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, -1}} {{-1/4, -1/4, -3/4}}
-x,y,z
{{-1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{0, 0, 0}}
x,-y-1/2,z
{{1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{0, -1/2, 0}}
x,y-1/2,-z
{{1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{0, -1/2, 0}}
-y-1/4,-x-3/4,z-1/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}} {{-1/4, -3/4, -1/4}}
y-1/4,x-1/4,z-3/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}} {{-1/4, -1/4, -3/4}}
x+1/2,y+1/2,z+1/2
{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{1/2, 1/2, 1/2}}
-y+3/4,x+5/4,z+3/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, 1}} {{3/4, 5/4, 3/4}}
y+3/4,-x+3/4,z+5/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, 1}} {{3/4, 3/4, 5/4}}
x+1/2,-y+1/2,-z+1/2
{{1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{1/2, 1/2, 1/2}}
-x+1/2,y+1,-z+1/2
{{-1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{1/2, 1, 1/2}}
-x+1/2,-y+1,z+1/2
{{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{1/2, 1, 1/2}}
y+3/4,x+5/4,-z+3/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, -1}} {{3/4, 5/4, 3/4}}
-y+3/4,-x+3/4,-z+5/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}} {{3/4, 3/4, 5/4}}
-x+1/2,-y+1/2,-z+1/2
{{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{1/2, 1/2, 1/2}}
y+1/4,-x-1/4,-z+1/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, -1}} {{1/4, -1/4, 1/4}}
-y+1/4,x+1/4,-z-1/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, -1}} {{1/4, 1/4, -1/4}}
-x+1/2,y+1/2,z+1/2
{{-1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{1/2, 1/2, 1/2}}
x+1/2,-y,z+1/2
{{1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{1/2, 0, 1/2}}
x+1/2,y,-z+1/2
{{1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{1/2, 0, 1/2}}
-y+1/4,-x-1/4,z+1/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}} {{1/4, -1/4, 1/4}}
y+1/4,x+1/4,z-1/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}} {{1/4, 1/4, -1/4}}
Space group: P 4/m m m (No. 123)
(0, 0, 1) True
(0, 0, 2) True
(0, 0, 3) True
(1, 0, 0) True
(1, 0, 1) False
(1, 0, 2) True
(1, 1, 0) True
(1, 1, 1) True
(1, 1, 2) False
(2, 0, 0) False
(2, 0, 1) True
(2, 1, 0) True
(2, 1, 1) False
Space group: P 4/m m m (No. 123)
x,y,z
-y,x,z
y,-x,z
x,-y,-z
-x,y,-z
-x,-y,z
y,x,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
-y,x,-z
-x,y,z
x,-y,z
x,y,-z
-y,-x,z
y,x,z
special position operator: 0,1/2,0
distance to original site: 0.2
point group of the special position:
x,y,z
x,-y+1,-z
-x,-y+1,-z
-x,y,z
0 13.9976000786
0.01 13.9735949492
0.02 13.902379971
0.5 6.24008847468
0.5 0.0307999998331 0.034200001508
0.8 0.0900999978185 0.0899000018835
0.9 0.111299999058 0.114200003445
0.5 0.0416212081909 0.0341104492545
0.8 0.100048065186 0.0897070690989
0.9 0.12097454071 0.113592810929
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/c
r2o3_primitive_cell.py
Number of scatterers: 2
At special positions: 2
Unit cell: (4.96195, 4.96195, 13.5974, 90, 90, 120)
Space group: R -3 c :H (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1 Cr 12 ( 0.0000 0.0000 0.3476) 1.00 0.0000 [ - ]
O1 O 18 ( 0.3058 0.0000 0.2500) 1.00 0.0000 [ - ]
Cr1 pair count: 6 << 0.0000, 0.0000, 0.3476>>
O1: 1.9654 ( 0.0275, -0.3333, 0.4167)
O1: 1.9654 sym. equiv. ( 0.3333, 0.3608, 0.4167)
O1: 1.9654 sym. equiv. ( -0.3608, -0.0275, 0.4167)
O1: 2.0157 ( 0.3058, 0.0000, 0.2500)
O1: 2.0157 sym. equiv. ( 0.0000, 0.3058, 0.2500)
O1: 2.0157 sym. equiv. ( -0.3058, -0.3058, 0.2500)
O1 pair count: 4 << 0.3058, 0.0000, 0.2500>>
Cr1: 1.9654 ( 0.3333, -0.3333, 0.3191)
Cr1: 1.9654 sym. equiv. ( 0.6667, 0.3333, 0.1809)
Cr1: 2.0157 ( 0.0000, 0.0000, 0.3476)
Cr1: 2.0157 sym. equiv. ( 0.0000, 0.0000, 0.1524)
Number of scatterers: 2
At special positions: 2
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: R -3 c :R (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1 Cr 4 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ]
O1 O 6 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ]
Number of scatterers: 10
At special positions: 0
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: P 1 (No. 1)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1 Cr 1 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ]
Cr1 Cr 1 ( 0.1524 0.1524 0.1524) 1.00 0.0000 [ - ]
Cr1 Cr 1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 [ - ]
Cr1 Cr 1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 [ - ]
O1 O 1 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ]
O1 O 1 ( 0.2500 0.5558 -0.0558) 1.00 0.0000 [ - ]
O1 O 1 (-0.0558 0.2500 0.5558) 1.00 0.0000 [ - ]
O1 O 1 (-0.5558 0.0558 -0.2500) 1.00 0.0000 [ - ]
O1 O 1 (-0.2500 -0.5558 0.0558) 1.00 0.0000 [ - ]
O1 O 1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 [ - ]
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/c
r2o3_consistency_checks.py
Number of scatterers: 2
At special positions: 2
Unit cell: (4.96195, 4.96195, 13.5974, 90, 90, 120)
Space group: R -3 c :H (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1 Cr 12 ( 0.0000 0.0000 0.3476) 1.00 0.0000 [ - ]
O1 O 18 ( 0.3058 0.0000 0.2500) 1.00 0.0000 [ - ]
Cr1 pair count: 6 << 0.0000, 0.0000, 0.3476>>
O1: 1.9654 ( 0.0275, -0.3333, 0.4167)
O1: 1.9654 sym. equiv. ( 0.3333, 0.3608, 0.4167)
O1: 1.9654 sym. equiv. ( -0.3608, -0.0275, 0.4167)
O1: 2.0157 ( 0.3058, 0.0000, 0.2500)
O1: 2.0157 sym. equiv. ( 0.0000, 0.3058, 0.2500)
O1: 2.0157 sym. equiv. ( -0.3058, -0.3058, 0.2500)
O1 pair count: 4 << 0.3058, 0.0000, 0.2500>>
Cr1: 1.9654 ( 0.3333, -0.3333, 0.3191)
Cr1: 1.9654 sym. equiv. ( 0.6667, 0.3333, 0.1809)
Cr1: 2.0157 ( 0.0000, 0.0000, 0.3476)
Cr1: 2.0157 sym. equiv. ( 0.0000, 0.0000, 0.1524)
Number of scatterers: 2
At special positions: 2
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: R -3 c :R (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1 Cr 4 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ]
O1 O 6 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ]
Number of scatterers: 10
At special positions: 0
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: P 1 (No. 1)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1 Cr 1 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ]
Cr1 Cr 1 ( 0.1524 0.1524 0.1524) 1.00 0.0000 [ - ]
Cr1 Cr 1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 [ - ]
Cr1 Cr 1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 [ - ]
O1 O 1 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ]
O1 O 1 ( 0.2500 0.5558 -0.0558) 1.00 0.0000 [ - ]
O1 O 1 (-0.0558 0.2500 0.5558) 1.00 0.0000 [ - ]
O1 O 1 (-0.5558 0.0558 -0.2500) 1.00 0.0000 [ - ]
O1 O 1 (-0.2500 -0.5558 0.0558) 1.00 0.0000 [ - ]
O1 O 1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 [ - ]
Cr1 pair count: 6 << 0.3476, 0.3476, 0.3476>>
O1: 1.9654 ( 0.4442, 0.0558, 0.7500)
O1: 1.9654 ( 0.7500, 0.4442, 0.0558)
O1: 1.9654 ( 0.0558, 0.7500, 0.4442)
O1: 2.0157 ( 0.2500, 0.5558, -0.0558)
O1: 2.0157 ( -0.0558, 0.2500, 0.5558)
O1: 2.0157 ( 0.5558, -0.0558, 0.2500)
Cr1 pair count: 6 << 0.1524, 0.1524, 0.1524>>
O1: 1.9654 ( 0.0558, -0.2500, 0.4442)
O1: 1.9654 ( 0.4442, 0.0558, -0.2500)
O1: 1.9654 ( -0.2500, 0.4442, 0.0558)
O1: 2.0157 ( 0.2500, 0.5558, -0.0558)
O1: 2.0157 ( -0.0558, 0.2500, 0.5558)
O1: 2.0157 ( 0.5558, -0.0558, 0.2500)
Cr1 pair count: 6 << -0.3476, -0.3476, -0.3476>>
O1: 1.9654 ( -0.4442, -0.0558, -0.7500)
O1: 1.9654 ( -0.7500, -0.4442, -0.0558)
O1: 1.9654 ( -0.0558, -0.7500, -0.4442)
O1: 2.0157 ( -0.2500, -0.5558, 0.0558)
O1: 2.0157 ( 0.0558, -0.2500, -0.5558)
O1: 2.0157 ( -0.5558, 0.0558, -0.2500)
Cr1 pair count: 6 << -0.1524, -0.1524, -0.1524>>
O1: 1.9654 ( -0.0558, 0.2500, -0.4442)
O1: 1.9654 ( -0.4442, -0.0558, 0.2500)
O1: 1.9654 ( 0.2500, -0.4442, -0.0558)
O1: 2.0157 ( -0.2500, -0.5558, 0.0558)
O1: 2.0157 ( 0.0558, -0.2500, -0.5558)
O1: 2.0157 ( -0.5558, 0.0558, -0.2500)
O1 pair count: 4 << 0.5558, -0.0558, 0.2500>>
Cr1: 1.9654 ( 0.6524, -0.3476, 0.6524)
Cr1: 1.9654 ( 0.8476, -0.1524, -0.1524)
Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476)
Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524)
O1 pair count: 4 << 0.2500, 0.5558, -0.0558>>
Cr1: 1.9654 ( 0.6524, 0.6524, -0.3476)
Cr1: 1.9654 ( -0.1524, 0.8476, -0.1524)
Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476)
Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524)
O1 pair count: 4 << -0.0558, 0.2500, 0.5558>>
Cr1: 1.9654 ( -0.1524, -0.1524, 0.8476)
Cr1: 1.9654 ( -0.3476, 0.6524, 0.6524)
Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476)
Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524)
O1 pair count: 4 << -0.5558, 0.0558, -0.2500>>
Cr1: 1.9654 ( -0.6524, 0.3476, -0.6524)
Cr1: 1.9654 ( -0.8476, 0.1524, 0.1524)
Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476)
Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524)
O1 pair count: 4 << -0.2500, -0.5558, 0.0558>>
Cr1: 1.9654 ( -0.6524, -0.6524, 0.3476)
Cr1: 1.9654 ( 0.1524, -0.8476, 0.1524)
Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476)
Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524)
O1 pair count: 4 << 0.0558, -0.2500, -0.5558>>
Cr1: 1.9654 ( 0.1524, 0.1524, -0.8476)
Cr1: 1.9654 ( 0.3476, -0.6524, -0.6524)
Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476)
Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524)
Coordination sequences for ICSD structure
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
TD10: 1345.00
Coordination sequences for P1 structure
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
TD10: 1345.00
(2, 2, 2) 86.0508424883 86.0508424883
(4, 4, 4) 113.047557719 113.047557719
(3, 2, 3) 40.4154044721 40.4154044721
(3, 3, 2) 40.4154044721 40.4154044721
(2, 3, 3) 40.4154044721 40.4154044721
(1, 0, 1) 95.4889181855 95.4889181855
(1, 1, 0) 95.4889181855 95.4889181855
(0, 1, 1) 95.4889181855 95.4889181855
(2, 1, 1) 162.211900743 162.211900743
(1, 1, 2) 162.211900743 162.211900743
(1, 2, 1) 162.211900743 162.211900743
(4, 3, 3) 155.00906081 155.00906081
(3, 3, 4) 155.00906081 155.00906081
(3, 4, 3) 155.00906081 155.00906081
(0, -1, 1) 169.838481281 169.838481281
(-1, 0, 1) 169.838481281 169.838481281
(1, -1, 0) 169.838481281 169.838481281
(2, 1, 0) 77.6623864446 77.6623864446
(1, 0, 2) 77.6623864446 77.6623864446
(0, 2, 1) 77.6623864446 77.6623864446
(1, 2, 0) 77.6623864446 77.6623864446
(0, 1, 2) 77.6623864446 77.6623864446
(2, 0, 1) 77.6623864446 77.6623864446
(3, 2, 1) 190.423823139 190.423823139
(2, 1, 3) 190.423823139 190.423823139
(1, 3, 2) 190.423823139 190.423823139
(2, 3, 1) 190.423823139 190.423823139
(1, 2, 3) 190.423823139 190.423823139
(3, 1, 2) 190.423823139 190.423823139
(4, 3, 2) 47.1902503064 47.1902503064
(3, 2, 4) 47.1902503064 47.1902503064
(2, 4, 3) 47.1902503064 47.1902503064
(3, 4, 2) 47.1902503064 47.1902503064
(2, 3, 4) 47.1902503064 47.1902503064
(4, 2, 3) 47.1902503064 47.1902503064
(5, 4, 3) 38.7011643914 38.7011643914
(4, 3, 5) 38.7011643914 38.7011643914
(3, 5, 4) 38.7011643914 38.7011643914
(4, 5, 3) 38.7011643914 38.7011643914
(3, 4, 5) 38.7011643914 38.7011643914
(5, 3, 4) 38.7011643914 38.7011643914
(4, 2, 4) 126.854496289 126.854496289
(4, 4, 2) 126.854496289 126.854496289
(2, 4, 4) 126.854496289 126.854496289
(2, 0, 2) 159.758114444 159.758114444
(2, 2, 0) 159.758114444 159.758114444
(0, 2, 2) 159.758114444 159.758114444
(2, 0, 0) 52.4585599646 52.4585599646
(0, 0, 2) 52.4585599646 52.4585599646
(0, 2, 0) 52.4585599646 52.4585599646
(4, 2, 2) 19.175305094 19.175305094
(2, 2, 4) 19.175305094 19.175305094
(2, 4, 2) 19.175305094 19.175305094
(3, 1, 4) 22.6189348657 22.6189348657
(4, 3, 1) 22.6189348657 22.6189348657
(1, 4, 3) 22.6189348657 22.6189348657
(1, 3, 4) 22.6189348657 22.6189348657
(3, 4, 1) 22.6189348657 22.6189348657
(4, 1, 3) 22.6189348657 22.6189348657
(2, 0, 3) 16.0896242359 16.0896242359
(3, 2, 0) 16.0896242359 16.0896242359
(0, 3, 2) 16.0896242359 16.0896242359
(0, 2, 3) 16.0896242359 16.0896242359
(2, 3, 0) 16.0896242359 16.0896242359
(3, 0, 2) 16.0896242359 16.0896242359
(-1, -2, 1) 53.0970522234 53.0970522234
(1, -1, 2) 53.0970522234 53.0970522234
(-1, 2, 1) 53.0970522234 53.0970522234
(-1, 1, 2) 53.0970522234 53.0970522234
(2, -1, 1) 53.0970522234 53.0970522234
(-2, -1, 1) 53.0970522234 53.0970522234
(0, -1, 2) 18.7461313511 18.7461313511
(0, -2, 1) 18.7461313511 18.7461313511
(-2, 0, 1) 18.7461313511 18.7461313511
(1, -2, 0) 18.7461313511 18.7461313511
(-1, 0, 2) 18.7461313511 18.7461313511
(2, -1, 0) 18.7461313511 18.7461313511
(3, 1, 0) 132.488142531 132.488142531
(1, 0, 3) 132.488142531 132.488142531
(0, 3, 1) 132.488142531 132.488142531
(1, 3, 0) 132.488142531 132.488142531
(0, 1, 3) 132.488142531 132.488142531
(3, 0, 1) 132.488142531 132.488142531
(4, 2, 1) 14.1831500279 14.1831500279
(2, 1, 4) 14.1831500279 14.1831500279
(1, 4, 2) 14.1831500279 14.1831500279
(2, 4, 1) 14.1831500279 14.1831500279
(1, 2, 4) 14.1831500279 14.1831500279
(4, 1, 2) 14.1831500279 14.1831500279
(5, 3, 2) 121.452908825 121.452908825
(3, 2, 5) 121.452908825 121.452908825
(2, 5, 3) 121.452908825 121.452908825
(3, 5, 2) 121.452908825 121.452908825
(2, 3, 5) 121.452908825 121.452908825
(5, 2, 3) 121.452908825 121.452908825
(0, -2, 2) 121.476041154 121.476041154
(-2, 0, 2) 121.476041154 121.476041154
(2, -2, 0) 121.476041154 121.476041154
(1, -1, 3) 39.0693132248 39.0693132248
(-1, 3, 1) 39.0693132248 39.0693132248
(-1, -3, 1) 39.0693132248 39.0693132248
(-3, -1, 1) 39.0693132248 39.0693132248
(-1, 1, 3) 39.0693132248 39.0693132248
(3, -1, 1) 39.0693132248 39.0693132248
(4, 2, 0) 133.588352208 133.588352208
(2, 0, 4) 133.588352208 133.588352208
(0, 4, 2) 133.588352208 133.588352208
(2, 4, 0) 133.588352208 133.588352208
(0, 2, 4) 133.588352208 133.588352208
(4, 0, 2) 133.588352208 133.588352208
(3, 0, 3) 75.3123159831 75.3123159831
(3, 3, 0) 75.3123159831 75.3123159831
(0, 3, 3) 75.3123159831 75.3123159831
(-1, -1, 2) 219.874202958 219.874202958
(1, -2, 1) 219.874202958 219.874202958
(-2, 1, 1) 219.874202958 219.874202958
(4, 1, 1) 75.3123159831 75.3123159831
(1, 1, 4) 75.3123159831 75.3123159831
(1, 4, 1) 75.3123159831 75.3123159831
(3, 0, 4) 7.74006832091 7.74006832091
(4, 3, 0) 7.74006832091 7.74006832091
(0, 4, 3) 7.74006832091 7.74006832091
(0, 3, 4) 7.74006832091 7.74006832091
(3, 4, 0) 7.74006832091 7.74006832091
(4, 0, 3) 7.74006832091 7.74006832091
(-2, -3, 1) 92.880272839 92.880272839
(2, -1, 3) 92.880272839 92.880272839
(-1, 3, 2) 92.880272839 92.880272839
(-1, 2, 3) 92.880272839 92.880272839
(3, -1, 2) 92.880272839 92.880272839
(-3, -2, 1) 92.880272839 92.880272839
(-1, -2, 2) 9.22539071273 9.22539071273
(1, -2, 2) 9.22539071273 9.22539071273
(-2, 2, 1) 9.22539071273 9.22539071273
(-2, 1, 2) 9.22539071273 9.22539071273
(2, -2, 1) 9.22539071273 9.22539071273
(-2, -1, 2) 9.22539071273 9.22539071273
(0, -1, 3) 58.7597521751 58.7597521751
(0, -3, 1) 58.7597521751 58.7597521751
(-3, 0, 1) 58.7597521751 58.7597521751
(1, -3, 0) 58.7597521751 58.7597521751
(-1, 0, 3) 58.7597521751 58.7597521751
(3, -1, 0) 58.7597521751 58.7597521751
(4, 1, 0) 8.38469863314 8.38469863314
(1, 0, 4) 8.38469863314 8.38469863314
(0, 4, 1) 8.38469863314 8.38469863314
(1, 4, 0) 8.38469863314 8.38469863314
(0, 1, 4) 8.38469863314 8.38469863314
(4, 0, 1) 8.38469863314 8.38469863314
(-2, -2, 2) 63.3334064079 63.3334064079
(2, -2, 2) 63.3334064079 63.3334064079
(-2, 2, 2) 63.3334064079 63.3334064079
(4, 0, 0) 76.9075882126 76.9075882126
(0, 0, 4) 76.9075882126 76.9075882126
(0, 4, 0) 76.9075882126 76.9075882126
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/r
educed_cell_two_folds.py
(-1, -1, -1, 0, 0, 1, 0, 1, 0) (-1, 1, 1) (0, 1, 1)
(-1, -1, 0, 0, 1, 0, 0, -1, -1) (1, -2, 1) (0, 1, 0)
(-1, -1, 0, 0, 1, 0, 0, 0, -1) (-1, 2, 0) (0, 1, 0)
(-1, -1, 0, 0, 1, 0, 0, 1, -1) (-1, 2, 1) (0, 1, 0)
(-1, -1, 1, 0, 0, -1, 0, -1, 0) (1, -1, 1) (0, -1, 1)
(-1, 0, -1, 0, -1, -1, 0, 0, 1) (-1, -1, 2) (0, 0, 1)
(-1, 0, -1, 0, -1, 0, 0, 0, 1) (-1, 0, 2) (0, 0, 1)
(-1, 0, -1, 0, -1, 1, 0, 0, 1) (-1, 1, 2) (0, 0, 1)
(-1, 0, 0, -1, 0, -1, 1, -1, 0) (0, -1, 1) (1, -1, 1)
(-1, 0, 0, -1, 0, 1, -1, 1, 0) (0, 1, 1) (-1, 1, 1)
(-1, 0, 0, -1, 1, -1, 0, 0, -1) (0, 1, 0) (1, -2, 1)
(-1, 0, 0, -1, 1, 0, 0, 0, -1) (0, 1, 0) (-1, 2, 0)
(-1, 0, 0, -1, 1, 1, 0, 0, -1) (0, 1, 0) (-1, 2, 1)
(-1, 0, 0, 0, -1, -1, 0, 0, 1) (0, -1, 2) (0, 0, 1)
(-1, 0, 0, 0, -1, 0, -1, -1, 1) (0, 0, 1) (-1, -1, 2)
(-1, 0, 0, 0, -1, 0, -1, 0, 1) (0, 0, 1) (-1, 0, 2)
(-1, 0, 0, 0, -1, 0, -1, 1, 1) (0, 0, 1) (-1, 1, 2)
(-1, 0, 0, 0, -1, 0, 0, -1, 1) (0, 0, 1) (0, -1, 2)
(-1, 0, 0, 0, -1, 0, 0, 0, 1) (0, 0, 1) (0, 0, 1)
(-1, 0, 0, 0, -1, 0, 0, 1, 1) (0, 0, 1) (0, 1, 2)
(-1, 0, 0, 0, -1, 0, 1, -1, 1) (0, 0, 1) (1, -1, 2)
(-1, 0, 0, 0, -1, 0, 1, 0, 1) (0, 0, 1) (1, 0, 2)
(-1, 0, 0, 0, -1, 0, 1, 1, 1) (0, 0, 1) (1, 1, 2)
(-1, 0, 0, 0, -1, 1, 0, 0, 1) (0, 1, 2) (0, 0, 1)
(-1, 0, 0, 0, 0, -1, 0, -1, 0) (0, -1, 1) (0, -1, 1)
(-1, 0, 0, 0, 0, 1, 0, 1, 0) (0, 1, 1) (0, 1, 1)
(-1, 0, 0, 0, 1, -1, 0, 0, -1) (0, 1, 0) (0, -2, 1)
(-1, 0, 0, 0, 1, 0, 0, -1, -1) (0, -2, 1) (0, 1, 0)
(-1, 0, 0, 0, 1, 0, 0, 0, -1) (0, 1, 0) (0, 1, 0)
(-1, 0, 0, 0, 1, 0, 0, 1, -1) (0, 2, 1) (0, 1, 0)
(-1, 0, 0, 0, 1, 1, 0, 0, -1) (0, 1, 0) (0, 2, 1)
(-1, 0, 0, 1, 0, -1, -1, -1, 0) (0, -1, 1) (-1, -1, 1)
(-1, 0, 0, 1, 0, 1, 1, 1, 0) (0, 1, 1) (1, 1, 1)
(-1, 0, 0, 1, 1, -1, 0, 0, -1) (0, 1, 0) (-1, -2, 1)
(-1, 0, 0, 1, 1, 0, 0, 0, -1) (0, 1, 0) (1, 2, 0)
(-1, 0, 0, 1, 1, 1, 0, 0, -1) (0, 1, 0) (1, 2, 1)
(-1, 0, 1, 0, -1, -1, 0, 0, 1) (1, -1, 2) (0, 0, 1)
(-1, 0, 1, 0, -1, 0, 0, 0, 1) (1, 0, 2) (0, 0, 1)
(-1, 0, 1, 0, -1, 1, 0, 0, 1) (1, 1, 2) (0, 0, 1)
(-1, 1, -1, 0, 0, -1, 0, -1, 0) (-1, -1, 1) (0, -1, 1)
(-1, 1, 0, 0, 1, 0, 0, -1, -1) (-1, -2, 1) (0, 1, 0)
(-1, 1, 0, 0, 1, 0, 0, 0, -1) (1, 2, 0) (0, 1, 0)
(-1, 1, 0, 0, 1, 0, 0, 1, -1) (1, 2, 1) (0, 1, 0)
(-1, 1, 1, 0, 0, 1, 0, 1, 0) (1, 1, 1) (0, 1, 1)
(0, -1, -1, -1, 0, 1, 0, 0, -1) (-1, 1, 0) (-1, 1, 1)
(0, -1, -1, 0, -1, 0, -1, 1, 0) (-1, 0, 1) (-1, 1, 1)
(0, -1, 0, -1, 0, 0, -1, 1, -1) (-1, 1, 1) (-1, 1, 0)
(0, -1, 0, -1, 0, 0, 0, 0, -1) (-1, 1, 0) (-1, 1, 0)
(0, -1, 0, -1, 0, 0, 1, -1, -1) (1, -1, 1) (-1, 1, 0)
(0, -1, 1, -1, 0, -1, 0, 0, -1) (-1, 1, 0) (1, -1, 1)
(0, -1, 1, 0, -1, 0, 1, -1, 0) (1, 0, 1) (1, -1, 1)
(0, 0, -1, -1, -1, 1, -1, 0, 0) (-1, 1, 1) (-1, 0, 1)
(0, 0, -1, 0, -1, 0, -1, 0, 0) (-1, 0, 1) (-1, 0, 1)
(0, 0, -1, 1, -1, -1, -1, 0, 0) (-1, -1, 1) (-1, 0, 1)
(0, 0, 1, -1, -1, -1, 1, 0, 0) (1, -1, 1) (1, 0, 1)
(0, 0, 1, 0, -1, 0, 1, 0, 0) (1, 0, 1) (1, 0, 1)
(0, 0, 1, 1, -1, 1, 1, 0, 0) (1, 1, 1) (1, 0, 1)
(0, 1, -1, 0, -1, 0, -1, -1, 0) (-1, 0, 1) (-1, -1, 1)
(0, 1, -1, 1, 0, -1, 0, 0, -1) (1, 1, 0) (-1, -1, 1)
(0, 1, 0, 1, 0, 0, -1, -1, -1) (-1, -1, 1) (1, 1, 0)
(0, 1, 0, 1, 0, 0, 0, 0, -1) (1, 1, 0) (1, 1, 0)
(0, 1, 0, 1, 0, 0, 1, 1, -1) (1, 1, 1) (1, 1, 0)
(0, 1, 1, 0, -1, 0, 1, 1, 0) (1, 0, 1) (1, 1, 1)
(0, 1, 1, 1, 0, 1, 0, 0, -1) (1, 1, 0) (1, 1, 1)
(1, -1, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 1, 1)
(1, -1, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 1, 0)
(1, -1, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, -1, 1)
(1, 0, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 0, 1)
(1, 0, 0, -1, -1, 0, -1, 0, -1) (-2, 1, 1) (1, 0, 0)
(1, 0, 0, -1, -1, 0, 0, 0, -1) (-2, 1, 0) (1, 0, 0)
(1, 0, 0, -1, -1, 0, 1, 0, -1) (2, -1, 1) (1, 0, 0)
(1, 0, 0, 0, -1, 0, -1, 0, -1) (-2, 0, 1) (1, 0, 0)
(1, 0, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (1, 0, 0)
(1, 0, 0, 0, -1, 0, 1, 0, -1) (2, 0, 1) (1, 0, 0)
(1, 0, 0, 1, -1, 0, -1, 0, -1) (-2, -1, 1) (1, 0, 0)
(1, 0, 0, 1, -1, 0, 0, 0, -1) (2, 1, 0) (1, 0, 0)
(1, 0, 0, 1, -1, 0, 1, 0, -1) (2, 1, 1) (1, 0, 0)
(1, 0, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 0, 1)
(1, 1, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, -1, 1)
(1, 1, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 1, 0)
(1, 1, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 1, 1)
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/l
ebedev_2005_perturbation.py
s={{6732.6948, -1414.631, -2529.5033},
{-1414.631, 4437.1585, -884.7347},
{-2529.5033, -884.7347, 7208.6892}}
m={{0, 0, -1},
{0, -1, 0},
{-1, 0, 0}}
rotation type: 2
axis direction: (-1, 0, 1)
score given: 0.06996537
score reproduced: 0.0699653749294
Le Page delta: 0.0848717968347
s={{6176.9399, 260.7664, 128.5781},
{260.7664, 1340.4385, -14.6349},
{128.5781, -14.6349, 524.5932}}
m={{-1, 0, 0},
{0, -1, 0},
{1, 0, 1}}
rotation type: 2
axis direction: (0, 0, 1)
score given: 0.06177181
score reproduced: 0.0617717889751
Le Page delta: 0.0750886664342
s={{7578.2248, -1951.4527, -1447.0019},
{-1951.4527, 7501.6385, -256.6406},
{-1447.0019, -256.6406, 7208.6892}}
m={{-1, 0, 0},
{0, 0, -1},
{0, -1, 0}}
rotation type: 2
axis direction: (0, -1, 1)
score given: 0.03867617
score reproduced: 0.0386761646506
Le Page delta: 0.0472278316943
s={{7930.4368, -2942.6005, -1480.2461},
{-2942.6005, 9333.8785, -429.2985},
{-1480.2461, -429.2985, 7208.6892}}
m={{0, -1, 0},
{-1, 0, 0},
{0, 0, -1}}
rotation type: 2
axis direction: (-1, 1, 0)
score given: 0.11207609
score reproduced: 0.112076089497
Le Page delta: 0.134026806814
s={{8473.7548, -1587.0355, -175.9529},
{-1587.0355, 4437.1585, -394.5165},
{-175.9529, -394.5165, 7208.6892}}
m={{-1, 0, 0},
{0, -1, 0},
{0, 0, 1}}
rotation type: 2
axis direction: (0, 0, 1)
score given: 0.06714734
score reproduced: 0.0671473468463
Le Page delta: 0.0815139175486
s={{10414.8148, -414.5907, 2452.0864},
{-414.5907, 2172.6785, -304.2978},
{2452.0864, -304.2978, 5610.6092}}
m={{1, 0, 0},
{0, -1, 0},
{-1, 0, -1}}
rotation type: 2
axis direction: (-2, 0, 1)
score given: 0.06543032
score reproduced: 0.0654303257975
Le Page delta: 0.0794643933624
s={{9817.4017, -451.9168, 1807.5581},
{-451.9168, 4437.1585, -451.9168},
{1807.5581, -451.9168, 4212.5292}}
m={{1, 0, 0},
{0, -1, 0},
{-1, 0, -1}}
rotation type: 2
axis direction: (-2, 0, 1)
score given: 0.05202084
score reproduced: 0.0520208375975
Le Page delta: 0.063372263802
s={{2814.6208, 446.7217, -65.5759},
{446.7217, 9333.8785, -646.4419},
{-65.5759, -646.4419, 3014.4492}}
m={{0, 0, 1},
{0, -1, 0},
{1, 0, 0}}
rotation type: 2
axis direction: (1, 0, 1)
score given: 0.03361885
score reproduced: 0.0336188434566
Le Page delta: 0.0410819848677
s={{9103.413, 420.0088, 352.4837},
{420.0088, 1340.4385, -228.8041},
{352.4837, -228.8041, 2016.3692}}
m={{1, 0, 0},
{-1, -1, 0},
{0, 0, -1}}
rotation type: 2
axis direction: (-2, 1, 0)
score given: 0.10323493
score reproduced: 0.103234924615
Le Page delta: 0.12388279713
s={{9046.4187, 1355.7037, -75.0535},
{1355.7037, 4437.1585, -403.7364},
{-75.0535, -403.7364, 1218.2892}}
m={{-1, 0, 0},
{0, -1, 0},
{0, -1, 1}}
rotation type: 2
axis direction: (0, 0, 1)
score given: 0.0819319
score reproduced: 0.0819319050724
Le Page delta: 0.0990441384163
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/l
e_page_1982_vs_lebedev_2005.py
OK
libtbx.python $CCTBX_DIST/cctbx/web/replay.py $BUILD_SRC/phenix_regression/cctbx
/web/[a-z]* | grep -i error
cctbx Error: Brick is not available for the given space group representation.
libtbx.python $IOTBX_DIST/run_tests.py --Quick
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_wildca
rd.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_simple
_parser.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phil.p
y
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_crysta
l_symmetry_from_any.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/kriber/tst
_strudat.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/hybrid
_36.py exercise
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/pd
b/tst_ext.py
time hy36recode_width_4_all: 0.37 s (0.150 micro s per encode-decode cycle)
u+s,u,s: 4.10 3.55 0.55 micro-seconds/tick: 2.318
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_at
om_name_interpretation.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_pd
b.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/space_
group_symbols.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/tst_cn
s.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/
tst_merge.py P31
P 31
u+s,u,s: 2.18 1.72 0.47 micro-seconds/tick: 5.060
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/
no_merge_original_index.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/mt
z/tst_ext.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/extrac
t_from_symop_lib.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/tst.py
P31
P 31
u+s,u,s: 2.85 2.35 0.50 micro-seconds/tick: 5.553
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_reflec
tion_file_utils.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/
tst_adsc.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/
tst_debug_write.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/xplor/tst_
xplormap.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phases
.py P31
Writing tmp.pdb
Writing: tmp.phs
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/regression
/tst_reflection_statistics.py Fdd2 P31m
F d d 2
P 3 1 m
u+s,u,s: 17.57 15.97 1.60 micro-seconds/tick: 10.231
OK
libtbx.python $PYCIFRW_DIST/example_quartz.py
Quartz
Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120)
Space group: P 62 2 2 (No. 180)
Number of scatterers: 2
At special positions: 2
Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120)
Space group: P 62 2 2 (No. 180)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Si Si 3 ( 0.5000 0.0000 0.0000) 1.00 0.0000 [ - ]
O O 6 ( 0.4152 0.2076 0.1667) 1.00 0.0000 [ - ]
Miller array info: None
Observation type: None
Type of data: double, size=7
Type of sigmas: None
Number of Miller indices: 7
Anomalous flag: False
Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120)
Space group: P 62 2 2 (No. 180)
(1, 0, 0) 16.3411903973
(1, 0, 1) 36.7174676184
(1, 0, 2) 6.95481744834
(1, 1, 0) 14.6833934028
(1, 1, 1) 0.494136411192
(2, 0, 0) 14.7292081893
(2, 0, 1) 12.9597677572
OK
libtbx.python $CLIPPER_ADAPTBX_DIST/clipper/tst_sigmaa.py
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 4.90 4.37 0.53 micro-seconds/tick: 28.006
libtbx.python $MMTBX_DIST/run_tests.py --Quick
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/rotamer/ro
tamer_eval.py
Skipping exercise(): rotarama_data directory not available
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/real_space
/tst.py
OK: real_space: u+s,u,s: 167.67 160.75 6.92 micro-seconds/tick: 960.796
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dbe/tst_db
e.py
>>> Adding BDE..........
Total number of
DBE built: 45
bond: 40
ring centers: 1
lone pairs: 4
covalent bonds: 40
non-H covalent bonds: 21
DBE scattering dictionaries:
Number of scattering types: 10
Type Number sf(0) Gaussians
D1 11 0.22 1
D5 6 0.20 1
D2 5 0.16 1
D4 5 0.14 1
D8 4 0.11 1
D3 3 0.09 1
D6 5 0.08 1
D7 1 0.07 1
D10 4 0.05 1
D9 1 -0.30 1
sf(0) = scattering factor at diffraction angle 0.
HETATM 1 D7 DBE 1 1.630 -1.554 -1.815 1.00 1.26 D7
HETATM 2 D3 DBE 2 2.387 -2.396 -1.821 1.00 1.34 D3
HETATM 3 D5 DBE 3 1.733 -0.685 -2.660 1.00 1.03 D5
HETATM 4 D5 DBE 4 0.997 -0.542 -1.714 1.00 1.03 D5
HETATM 5 D5 DBE 5 1.817 0.185 -3.486 1.00 1.03 D5
HETATM 6 D1 DBE 6 2.576 -0.898 -3.654 1.00 1.19 D1
HETATM 7 D5 DBE 7 0.343 0.464 -1.605 1.00 1.03 D5
HETATM 8 D1 DBE 8 0.253 -0.476 -0.641 1.00 1.19 D1
HETATM 9 D5 DBE 9 1.158 1.204 -3.380 1.00 0.95 D5
HETATM 10 D1 DBE 10 1.974 1.097 -4.424 1.00 1.19 D1
HETATM 11 D5 DBE 11 0.420 1.340 -2.446 1.00 0.95 D5
HETATM 12 D1 DBE 12 -0.384 1.541 -1.402 1.00 1.19 D1
HETATM 13 D4 DBE 13 0.477 2.272 -3.300 1.00 0.91 D4
HETATM 14 D4 DBE 14 0.677 3.542 -3.290 1.00 0.91 D4
HETATM 15 D1 DBE 15 0.333 2.962 -4.401 1.00 1.10 D1
HETATM 16 D1 DBE 16 -0.539 3.079 -3.350 1.00 1.10 D1
HETATM 17 D6 DBE 17 1.816 4.161 -3.359 1.00 0.91 D6
HETATM 18 D1 DBE 18 0.677 4.846 -3.199 1.00 0.99 D1
HETATM 19 D4 DBE 19 1.192 4.075 -2.265 1.00 0.83 D4
HETATM 20 D2 DBE 20 2.896 4.727 -3.371 1.00 1.10 D2
HETATM 21 D2 DBE 21 2.849 3.558 -3.510 1.00 1.10 D2
HETATM 22 D2 DBE 22 2.394 4.228 -4.408 1.00 1.10 D2
HETATM 23 D8 DBE 23 1.752 3.869 -1.311 1.00 0.99 D8
HETATM 24 D6 DBE 24 0.749 4.146 -1.136 1.00 0.83 D6
HETATM 25 D8 DBE 25 1.042 4.890 2.030 1.00 0.99 D8
HETATM 26 D4 DBE 26 0.584 4.487 1.090 1.00 0.91 D4
HETATM 27 D6 DBE 27 1.092 5.584 1.239 1.00 0.95 D6
HETATM 28 D6 DBE 28 0.217 4.137 -0.109 1.00 0.91 D6
HETATM 29 D1 DBE 29 0.619 3.240 0.828 1.00 1.10 D1
HETATM 30 D1 DBE 30 -0.568 3.906 0.916 1.00 1.10 D1
HETATM 31 D2 DBE 31 -0.470 4.416 -1.090 1.00 1.07 D2
HETATM 32 D8 DBE 32 1.410 8.867 2.122 1.00 0.99 D8
HETATM 33 D8 DBE 33 0.653 8.303 2.249 1.00 1.03 D8
HETATM 34 D6 DBE 34 1.592 6.648 1.254 1.00 1.07 D6
HETATM 35 D2 DBE 35 1.099 6.286 0.217 1.00 1.15 D2
HETATM 36 D4 DBE 36 1.577 7.805 1.851 1.00 0.99 D4
HETATM 37 D1 DBE 37 2.366 6.934 2.309 1.00 1.26 D1
HETATM 38 D1 DBE 38 2.565 7.521 1.061 1.00 1.26 D1
HETATM 39 D3 DBE 39 0.918 1.686 3.084 1.00 1.46 D3
HETATM 40 D3 DBE 40 0.782 2.788 3.272 1.00 1.46 D3
HETATM 41 D9 DBE 41 1.075 0.334 -2.554 1.00 0.95 D9
HETATM 42 D10 DBE 42 2.370 3.660 -0.690 1.00 1.19 D1
HETATM 43 D10 DBE 43 2.614 3.609 -1.283 1.00 1.19 D1
HETATM 44 D10 DBE 44 1.345 4.997 2.883 1.00 1.11 D1
HETATM 45 D10 DBE 45 1.076 4.418 2.809 1.00 1.11 D1
Scattering dictionary for combined xray_structure:
Number of scattering types: 14
Type Number sf(0) Gaussians
O 6 8.00 6
N 3 7.00 6
C 13 6.00 6
H 19 1.00 6
D1 11 0.22 1
D5 6 0.20 1
D2 5 0.16 1
D4 5 0.14 1
D8 4 0.11 1
D3 3 0.09 1
D6 5 0.08 1
D7 1 0.07 1
D10 4 0.05 1
D9 1 -0.30 1
sf(0) = scattering factor at diffraction angle 0.
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement
/tst_anomalous_scatterer_groups.py P3
P 3
u+s,u,s: 4.05 3.45 0.60 micro-seconds/tick: 8.742
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement
/tst_rigid_body.py
|----(resolution: 2.00 - 41.94 A)---------------------------------------------|
| |
| r_work= 0.0000 r_free= 0.0000 ksol= 0.00 Bsol= 0.00 scale= 1.000 |
| |
| overall anisotropic scale matrix (Cartesian basis): |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) |
| (B11+B22+B33)/3 = 0.00 |
| |
| maximum likelihood estimate for coordinate error: -0.00 A |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| Bin Resolution Compl. No. Refl. R-factors Targets |
|number range work test work test work test|
| 1: 41.9535 - 2.8845 1.00 2301 254 0.0000 0.0000 0 0|
| 2: 2.8845 - 2.2896 1.00 2197 237 0.0000 0.0000 0 0|
| 3: 2.2896 - 2.0001 1.00 2153 247 0.0000 0.0000 0 0|
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
| |
| Bin Resolution No. Refl. FOM Phase error Alpha Beta |
| # range work test work test |
| 1: 41.9535 - 2.8845 2301 254 1.00 0.00 0.00 1.00 0.00|
| 2: 2.8845 - 2.2896 2197 237 1.00 0.00 0.00 1.00 0.00|
| 3: 2.2896 - 2.0001 2153 247 1.00 0.00 0.00 1.00 0.00|
|alpha: min = 1.00 max = 1.00 mean = 1.00|
|beta: min = 0.00 max = 0.00 mean = 0.00|
|figures of merit: min = 1.00 max = 1.00 mean = 1.00|
|phase err.(work): min = 0.00 max = 0.00 mean = 0.00|
|phase err.(test): min = 0.00 max = 0.00 mean = 0.00|
|-----------------------------------------------------------------------------|
test 1:
High resolution cutoffs for mz-protocol: 3.85 2.00
|-rigid body start---(resolution: 2.00 - 41.94 A)-----------------------------|
| |
| r_work= 0.5211 r_free= 0.5230 ksol= 0.00 Bsol= 0.00 scale= 0.804 |
| |
| overall anisotropic scale matrix (Cartesian basis): |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) |
| (B11+B22+B33)/3 = 0.00 |
| |
| maximum likelihood estimate for coordinate error: 0.78 A |
| x-ray target function (ls_wunit_k1) for work reflections: 0.372488 |
|-----------------------------------------------------------------------------|
|-Euler angles xyz (macro cycle = 0; iterations = 0.0)------------------------|
| resolution range: 41.944 - 2.000 (6651 reflections) convergence test = on |
| rotation (deg) translation (A) |
| xyz total xyz total |
| group 1: 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 |
|-----------------------------------------------------------------------------|
----------Refinement at resolution: 41.9 - 3.9----------
----------Refinement at resolution: 41.9 - 2.0----------
|-Euler angles xyz (macro cycle = 2; iterations = 9)--------------------------|
| resolution range: 41.944 - 2.000 (6651 reflections) convergence test = on |
| rotation (deg) translation (A) |
| xyz total xyz total |
| group 1: 0.000 0.000 0.000 0.00 -2.50 -2.50 -2.50 4.33 |
|-----------------------------------------------------------------------------|
|-rigid body end---(resolution: 2.00 - 41.94 A)-------------------------------|
| |
| r_work= 0.0001 r_free= 0.0001 ksol= 0.00 Bsol= 0.00 scale= 1.000 |
| |
| overall anisotropic scale matrix (Cartesian basis): |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) |
| (B11+B22+B33)/3 = 0.00 |
| |
| maximum likelihood estimate for coordinate error: 0.00 A |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000 |
|-----------------------------------------------------------------------------|
finite_differences_test:
|----(resolution: 1.00 - 11.14 A)---------------------------------------------|
| |
| r_work= 0.1111 r_free= 0.1111 ksol= 0.00 Bsol= 0.00 scale= 1.001 |
| |
| overall anisotropic scale matrix (Cartesian basis): |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) |
| (B11+B22+B33)/3 = 0.00 |
| |
| maximum likelihood estimate for coordinate error: 0.09 A |
| x-ray target function (ls_wunit_k1) for work reflections: 0.007641 |
|-----------------------------------------------------------------------------|
u+s,u,s: 28.72 26.93 1.78 micro-seconds/tick: 4.014
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_model.
py
|-----------------------------------------------------------------------------|
|Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start |
| | mean max min | || || model from current |
|bond| 0.001 0.002 0.000| 0.039|| || mean max min |
|angl| 0.113 0.948 0.004| 0.269|| || |
|chir| 0.001 0.003 0.001| 0.000|| 2.546|| undefined |
|plan| 0.001 0.001 0.000| 0.031|| || |
|dihe| 4.206 23.983 0.067| 1.925|| || |
|repu| 4.229 4.899 2.642| 0.283|| || |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start |
| | mean max min | || || model from current |
|bond| 0.001 0.002 0.000| 0.039|| || mean max min |
|angl| 0.113 0.948 0.004| 0.269|| || |
|chir| 0.001 0.003 0.001| 0.000|| 2.546|| 0.000 0.000 0.000|
|plan| 0.001 0.001 0.000| 0.031|| || |
|dihe| 4.206 23.983 0.067| 1.925|| || |
|repu| 4.229 4.899 2.642| 0.283|| || |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start |
| | mean max min | || || model from current |
|bond| 0.012 0.412 0.000| 429.074|| || mean max min |
|angl| 1.321 35.828 0.004| 195.506|| || |
|chir| 0.001 0.003 0.001| 0.000|| 1585.571|| 0.000 0.000 0.000|
|plan| 0.020 0.138 0.000| 190.298|| || |
|dihe| 10.168 69.790 0.067| 7.337|| || |
|repu| 4.052 4.899 0.478| 763.356|| || |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start |
| | mean max min | || || model from current |
|bond| 0.001 0.002 0.000| 0.039|| || mean max min |
|angl| 0.113 0.948 0.004| 0.269|| || |
|chir| 0.001 0.003 0.001| 0.000|| 2.546|| undefined |
|plan| 0.001 0.001 0.000| 0.031|| || |
|dihe| 4.206 23.983 0.067| 1.925|| || |
|repu| 4.229 4.899 2.642| 0.283|| || |
|-----------------------------------------------------------------------------|
|-ADP statistics-------------------------------------------------------|
| Atom | Number of | Isotropic or equivalent| Anisotropy lmin/max |
| type |iso aniso | min max mean | min max mean |
| - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - - |
| Solv+Mac: 33 0 0.85 1.88 1.19 None None None |
| Sol. : 0 0 None None None None None None |
| Mac. : 33 0 0.85 1.88 1.19 None None None |
| Hyd. : 0 0 None None None None None None |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
| Distribution of isotropic (or equivalent) ADP for non-H atoms: |
| Bin# value range #atoms | Bin# value range #atoms |
| 0: 0.850 - 0.953: 9 | 5: 1.365 - 1.468: 2 |
| 1: 0.953 - 1.056: 5 | 6: 1.468 - 1.571: 3 |
| 2: 1.056 - 1.159: 6 | 7: 1.571 - 1.674: 2 |
| 3: 1.159 - 1.262: 2 | 8: 1.674 - 1.777: 0 |
| 4: 1.262 - 1.365: 2 | 9: 1.777 - 1.880: 2 |
| =>continue=> |
|----------------------------------------------------------------------|
|-ADP statistics-------------------------------------------------------|
| Atom | Number of | Isotropic or equivalent| Anisotropy lmin/max |
| type |iso aniso | min max mean | min max mean |
| - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - - |
| Solv+Mac: 33 0 0.85 1.88 1.19 None None None |
| Sol. : 0 0 None None None None None None |
| Mac. : 33 0 0.85 1.88 1.19 None None None |
| Hyd. : 0 0 None None None None None None |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
| Distribution of isotropic (or equivalent) ADP for non-H atoms: |
| Bin# value range #atoms | Bin# value range #atoms |
| 0: 0.850 - 0.953: 9 | 5: 1.365 - 1.468: 2 |
| 1: 0.953 - 1.056: 5 | 6: 1.468 - 1.571: 3 |
| 2: 1.056 - 1.159: 6 | 7: 1.571 - 1.674: 2 |
| 3: 1.159 - 1.262: 2 | 8: 1.674 - 1.777: 0 |
| 4: 1.262 - 1.365: 2 | 9: 1.777 - 1.880: 2 |
| =>continue=> |
|----------------------------------------------------------------------|
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel
.py
u+s,u,s: 8.65 7.63 1.02 micro-seconds/tick: 15.353
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel
_fd.py P31
P 31
ls_wexp_kunit
lsm_kunit
ls_wff_k1
ls_wff_k2
ls_wunit_k1
ls_wunit_k2
ls_wunit_k1_fixed
ls_wunit_kunit
lsm_k2
lsm_k1
lsm_k1_fixed
mlhl
ls_wunit_k1ask3_fixed
ml
ls_wff_k1_fixed
ls_wff_kunit
ls_wexp_k2
ls_wff_k1ask3_fixed
lsm_k1ask3_fixed
ls_wexp_k1
ls_wexp_kunit
lsm_kunit
ls_wff_k1
ls_wff_k2
ls_wunit_k1
ls_wunit_k2
ls_wunit_k1_fixed
ls_wunit_kunit
lsm_k2
lsm_k1
lsm_k1_fixed
mlhl
ls_wunit_k1ask3_fixed
ml
ls_wff_k1_fixed
ls_wff_kunit
ls_wexp_k2
ls_wff_k1ask3_fixed
lsm_k1ask3_fixed
ls_wexp_k1
u+s,u,s: 22.60 21.87 0.73 micro-seconds/tick: 7.642
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/ncs/tst_restrain
ts.py
u+s,u,s: 1.73 1.38 0.35 micro-seconds/tick: 2.358
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/tst_re
straints.py
u+s,u,s: 6.60 6.02 0.58 micro-seconds/tick: 1.445
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/ncs.py
exercise
Reading NCS information from: TEST.NCS
based on TEST.NCS
GROUP 1
Summary of NCS group with 2 operators:
ID of chain/residue where these apply: [['A', 'B'], [[[1, 26]], [[101, 126]]]]
RMSD (A) from chain A: 0.2 0.1
Number of residues matching chain A:[12.0, 15.0]
Source of NCS info: TEST.NCS
Correlation of NCS: 0.92
OPERATOR 1
CENTER: 30.2920 -2.8923 16.6160
ROTA 1: 1.0000 0.0000 0.0000
ROTA 2: 0.0000 1.0000 0.0000
ROTA 3: 0.0000 0.0000 1.0000
TRANS: 0.0000 0.0000 0.0000
OPERATOR 2
CENTER: 39.8735 3.8824 16.7239
ROTA 1: -0.9971 0.0424 -0.0635
ROTA 2: -0.0297 -0.9816 -0.1889
ROTA 3: -0.0703 -0.1864 0.9800
TRANS: 70.9461 5.2622 3.7549
GROUP 2
Summary of NCS group with 2 operators:
ID of chain/residue where these apply: [['A', 'B'], [[[1, 25]], [[101, 124]]]]
RMSD (A) from chain A: 0.6 0.5
Number of residues matching chain A:[13.0, 11.0]
Source of NCS info: TEST.NCS
Correlation of NCS: 0.95
OPERATOR 1
CENTER: 31.2920 -2.8923 16.6160
ROTA 1: 1.0000 0.0000 0.0000
ROTA 2: 0.0000 1.0000 0.0000
ROTA 3: 0.0000 0.0000 1.0000
TRANS: 0.0000 0.0000 0.0001
OPERATOR 2
CENTER: 38.8735 3.8824 16.7239
ROTA 1: -0.9970 0.0424 -0.0635
ROTA 2: -0.0297 -0.9816 -0.1889
ROTA 3: -0.0703 -0.1864 0.9800
TRANS: 70.9461 5.2622 3.7549
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/regression
/tst_adp_restraints.py
u+s,u,s: 3.78 3.20 0.58 micro-seconds/tick: 1.980
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/ts
t_scaling.py
very_quick_erf*15000000 optimized=False: 10.65 s
very_quick_erf*15000000 optimized=True: 0.76 s
quick_ei0*5000000 optimized=False: 2.08 s
quick_ei0*5000000 optimized=True: 0.86 s
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/ts
t_outlier.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/th
orough_outlier_test.py P21
P 1 21 1
u+s,u,s: 42.63 40.73 1.90 micro-seconds/tick: 10.087
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/twinning/p
robabalistic_detwinning.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_li
brary/tst_cif_types.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_li
brary/tst_motif.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_li
brary/tst_selection.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_li
brary/tst_tyr_from_gly_and_bnz.py
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 12
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 12
Number of chains: 1
Number of residues, atoms: 1, 12
Classifications: {'peptide': 1}
Time building chain proxies: 0.03, per 1000 atoms: 2.78
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 12
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 12
Number of chains: 1
Number of residues, atoms: 2, 12
Unusual residues: {'BNZ%bnz_to_tyr_sidechain': 1}
Unexpected atoms: {'GLY,CB': 1}
Classifications: {'undetermined': 1, 'peptide': 1}
Modifications used: {'bnz_to_tyr_sidechain': 1}
Link IDs: {'gly_bnz_to_tyr': 1}
Number of atoms with unknown nonbonded energy type symbols: 1
" CB GLY 1 "
Time building chain proxies: 0.03, per 1000 atoms: 2.78
geo_tyr
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.03 seconds
Histogram of bond lengths:
1.23 - 1.29: 1
1.29 - 1.35: 0
1.35 - 1.41: 7
1.41 - 1.47: 1
1.47 - 1.53: 3
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CD1 TYR 1 " - " CE1 TYR 1 " 1.382 1.394 -0.012 1.11e+03 1.67e-01
" CD2 TYR 1 " - " CE2 TYR 1 " 1.382 1.393 -0.011 1.11e+03 1.31e-01
" CE2 TYR 1 " - " CZ TYR 1 " 1.378 1.386 -0.008 1.74e+03 1.09e-01
" N TYR 1 " - " CA TYR 1 " 1.458 1.453 0.005 2.77e+03 6.34e-02
" CG TYR 1 " - " CD1 TYR 1 " 1.389 1.394 -0.005 2.27e+03 4.84e-02
... (remaining 7 not shown)
Histogram of nonbonded interaction distances:
2.77 - 3.19: 4
3.19 - 3.60: 7
3.60 - 4.02: 7
4.02 - 4.44: 5
4.44 - 4.85: 7
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
" CD2 TYR 1 " - " CE1 TYR 1 " 2.772 2.427
" CD1 TYR 1 " - " CE2 TYR 1 " 2.773 2.427
" CG TYR 1 " - " CZ TYR 1 " 2.797 2.320
" C TYR 1 " - " CG TYR 1 " 2.865 2.327
" O TYR 1 " - " CG TYR 1 " 3.226 3.260
... (remaining 25 not shown)
Histogram of dihedral angle deviations from ideal:
9.88 - 10.28: 1
10.28 - 10.68: 0
10.68 - 11.09: 0
11.09 - 11.49: 0
11.49 - 11.89: 1
Dihedral angle restraints sorted by residual:
" N TYR 1 "
" CA TYR 1 "
" CB TYR 1 "
" CG TYR 1 "
ideal model delta periodicty weight residual
180.00 170.12 9.88 3 4.44e-03 4.34e-01
" CA TYR 1 "
" CB TYR 1 "
" CG TYR 1 "
" CD1 TYR 1 "
ideal model delta periodicty weight residual
90.00 78.11 11.89 2 2.50e-03 3.53e-01
target: 3.71348
bond_residual_sum (n=12): 0.630997
nonbonded_residual_sum (n=30): 0.143373
angle_residual_sum (n=15): 0.662897
dihedral_residual_sum (n=2): 0.787227
chirality_residual_sum (n=1): 0.00143684
planarity_residual_sum (n=1): 1.48755
Time first energy calculation (mainly nonbonded setup): 0.00
geo_gly_bnz
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
1.23 - 1.29: 1
1.29 - 1.35: 0
1.35 - 1.41: 7
1.41 - 1.47: 1
1.47 - 1.53: 2
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA GLY 1 " - " C GLY 1 " 1.516 1.527 -0.011 3.09e+03 3.98e-01
" CD1 BNZ 2 " - " CE1 BNZ 2 " 1.382 1.394 -0.012 1.11e+03 1.67e-01
" CD2 BNZ 2 " - " CE2 BNZ 2 " 1.382 1.393 -0.011 1.11e+03 1.31e-01
" CE2 BNZ 2 " - " CZ BNZ 2 " 1.378 1.386 -0.008 1.74e+03 1.09e-01
" CG BNZ 2 " - " CD1 BNZ 2 " 1.389 1.394 -0.005 2.27e+03 4.84e-02
... (remaining 6 not shown)
Histogram of nonbonded interaction distances:
1.53 - 2.15: 1
2.15 - 2.78: 5
2.78 - 3.41: 6
3.41 - 4.03: 10
4.03 - 4.66: 11
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
" CA GLY 1 " - " CB GLY 1 " 1.529 1.000
" N GLY 1 " - " CB GLY 1 " 2.455 1.000
" C GLY 1 " - " CB GLY 1 " 2.498 1.000
" CA GLY 1 " - " CG BNZ 2 " 2.534 3.660
" CD2 BNZ 2 " - " CE1 BNZ 2 " 2.772 2.427
... (remaining 28 not shown)
Histogram of dihedral angle deviations from ideal:
9.88 - 10.28: 1
10.28 - 10.68: 0
10.68 - 11.09: 0
11.09 - 11.49: 0
11.49 - 11.89: 1
Dihedral angle restraints sorted by residual:
" N GLY 1 "
" CA GLY 1 "
" CB GLY 1 "
" CG BNZ 2 "
ideal model delta periodicty weight residual
180.00 170.12 9.88 3 4.44e-03 4.34e-01
" CA GLY 1 "
" CB GLY 1 "
" CG BNZ 2 "
" CD1 BNZ 2 "
ideal model delta periodicty weight residual
90.00 78.11 11.89 2 2.50e-03 3.53e-01
target: 32.4645
bond_residual_sum (n=11): 0.970446
nonbonded_residual_sum (n=33): 29.2389
angle_residual_sum (n=13): 0.797076
dihedral_residual_sum (n=2): 0.787227
chirality_residual_sum (n=0): 0
planarity_residual_sum (n=1): 0.670882
Time first energy calculation (mainly nonbonded setup): 0.00
TODO: compare geometry restraints
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_li
brary/tst_pdb_interpretation.py
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/hydrogens/
build_hydrogens.py
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/arg.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 12
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 12
Number of chains: 1
Number of residues, atoms: 1, 12
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.17, per 1000 atoms: 13.89
Residue name: ARG%COO ARG
Missing hydrogen atoms: ['HE', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HH22', 'HH21',
'HH12', 'HH11', 'HA', 'HB1', 'HB2']
missing HE: bond: NE HE bond distance = 0.970
HE: angle: HE NE CZ = 117.900
HE: angle: CD NE HE = 117.900
Building: HE ...
missing HD2: bond: CD HD2 bond distance = 0.970
HD2: angle: HD1 CD HD2 = 110.000
HD2: angle: HD2 CD NE = 108.000
HD2: angle: CG CD HD2 = 109.000
Building: HD2 and HD1
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HG2: bond: CG HG2 bond distance = 0.970
HG2: angle: HG1 CG HG2 = 110.000
HG2: angle: HG2 CG CD = 108.000
HG2: angle: CB CG HG2 = 109.000
Building: HG2 and HG1
missing HH22: bond: NH2 HH22 bond distance = 0.860
HH22: angle: HH21 NH2 HH22 = 120.000
HH22: angle: CZ NH2 HH22 = 120.000
Building: HH22 ...
missing HH12: bond: NH1 HH12 bond distance = 0.860
HH12: angle: HH11 NH1 HH12 = 120.000
HH12: angle: CZ NH1 HH12 = 120.000
Building: HH12 ...
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB CG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Still missing: ARG ['H']
Build 12 from 13 % = 92.3076923077
('ARG', ['H'])
arg.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 24
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 24
Number of chains: 1
Number of residues, atoms: 1, 24
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 2.08
Number of scatterers: 24
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 4 7.00
C 6 6.00
H 12 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.03 seconds
Histogram of bond lengths:
0.86 - 1.00: 10
1.00 - 1.14: 2
1.14 - 1.28: 2
1.28 - 1.42: 3
1.42 - 1.56: 6
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA ARG 1 " - "HA ARG 1 " 0.980 1.062 -0.082 2.50e+03 1.69e+01
" NE ARG 1 " - " CZ ARG 1 " 1.329 1.367 -0.038 5.10e+03 7.42e+00
" CA ARG 1 " - " N ARG 1 " 1.458 1.507 -0.049 2.77e+03 6.52e+00
" NE ARG 1 " - "HE ARG 1 " 0.970 1.010 -0.040 2.50e+03 4.09e+00
" CB ARG 1 " - " CA ARG 1 " 1.530 1.559 -0.029 2.50e+03 2.14e+00
... (remaining 18 not shown)
Histogram of nonbonded interaction distances:
2.16 - 2.70: 28
2.70 - 3.25: 34
3.25 - 3.80: 33
3.80 - 4.34: 28
4.34 - 4.89: 30
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HD2 ARG 1 " - "HH12 ARG 1 " 2.158 2.400
"HE ARG 1 " - "HH21 ARG 1 " 2.266 2.400
"HD1 ARG 1 " - "HG2 ARG 1 " 2.275 1.600
"HE ARG 1 " - "HD1 ARG 1 " 2.285 1.600
"HH22 ARG 1 " - "HH11 ARG 1 " 2.294 2.400
... (remaining 148 not shown)
Histogram of dihedral angle deviations from ideal:
0.15 - 5.55: 6
5.55 - 10.96: 0
10.96 - 16.37: 1
16.37 - 21.78: 0
21.78 - 27.18: 1
Dihedral angle restraints sorted by residual:
" OXT ARG 1 "
" C ARG 1 "
" CA ARG 1 "
" N ARG 1 "
ideal model delta periodicty weight residual
160.00 132.82 27.18 2 1.11e-03 8.21e-01
" CB ARG 1 "
" CG ARG 1 "
" CD ARG 1 "
" NE ARG 1 "
ideal model delta periodicty weight residual
180.00 71.06 -11.06 3 4.44e-03 5.44e-01
" CG ARG 1 "
" CB ARG 1 "
" CA ARG 1 "
" N ARG 1 "
ideal model delta periodicty weight residual
60.00 58.02 1.98 3 4.44e-03 1.74e-02
... (remaining 5 not shown)
target: 60.28
bond_residual_sum (n=23): 43.5818
nonbonded_residual_sum (n=153): 1.14145
angle_residual_sum (n=39): 13.8295
dihedral_residual_sum (n=8): 1.39834
chirality_residual_sum (n=1): 0.245561
planarity_residual_sum (n=2): 0.0833694
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 60.28
bond_residual_sum (n=23): 43.5818
nonbonded_residual_sum (n=153): 1.14145
angle_residual_sum (n=39): 13.8295
dihedral_residual_sum (n=8): 1.39834
chirality_residual_sum (n=1): 0.245561
planarity_residual_sum (n=2): 0.0833694
norm of gradients: 781.811
Energies after minimization:
target: 4.23207
bond_residual_sum (n=23): 0.058584
nonbonded_residual_sum (n=153): 3.00516
angle_residual_sum (n=39): 0.93043
dihedral_residual_sum (n=8): 0.22035
chirality_residual_sum (n=1): 0.0173148
planarity_residual_sum (n=2): 0.000229682
norm of gradients: 2.27248e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/lys.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 10
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 10
Number of chains: 1
Number of residues, atoms: 1, 10
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 5.00
Residue name: LYS%COO LYS
Missing hydrogen atoms: ['HE2', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HZ1', 'HZ3',
'HZ2', 'HE1', 'HA', 'HB1', 'HB2']
missing HE2: bond: CE HE2 bond distance = 0.970
HE2: angle: HE1 CE HE2 = 110.000
HE2: angle: HE2 CE NZ = 108.000
HE2: angle: CD CE HE2 = 109.000
Building: HE2 and HE1
missing HD2: bond: CD HD2 bond distance = 0.970
HD2: angle: HD1 CD HD2 = 110.000
HD2: angle: HD2 CD CE = 108.000
HD2: angle: CG CD HD2 = 109.000
Building: HD2 and HD1
Building: HD2 and HD1
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HG2: bond: CG HG2 bond distance = 0.970
HG2: angle: HG1 CG HG2 = 110.000
HG2: angle: HG2 CG CD = 108.000
HG2: angle: CB CG HG2 = 109.000
Building: HG2 and HG1
missing HZ1: bond: NZ HZ1 bond distance = 0.960
HZ1: angle: HZ1 NZ HZ2 = 109.000
HZ1: angle: HZ1 NZ HZ3 = 109.000
HZ1: angle: CE NZ HZ1 = 110.000
Building: HZ1 ...
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB CG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Building: HB1 ...
Still missing: LYS ['H']
Build 12 from 13 % = 92.3076923077
('LYS', ['H'])
lys.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 25
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 25
Number of chains: 1
Number of residues, atoms: 1, 23
Unexpected atoms: {'LYS%COO,HB3': 1}
Duplicate atoms: {'LYS%COO,HB2': 1, 'LYS%COO,HB1': 1}
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Number of atoms with unknown scattering type symbols: 3
"HB1 LYS 1 "
"HB2 LYS 1 "
"HB3 LYS 1 "
Number of atoms with unknown nonbonded energy type symbols: 3
"HB1 LYS 1 "
"HB2 LYS 1 "
"HB3 LYS 1 "
Time building chain proxies: 0.05, per 1000 atoms: 2.00
Number of scatterers: 25
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 5
Type Number sf(0)
O 2 8.00
N 2 7.00
C 6 6.00
H 12 1.00
? 3 0.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.00 seconds
Histogram of bond lengths:
0.96 - 1.08: 12
1.08 - 1.20: 0
1.20 - 1.32: 2
1.32 - 1.44: 0
1.44 - 1.55: 7
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA LYS 1 " - " N LYS 1 " 1.458 1.506 -0.048 2.77e+03 6.37e+00
" CA LYS 1 " - "HA LYS 1 " 0.980 1.020 -0.040 2.50e+03 4.08e+00
" CB LYS 1 " - " CA LYS 1 " 1.530 1.555 -0.025 2.50e+03 1.52e+00
" C LYS 1 " - " OXT LYS 1 " 1.231 1.250 -0.019 2.50e+03 8.82e-01
" C LYS 1 " - " O LYS 1 " 1.231 1.249 -0.018 2.50e+03 8.33e-01
... (remaining 16 not shown)
Histogram of nonbonded interaction distances:
0.75 - 1.57: 9
1.57 - 2.39: 25
2.39 - 3.21: 65
3.21 - 4.03: 44
4.03 - 4.85: 42
Warning: very small nonbonded interaction distances.
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HB1 LYS 1 " - "HB2 LYS 1 " 0.754 1.000
"HB2 LYS 1 " - "HB1 LYS 1 " 0.795 1.000
" CB LYS 1 " - "HB1 LYS 1 " 0.970 1.000
" CB LYS 1 " - "HB2 LYS 1 " 0.970 1.000
" CB LYS 1 " - "HB3 LYS 1 " 0.971 1.000
... (remaining 180 not shown)
Histogram of dihedral angle deviations from ideal:
0.22 - 7.96: 1
7.96 - 15.70: 3
15.70 - 23.45: 0
23.45 - 31.19: 1
31.19 - 38.93: 1
Dihedral angle restraints sorted by residual:
" CD LYS 1 "
" CE LYS 1 "
" NZ LYS 1 "
"HZ3 LYS 1 "
ideal model delta periodicty weight residual
60.00 141.07 38.93 3 1.11e-03 1.68e+00
" OXT LYS 1 "
" C LYS 1 "
" CA LYS 1 "
" N LYS 1 "
ideal model delta periodicty weight residual
160.00 -49.77 29.77 2 1.11e-03 9.85e-01
" CA LYS 1 "
" CB LYS 1 "
" CG LYS 1 "
" CD LYS 1 "
ideal model delta periodicty weight residual
180.00 -73.50 13.50 3 4.44e-03 8.10e-01
... (remaining 3 not shown)
target: 27.6376
bond_residual_sum (n=21): 14.692
nonbonded_residual_sum (n=185): 0.172916
angle_residual_sum (n=39): 7.55969
dihedral_residual_sum (n=6): 4.52202
chirality_residual_sum (n=1): 0.690449
planarity_residual_sum (n=1): 0.000506488
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 27.6376
bond_residual_sum (n=21): 14.692
nonbonded_residual_sum (n=185): 0.172916
angle_residual_sum (n=39): 7.55969
dihedral_residual_sum (n=6): 4.52202
chirality_residual_sum (n=1): 0.690449
planarity_residual_sum (n=1): 0.000506488
norm of gradients: 484.186
Energies after minimization:
target: 1.47913
bond_residual_sum (n=21): 0.0112115
nonbonded_residual_sum (n=185): 0.626626
angle_residual_sum (n=39): 0.419968
dihedral_residual_sum (n=6): 0.397742
chirality_residual_sum (n=1): 0.0235834
planarity_residual_sum (n=1): 1.71391e-15
norm of gradients: 1.43469e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ala.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 6
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 6
Number of chains: 1
Number of residues, atoms: 1, 6
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 5.56
Residue name: ALA%COO ALA
Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HB3', 'HB2']
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.960
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB HB3 = 110.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Building: HB1 and HB2
Building: HB1 and HB2
Building: HB1 ...
Still missing: ALA ['H']
Build 4 from 5 % = 80.0
('ALA', ['H'])
ala.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 10
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 10
Number of chains: 1
Number of residues, atoms: 1, 10
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.02, per 1000 atoms: 1.67
Number of scatterers: 10
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 1 7.00
C 3 6.00
H 4 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.96 - 1.07: 4
1.07 - 1.19: 0
1.19 - 1.30: 2
1.30 - 1.42: 0
1.42 - 1.53: 3
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA ALA 1 " - "HA ALA 1 " 0.980 1.050 -0.070 2.50e+03 1.23e+01
" CA ALA 1 " - " N ALA 1 " 1.458 1.503 -0.045 2.77e+03 5.55e+00
" C ALA 1 " - " OXT ALA 1 " 1.231 1.250 -0.019 2.50e+03 9.41e-01
" C ALA 1 " - " O ALA 1 " 1.231 1.249 -0.018 2.50e+03 7.81e-01
" C ALA 1 " - " CA ALA 1 " 1.525 1.534 -0.009 2.27e+03 1.75e-01
... (remaining 4 not shown)
Histogram of nonbonded interaction distances:
2.30 - 2.68: 5
2.68 - 3.05: 5
3.05 - 3.43: 6
3.43 - 3.81: 3
3.81 - 4.19: 2
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HA ALA 1 " - "HB3 ALA 1 " 2.298 1.600
" OXT ALA 1 " - "HA ALA 1 " 2.457 1.813
"HA ALA 1 " - "HB1 ALA 1 " 2.473 1.600
" N ALA 1 " - "HB1 ALA 1 " 2.586 1.867
" C ALA 1 " - "HB2 ALA 1 " 2.615 1.967
... (remaining 16 not shown)
Histogram of dihedral angle deviations from ideal:
16.71 - 19.19: 1
19.19 - 21.67: 0
21.67 - 24.15: 0
24.15 - 26.63: 0
26.63 - 29.11: 1
Dihedral angle restraints sorted by residual:
" N ALA 1 "
" CB ALA 1 "
" CA ALA 1 "
"HB3 ALA 1 "
ideal model delta periodicty weight residual
-60.00 163.29 16.71 3 4.44e-03 1.24e+00
" OXT ALA 1 "
" C ALA 1 "
" CA ALA 1 "
" N ALA 1 "
ideal model delta periodicty weight residual
160.00 130.89 29.11 2 1.11e-03 9.42e-01
target: 28.6918
bond_residual_sum (n=9): 19.9062
nonbonded_residual_sum (n=21): 0
angle_residual_sum (n=15): 6.41999
dihedral_residual_sum (n=2): 2.18223
chirality_residual_sum (n=1): 0.183373
planarity_residual_sum (n=1): 1.80044e-05
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 28.6918
bond_residual_sum (n=9): 19.9062
nonbonded_residual_sum (n=21): 0
angle_residual_sum (n=15): 6.41999
dihedral_residual_sum (n=2): 2.18223
chirality_residual_sum (n=1): 0.183373
planarity_residual_sum (n=1): 1.80044e-05
norm of gradients: 591.226
Energies after minimization:
target: 0.306869
bond_residual_sum (n=9): 0.00245699
nonbonded_residual_sum (n=21): 0
angle_residual_sum (n=15): 0.285572
dihedral_residual_sum (n=2): 7.39733e-13
chirality_residual_sum (n=1): 0.0188403
planarity_residual_sum (n=1): 1.90922e-16
norm of gradients: 7.66112e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/gly.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 5
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 5
Number of chains: 1
Number of residues, atoms: 1, 5
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.02, per 1000 atoms: 3.33
Residue name: GLY%COO GLY
Missing hydrogen atoms: ['H', 'HA2', 'HA1']
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HA2: bond: CA HA2 bond distance = 0.970
HA2: angle: HA1 CA HA2 = 109.000
HA2: angle: HA2 CA C = 109.000
HA2: angle: N CA HA2 = 110.000
Building: HA1 and HA2
Still missing: GLY ['H']
Build 2 from 3 % = 66.6666666667
('GLY', ['H'])
gly.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 7
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 7
Number of chains: 1
Number of residues, atoms: 1, 7
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Number of resolved scattering type symbol conflicts: 2
Time building chain proxies: 0.02, per 1000 atoms: 2.38
Number of scatterers: 7
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 1 7.00
C 2 6.00
H 2 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.97 - 1.08: 2
1.08 - 1.19: 0
1.19 - 1.30: 2
1.30 - 1.41: 0
1.41 - 1.52: 2
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA GLY 1 " - " N GLY 1 " 1.451 1.491 -0.040 3.91e+03 6.31e+00
" C GLY 1 " - " O GLY 1 " 1.231 1.250 -0.019 2.50e+03 8.56e-01
" OXT GLY 1 " - " C GLY 1 " 1.231 1.249 -0.018 2.50e+03 7.95e-01
" C GLY 1 " - " CA GLY 1 " 1.516 1.524 -0.008 3.09e+03 2.10e-01
" CA GLY 1 " - "HA2 GLY 1 " 0.970 0.970 0.000 2.50e+03 4.41e-04
" CA GLY 1 " - "HA1 GLY 1 " 0.970 0.970 -0.000 2.50e+03 3.54e-05
Histogram of nonbonded interaction distances:
2.43 - 2.63: 1
2.63 - 2.83: 1
2.83 - 3.03: 2
3.03 - 3.22: 1
3.22 - 3.42: 1
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
" OXT GLY 1 " - "HA2 GLY 1 " 2.435 1.813
" O GLY 1 " - "HA1 GLY 1 " 2.646 1.813
" O GLY 1 " - " N GLY 1 " 2.924 2.080
" OXT GLY 1 " - "HA1 GLY 1 " 2.983 1.813
" O GLY 1 " - "HA2 GLY 1 " 3.158 1.813
" OXT GLY 1 " - " N GLY 1 " 3.421 2.080
Histogram of dihedral angle deviations from ideal:
39.17 - 39.17: 1
39.17 - 39.17: 0
39.17 - 39.17: 0
39.17 - 39.17: 0
39.17 - 39.17: 0
Dihedral angle restraints sorted by residual:
" OXT GLY 1 "
" C GLY 1 "
" CA GLY 1 "
" N GLY 1 "
ideal model delta periodicty weight residual
160.00 120.83 39.17 2 1.11e-03 1.70e+00
target: 16.1071
bond_residual_sum (n=6): 8.17073
nonbonded_residual_sum (n=6): 0
angle_residual_sum (n=9): 6.23143
dihedral_residual_sum (n=1): 1.7049
chirality_residual_sum (n=0): 0
planarity_residual_sum (n=1): 2.26356e-05
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 16.1071
bond_residual_sum (n=6): 8.17073
nonbonded_residual_sum (n=6): 0
angle_residual_sum (n=9): 6.23143
dihedral_residual_sum (n=1): 1.7049
chirality_residual_sum (n=0): 0
planarity_residual_sum (n=1): 2.26356e-05
norm of gradients: 488.772
Energies after minimization:
target: 0.13971
bond_residual_sum (n=6): 2.75059e-15
nonbonded_residual_sum (n=6): 0
angle_residual_sum (n=9): 0.13971
dihedral_residual_sum (n=1): 1.01833e-14
chirality_residual_sum (n=0): 0
planarity_residual_sum (n=1): 5.18161e-16
norm of gradients: 8.48673e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/his.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 11
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 11
Number of chains: 1
Number of residues, atoms: 1, 11
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 4.55
Residue name: HIS%COO HIS
Missing hydrogen atoms: ['HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', 'HB2']
missing HE2: bond: NE2 HE2 bond distance = 0.860
HE2: angle: HE2 NE2 CD2 = 125.500
HE2: angle: CE1 NE2 HE2 = 125.500
Building: HE2 ...
missing HE1: bond: CE1 HE1 bond distance = 0.930
HE1: angle: HE1 CE1 NE2 = 125.800
HE1: angle: ND1 CE1 HE1 = 125.800
Building: HE1 ...
missing HD1: bond: ND1 HD1 bond distance = 0.860
HD1: angle: HD1 ND1 CE1 = 125.350
HD1: angle: CG ND1 HD1 = 125.350
Building: HD1 ...
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HD2: bond: CD2 HD2 bond distance = 0.930
HD2: angle: NE2 CD2 HD2 = 126.400
HD2: angle: CG CD2 HD2 = 126.400
Building: HD2 ...
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB CG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Still missing: HIS ['H']
Build 7 from 8 % = 87.5
('HIS', ['H'])
his.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 18
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 18
Number of chains: 1
Number of residues, atoms: 1, 18
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 1.85
Number of scatterers: 18
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 3 7.00
C 6 6.00
H 7 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.00 seconds
Histogram of bond lengths:
0.86 - 1.00: 6
1.00 - 1.14: 1
1.14 - 1.28: 2
1.28 - 1.42: 5
1.42 - 1.56: 4
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA HIS 1 " - " N HIS 1 " 1.458 1.505 -0.047 2.77e+03 6.20e+00
" CA HIS 1 " - "HA HIS 1 " 0.980 1.028 -0.048 2.50e+03 5.66e+00
" CB HIS 1 " - " CA HIS 1 " 1.530 1.557 -0.027 2.50e+03 1.76e+00
" C HIS 1 " - " OXT HIS 1 " 1.231 1.250 -0.019 2.50e+03 9.07e-01
" C HIS 1 " - " O HIS 1 " 1.231 1.249 -0.018 2.50e+03 7.83e-01
... (remaining 13 not shown)
Histogram of nonbonded interaction distances:
2.36 - 2.87: 14
2.87 - 3.38: 21
3.38 - 3.88: 22
3.88 - 4.39: 12
4.39 - 4.90: 18
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HE1 HIS 1 " - "HD1 HIS 1 " 2.363 1.600
"HE2 HIS 1 " - "HE1 HIS 1 " 2.364 1.600
"HE2 HIS 1 " - "HD2 HIS 1 " 2.426 1.600
" OXT HIS 1 " - "HA HIS 1 " 2.462 1.813
"HD1 HIS 1 " - "HB1 HIS 1 " 2.486 2.400
... (remaining 82 not shown)
Histogram of dihedral angle deviations from ideal:
19.37 - 21.37: 2
21.37 - 23.36: 0
23.36 - 25.35: 0
25.35 - 27.35: 0
27.35 - 29.34: 1
Dihedral angle restraints sorted by residual:
" CG HIS 1 "
" CB HIS 1 "
" CA HIS 1 "
" N HIS 1 "
ideal model delta periodicty weight residual
180.00 -160.63 -19.37 3 4.44e-03 1.67e+00
" CA HIS 1 "
" CB HIS 1 "
" CG HIS 1 "
" ND1 HIS 1 "
ideal model delta periodicty weight residual
90.00 110.09 -20.09 2 2.50e-03 1.01e+00
" OXT HIS 1 "
" C HIS 1 "
" CA HIS 1 "
" N HIS 1 "
ideal model delta periodicty weight residual
160.00 130.66 29.34 2 1.11e-03 9.57e-01
target: 27.8229
bond_residual_sum (n=18): 16.2986
nonbonded_residual_sum (n=87): 7.16918e-05
angle_residual_sum (n=30): 7.23089
dihedral_residual_sum (n=3): 3.63384
chirality_residual_sum (n=1): 0.646547
planarity_residual_sum (n=2): 0.0129392
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 27.8229
bond_residual_sum (n=18): 16.2986
nonbonded_residual_sum (n=87): 7.16918e-05
angle_residual_sum (n=30): 7.23089
dihedral_residual_sum (n=3): 3.63384
chirality_residual_sum (n=1): 0.646547
planarity_residual_sum (n=2): 0.0129392
norm of gradients: 494.121
Energies after minimization:
target: 0.340824
bond_residual_sum (n=18): 0.00284261
nonbonded_residual_sum (n=87): 0.038253
angle_residual_sum (n=30): 0.253362
dihedral_residual_sum (n=3): 0.0251818
chirality_residual_sum (n=1): 0.0211127
planarity_residual_sum (n=2): 7.20955e-05
norm of gradients: 1.45971e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ile.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 9
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 9
Number of chains: 1
Number of residues, atoms: 1, 9
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 5.56
Residue name: ILE%COO ILE
Missing hydrogen atoms: ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HD13', 'HB', 'HD
12', 'HD11', 'HA', 'HG23']
missing HG22: bond: CG2 HG22 bond distance = 0.960
HG22: angle: HG21 CG2 HG22 = 110.000
HG22: angle: HG22 CG2 HG23 = 110.000
HG22: angle: CB CG2 HG22 = 109.000
Building: HG22 ...
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HG11: bond: CG1 HG11 bond distance = 0.970
HG11: angle: HG11 CG1 HG12 = 110.000
HG11: angle: HG11 CG1 CD1 = 108.000
HG11: angle: CB CG1 HG11 = 109.000
Building: HG11 ...
missing HD13: bond: CD1 HD13 bond distance = 0.960
HD13: angle: HD12 CD1 HD13 = 110.000
HD13: angle: HD11 CD1 HD13 = 110.000
HD13: angle: CG1 CD1 HD13 = 109.000
Building: HD13 ...
missing HB: bond: CB HB bond distance = 0.970
HB: angle: HB CB CG1 = 109.000
HB: angle: HB CB CG2 = 109.000
HB: angle: CA CB HB = 109.000
Building: HB
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
Still missing: ILE ['H']
Build 10 from 11 % = 90.9090909091
('ILE', ['H'])
ile.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 20
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 20
Number of chains: 1
Number of residues, atoms: 1, 20
Unexpected atoms: {'ILE%COO,HG13': 1}
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Number of atoms with unknown scattering type symbols: 1
"HG13 ILE 1 "
Number of atoms with unknown nonbonded energy type symbols: 1
"HG13 ILE 1 "
Time building chain proxies: 0.03, per 1000 atoms: 1.67
Number of scatterers: 20
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 5
Type Number sf(0)
O 2 8.00
N 1 7.00
C 6 6.00
H 10 1.00
? 1 0.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.96 - 1.09: 9
1.09 - 1.21: 1
1.21 - 1.34: 2
1.34 - 1.46: 0
1.46 - 1.59: 6
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA ILE 1 " - "HA ILE 1 " 0.980 1.117 -0.137 2.50e+03 4.71e+01
" CB ILE 1 " - "HB ILE 1 " 0.970 1.035 -0.065 2.50e+03 1.07e+01
" CA ILE 1 " - " N ILE 1 " 1.458 1.506 -0.048 2.77e+03 6.33e+00
" CB ILE 1 " - " CA ILE 1 " 1.540 1.588 -0.048 1.37e+03 3.18e+00
" CB ILE 1 " - " CG1 ILE 1 " 1.530 1.565 -0.035 2.50e+03 3.08e+00
... (remaining 13 not shown)
Histogram of nonbonded interaction distances:
0.97 - 1.74: 6
1.74 - 2.50: 8
2.50 - 3.27: 44
3.27 - 4.04: 42
4.04 - 4.80: 31
Warning: very small nonbonded interaction distances.
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
" CG1 ILE 1 " - "HG13 ILE 1 " 0.970 1.000
"HG12 ILE 1 " - "HD11 ILE 1 " 1.196 1.600
"HG12 ILE 1 " - "HD12 ILE 1 " 1.284 1.600
"HG12 ILE 1 " - "HD13 ILE 1 " 1.320 1.600
"HG12 ILE 1 " - "HG13 ILE 1 " 1.577 1.000
... (remaining 126 not shown)
Histogram of dihedral angle deviations from ideal:
1.23 - 9.85: 1
9.85 - 18.48: 2
18.48 - 27.10: 1
27.10 - 35.72: 0
35.72 - 44.34: 1
Dihedral angle restraints sorted by residual:
" CB ILE 1 "
" CD1 ILE 1 "
" CG1 ILE 1 "
"HD13 ILE 1 "
ideal model delta periodicty weight residual
-60.00 104.34 -44.34 3 1.11e-03 2.18e+00
" CA ILE 1 "
" CB ILE 1 "
" CG1 ILE 1 "
" CD1 ILE 1 "
ideal model delta periodicty weight residual
180.00 74.80 -14.80 3 4.44e-03 9.73e-01
" N ILE 1 "
" CB ILE 1 "
" CA ILE 1 "
" CG2 ILE 1 "
ideal model delta periodicty weight residual
-180.00 73.35 -13.35 3 4.44e-03 7.92e-01
... (remaining 2 not shown)
target: 1250.34
bond_residual_sum (n=18): 73.4561
nonbonded_residual_sum (n=131): 1.34084
angle_residual_sum (n=33): 1170.92
dihedral_residual_sum (n=5): 4.36609
chirality_residual_sum (n=2): 0.254482
planarity_residual_sum (n=1): 6.19818e-05
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 1250.34
bond_residual_sum (n=18): 73.4561
nonbonded_residual_sum (n=131): 1.34084
angle_residual_sum (n=33): 1170.92
dihedral_residual_sum (n=5): 4.36609
chirality_residual_sum (n=2): 0.254482
planarity_residual_sum (n=1): 6.19818e-05
norm of gradients: 1974.6
Energies after minimization:
target: 469.241
bond_residual_sum (n=18): 0.136466
nonbonded_residual_sum (n=131): 3.65054
angle_residual_sum (n=33): 463.796
dihedral_residual_sum (n=5): 1.64004
chirality_residual_sum (n=2): 0.0170714
planarity_residual_sum (n=1): 0.000798468
norm of gradients: 3.15514e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/leu.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 9
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 9
Number of chains: 1
Number of residues, atoms: 1, 9
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 5.56
Residue name: LEU%COO LEU
Missing hydrogen atoms: ['HD22', 'HD23', 'HD21', 'H', 'HD13', 'HD12', 'HD11', '
HA', 'HB1', 'HG', 'HB2']
missing HD22: bond: CD2 HD22 bond distance = 0.960
HD22: angle: HD21 CD2 HD22 = 110.000
HD22: angle: HD22 CD2 HD23 = 110.000
HD22: angle: CG CD2 HD22 = 109.000
Building: HD22 ...
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HD13: bond: CD1 HD13 bond distance = 0.960
HD13: angle: HD12 CD1 HD13 = 110.000
HD13: angle: HD11 CD1 HD13 = 110.000
HD13: angle: CG CD1 HD13 = 109.000
Building: HD13 ...
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB CG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Building: HB1 ...
missing HG: bond: CG HG bond distance = 0.970
HG: angle: HG CG CD1 = 108.000
HG: angle: HG CG CD2 = 108.000
HG: angle: CB CG HG = 109.000
Building: HG
Still missing: LEU ['H']
Build 10 from 11 % = 90.9090909091
('LEU', ['H'])
leu.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 22
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 22
Number of chains: 1
Number of residues, atoms: 1, 20
Unexpected atoms: {'LEU%COO,HB3': 1}
Duplicate atoms: {'LEU%COO,HB1': 1, 'LEU%COO,HB2': 1}
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Number of resolved scattering type symbol conflicts: 10
Number of atoms with unknown nonbonded energy type symbols: 3
"HB1 LEU 1 "
"HB2 LEU 1 "
"HB3 LEU 1 "
Time building chain proxies: 0.03, per 1000 atoms: 1.52
Number of scatterers: 22
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 1 7.00
C 9 6.00
H 10 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.00 seconds
Histogram of bond lengths:
0.96 - 1.08: 10
1.08 - 1.20: 0
1.20 - 1.32: 2
1.32 - 1.44: 0
1.44 - 1.56: 6
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CG LEU 1 " - "HG LEU 1 " 0.970 1.055 -0.085 2.50e+03 1.81e+01
" CA LEU 1 " - "HA LEU 1 " 0.980 1.032 -0.052 2.50e+03 6.72e+00
" CA LEU 1 " - " N LEU 1 " 1.458 1.503 -0.045 2.77e+03 5.52e+00
" CB LEU 1 " - " CG LEU 1 " 1.530 1.565 -0.035 2.50e+03 2.99e+00
" CB LEU 1 " - " CA LEU 1 " 1.530 1.563 -0.033 2.50e+03 2.68e+00
... (remaining 13 not shown)
Histogram of nonbonded interaction distances:
0.02 - 0.98: 6
0.98 - 1.94: 10
1.94 - 2.91: 57
2.91 - 3.87: 63
3.87 - 4.83: 30
Warning: very small nonbonded interaction distances.
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HB1 LEU 1 " - "HB2 LEU 1 " 0.021 1.000
"HB2 LEU 1 " - "HB3 LEU 1 " 0.143 1.000
" CG LEU 1 " - "HB1 LEU 1 " 0.630 1.000
" CB LEU 1 " - "HB2 LEU 1 " 0.970 1.000
" CB LEU 1 " - "HB3 LEU 1 " 0.970 1.000
... (remaining 161 not shown)
Histogram of dihedral angle deviations from ideal:
1.70 - 7.51: 1
7.51 - 13.31: 0
13.31 - 19.11: 1
19.11 - 24.92: 1
24.92 - 30.72: 2
Dihedral angle restraints sorted by residual:
" CA LEU 1 "
" CB LEU 1 "
" CG LEU 1 "
" CD2 LEU 1 "
ideal model delta periodicty weight residual
180.00 82.11 -22.11 3 4.44e-03 2.17e+00
" CB LEU 1 "
" CG LEU 1 "
" CD2 LEU 1 "
"HD23 LEU 1 "
ideal model delta periodicty weight residual
60.00 149.28 30.72 3 1.11e-03 1.05e+00
" OXT LEU 1 "
" C LEU 1 "
" CA LEU 1 "
" N LEU 1 "
ideal model delta periodicty weight residual
160.00 130.57 29.43 2 1.11e-03 9.62e-01
... (remaining 2 not shown)
target: 82.0173
bond_residual_sum (n=18): 38.4452
nonbonded_residual_sum (n=166): 24.1
angle_residual_sum (n=33): 14.3639
dihedral_residual_sum (n=5): 4.4702
chirality_residual_sum (n=2): 0.637222
planarity_residual_sum (n=1): 0.000879497
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 82.0173
bond_residual_sum (n=18): 38.4452
nonbonded_residual_sum (n=166): 24.1
angle_residual_sum (n=33): 14.3639
dihedral_residual_sum (n=5): 4.4702
chirality_residual_sum (n=2): 0.637222
planarity_residual_sum (n=1): 0.000879497
norm of gradients: 807.368
Energies after minimization:
target: 4.15158
bond_residual_sum (n=18): 0.0497747
nonbonded_residual_sum (n=166): 1.89993
angle_residual_sum (n=33): 1.12896
dihedral_residual_sum (n=5): 1.0388
chirality_residual_sum (n=2): 0.0341183
planarity_residual_sum (n=1): 1.09636e-14
norm of gradients: 1.86757e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/phe.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 12
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 12
Number of chains: 1
Number of residues, atoms: 1, 12
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 4.17
Residue name: PHE%COO PHE
Missing hydrogen atoms: ['HZ', 'HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', 'H
B2']
missing HZ: bond: CZ HZ bond distance = 0.930
HZ: angle: HZ CZ CE2 = 120.000
HZ: angle: CE1 CZ HZ = 120.000
Building: HZ ...
missing HE2: bond: CE2 HE2 bond distance = 0.930
HE2: angle: HE2 CE2 CD2 = 120.000
HE2: angle: CZ CE2 HE2 = 120.000
Building: HE2 ...
missing HE1: bond: CE1 HE1 bond distance = 0.930
HE1: angle: HE1 CE1 CZ = 120.000
HE1: angle: CD1 CE1 HE1 = 120.000
Building: HE1 ...
missing HD1: bond: CD1 HD1 bond distance = 0.930
HD1: angle: HD1 CD1 CE1 = 119.650
HD1: angle: CG CD1 HD1 = 119.650
Building: HD1 ...
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HD2: bond: CD2 HD2 bond distance = 0.930
HD2: angle: CG CD2 HD2 = 119.650
HD2: angle: CE2 CD2 HD2 = 119.650
Building: HD2 ...
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB CG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Still missing: PHE ['H']
Build 8 from 9 % = 88.8888888889
('PHE', ['H'])
phe.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 20
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 20
Number of chains: 1
Number of residues, atoms: 1, 20
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 2.50
Number of scatterers: 20
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 1 7.00
C 9 6.00
H 8 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.92 - 1.05: 8
1.05 - 1.17: 0
1.17 - 1.29: 2
1.29 - 1.41: 1
1.41 - 1.53: 9
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA PHE 1 " - " N PHE 1 " 1.458 1.491 -0.033 2.77e+03 3.05e+00
" CD2 PHE 1 " - " CE2 PHE 1 " 1.382 1.430 -0.048 1.11e+03 2.53e+00
" CD1 PHE 1 " - " CE1 PHE 1 " 1.382 1.430 -0.048 1.11e+03 2.51e+00
" CG PHE 1 " - " CD1 PHE 1 " 1.384 1.414 -0.030 2.27e+03 2.04e+00
" CA PHE 1 " - "HA PHE 1 " 0.980 1.008 -0.028 2.50e+03 1.92e+00
... (remaining 15 not shown)
Histogram of nonbonded interaction distances:
2.34 - 2.84: 20
2.84 - 3.35: 24
3.35 - 3.85: 16
3.85 - 4.35: 11
4.35 - 4.85: 26
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HD2 PHE 1 " - "HB2 PHE 1 " 2.341 2.400
"HZ PHE 1 " - "HE1 PHE 1 " 2.353 1.600
"HZ PHE 1 " - "HE2 PHE 1 " 2.353 1.600
"HE1 PHE 1 " - "HD1 PHE 1 " 2.354 1.600
"HE2 PHE 1 " - "HD2 PHE 1 " 2.354 1.600
... (remaining 92 not shown)
Histogram of dihedral angle deviations from ideal:
1.50 - 9.03: 1
9.03 - 16.57: 0
16.57 - 24.10: 1
24.10 - 31.64: 0
31.64 - 39.17: 1
Dihedral angle restraints sorted by residual:
" OXT PHE 1 "
" C PHE 1 "
" CA PHE 1 "
" N PHE 1 "
ideal model delta periodicty weight residual
160.00 120.83 39.17 2 1.11e-03 1.70e+00
" CA PHE 1 "
" CB PHE 1 "
" CG PHE 1 "
" CD1 PHE 1 "
ideal model delta periodicty weight residual
90.00 70.30 19.70 2 2.50e-03 9.71e-01
" CG PHE 1 "
" CB PHE 1 "
" CA PHE 1 "
" N PHE 1 "
ideal model delta periodicty weight residual
180.00 -61.50 1.50 3 4.44e-03 9.94e-03
target: 29.5184
bond_residual_sum (n=20): 19.3992
nonbonded_residual_sum (n=97): 0.507782
angle_residual_sum (n=33): 6.61389
dihedral_residual_sum (n=3): 2.68534
chirality_residual_sum (n=1): 0.311507
planarity_residual_sum (n=2): 0.000673786
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 29.5184
bond_residual_sum (n=20): 19.3992
nonbonded_residual_sum (n=97): 0.507782
angle_residual_sum (n=33): 6.61389
dihedral_residual_sum (n=3): 2.68534
chirality_residual_sum (n=1): 0.311507
planarity_residual_sum (n=2): 0.000673786
norm of gradients: 454.865
Energies after minimization:
target: 0.3209
bond_residual_sum (n=20): 0.0119223
nonbonded_residual_sum (n=97): 0.0182031
angle_residual_sum (n=33): 0.26802
dihedral_residual_sum (n=3): 0.00366807
chirality_residual_sum (n=1): 0.0190864
planarity_residual_sum (n=2): 2.27556e-14
norm of gradients: 1.6773e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/tyr.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 13
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 13
Number of chains: 1
Number of residues, atoms: 1, 13
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.07, per 1000 atoms: 5.13
Residue name: TYR%COO TYR
Missing hydrogen atoms: ['HE2', 'HE1', 'HD1', 'H', 'HH', 'HD2', 'HA', 'HB1', 'H
B2']
missing HE2: bond: CE2 HE2 bond distance = 0.930
HE2: angle: HE2 CE2 CD2 = 120.200
HE2: angle: CZ CE2 HE2 = 120.200
Building: HE2 ...
missing HE1: bond: CE1 HE1 bond distance = 0.930
HE1: angle: HE1 CE1 CZ = 120.200
HE1: angle: CD1 CE1 HE1 = 120.200
Building: HE1 ...
missing HD1: bond: CD1 HD1 bond distance = 0.930
HD1: angle: HD1 CD1 CE1 = 119.400
HD1: angle: CG CD1 HD1 = 119.400
Building: HD1 ...
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HH: bond: OH HH bond distance = 0.820
HH: angle: CZ OH HH = 110.000
Building: HH ...
missing HD2: bond: CD2 HD2 bond distance = 0.930
HD2: angle: HD2 CD2 CE2 = 119.400
HD2: angle: CG CD2 HD2 = 119.400
Building: HD2 ...
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB CG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Still missing: TYR ['H']
Build 8 from 9 % = 88.8888888889
('TYR', ['H'])
tyr.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 21
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 21
Number of chains: 1
Number of residues, atoms: 1, 21
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.05, per 1000 atoms: 2.38
Number of scatterers: 21
At special positions: 0
Unit cell: (72.24, 72.01, 86.99, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 3 8.00
N 1 7.00
C 9 6.00
H 8 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.82 - 0.97: 5
0.97 - 1.11: 3
1.11 - 1.26: 2
1.26 - 1.40: 1
1.40 - 1.55: 10
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA TYR 1 " - " N TYR 1 " 1.458 1.507 -0.049 2.77e+03 6.73e+00
" CA TYR 1 " - "HA TYR 1 " 0.980 1.021 -0.041 2.50e+03 4.14e+00
" CD2 TYR 1 " - " CG TYR 1 " 1.389 1.429 -0.040 2.27e+03 3.69e+00
" CG TYR 1 " - " CD1 TYR 1 " 1.389 1.429 -0.040 2.27e+03 3.65e+00
" CZ TYR 1 " - " CE2 TYR 1 " 1.378 1.414 -0.036 1.74e+03 2.22e+00
... (remaining 16 not shown)
Histogram of nonbonded interaction distances:
2.27 - 2.79: 18
2.79 - 3.31: 23
3.31 - 3.83: 22
3.83 - 4.35: 12
4.35 - 4.87: 28
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HE2 TYR 1 " - "HH TYR 1 " 2.274 2.400
"HE1 TYR 1 " - "HD1 TYR 1 " 2.340 1.600
"HE2 TYR 1 " - "HD2 TYR 1 " 2.341 1.600
" CE2 TYR 1 " - "HH TYR 1 " 2.402 2.013
"HA TYR 1 " - "HB2 TYR 1 " 2.442 1.600
... (remaining 98 not shown)
Histogram of dihedral angle deviations from ideal:
4.49 - 15.60: 2
15.60 - 26.70: 0
26.70 - 37.81: 1
37.81 - 48.92: 0
48.92 - 60.03: 1
Dihedral angle restraints sorted by residual:
" CE1 TYR 1 "
" OH TYR 1 "
" CZ TYR 1 "
"HH TYR 1 "
ideal model delta periodicty weight residual
-60.00 -179.97 -60.03 2 1.11e-03 4.00e+00
" OXT TYR 1 "
" C TYR 1 "
" CA TYR 1 "
" N TYR 1 "
ideal model delta periodicty weight residual
160.00 -49.67 29.67 2 1.11e-03 9.78e-01
" CG TYR 1 "
" CB TYR 1 "
" CA TYR 1 "
" N TYR 1 "
ideal model delta periodicty weight residual
180.00 -68.78 8.78 3 4.44e-03 3.42e-01
" CA TYR 1 "
" CB TYR 1 "
" CG TYR 1 "
" CD1 TYR 1 "
ideal model delta periodicty weight residual
90.00 -85.51 -4.49 2 2.50e-03 5.04e-02
target: 40.6989
bond_residual_sum (n=21): 28.8817
nonbonded_residual_sum (n=103): 0.00398956
angle_residual_sum (n=34): 5.73976
dihedral_residual_sum (n=4): 5.37431
chirality_residual_sum (n=1): 0.660392
planarity_residual_sum (n=2): 0.0386784
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 40.6989
bond_residual_sum (n=21): 28.8817
nonbonded_residual_sum (n=103): 0.00398956
angle_residual_sum (n=34): 5.73976
dihedral_residual_sum (n=4): 5.37431
chirality_residual_sum (n=1): 0.660392
planarity_residual_sum (n=2): 0.0386784
norm of gradients: 573.533
Energies after minimization:
target: 0.312425
bond_residual_sum (n=21): 0.00419844
nonbonded_residual_sum (n=103): 0.0140475
angle_residual_sum (n=34): 0.272538
dihedral_residual_sum (n=4): 0.00247108
chirality_residual_sum (n=1): 0.0191155
planarity_residual_sum (n=2): 5.49657e-05
norm of gradients: 1.08581e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/trp.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 15
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 15
Number of chains: 1
Number of residues, atoms: 1, 15
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.07, per 1000 atoms: 4.44
Residue name: TRP%COO TRP
Missing hydrogen atoms: ['HH2', 'HE1', 'HD1', 'HE3', 'H', 'HZ3', 'HZ2', 'HA', '
HB1', 'HB2']
missing HH2: bond: CH2 HH2 bond distance = 0.930
HH2: angle: HH2 CH2 CZ2 = 119.250
HH2: angle: CZ3 CH2 HH2 = 119.250
Building: HH2 ...
missing HE1: bond: NE1 HE1 bond distance = 0.860
HE1: angle: HE1 NE1 CE2 = 125.550
HE1: angle: CD1 NE1 HE1 = 125.550
Building: HE1 ...
missing HD1: bond: CD1 HD1 bond distance = 0.930
HD1: angle: HD1 CD1 NE1 = 124.900
HD1: angle: CG CD1 HD1 = 124.900
Building: HD1 ...
missing HE3: bond: CE3 HE3 bond distance = 0.930
HE3: angle: HE3 CE3 CZ3 = 120.700
HE3: angle: CD2 CE3 HE3 = 120.700
Building: HE3 ...
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HZ3: bond: CZ3 HZ3 bond distance = 0.930
HZ3: angle: HZ3 CZ3 CH2 = 119.450
HZ3: angle: CE3 CZ3 HZ3 = 119.450
Building: HZ3 ...
missing HZ2: bond: CZ2 HZ2 bond distance = 0.930
HZ2: angle: CH2 CZ2 HZ2 = 121.250
HZ2: angle: CE2 CZ2 HZ2 = 121.250
Building: HZ2 ...
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB CG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Still missing: TRP ['H']
Build 9 from 10 % = 90.0
('TRP', ['H'])
trp.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 24
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 24
Number of chains: 1
Number of residues, atoms: 1, 24
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 1.39
Number of scatterers: 24
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 2 7.00
C 11 6.00
H 9 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.86 - 1.00: 8
1.00 - 1.14: 1
1.14 - 1.27: 2
1.27 - 1.41: 4
1.41 - 1.55: 10
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA TRP 1 " - " N TRP 1 " 1.458 1.507 -0.049 2.77e+03 6.78e+00
" CE3 TRP 1 " - " CD2 TRP 1 " 1.398 1.433 -0.035 3.91e+03 4.74e+00
" CA TRP 1 " - "HA TRP 1 " 0.980 1.020 -0.040 2.50e+03 4.09e+00
" CZ2 TRP 1 " - " CH2 TRP 1 " 1.368 1.403 -0.035 2.77e+03 3.34e+00
" CZ2 TRP 1 " - " CE2 TRP 1 " 1.394 1.427 -0.033 2.27e+03 2.47e+00
... (remaining 20 not shown)
Histogram of nonbonded interaction distances:
2.34 - 2.85: 20
2.85 - 3.36: 33
3.36 - 3.87: 26
3.87 - 4.38: 22
4.38 - 4.90: 35
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HH2 TRP 1 " - "HZ2 TRP 1 " 2.339 1.600
"HH2 TRP 1 " - "HZ3 TRP 1 " 2.347 1.600
"HE3 TRP 1 " - "HZ3 TRP 1 " 2.349 1.600
"HE1 TRP 1 " - "HD1 TRP 1 " 2.411 1.600
"HA TRP 1 " - "HB2 TRP 1 " 2.445 1.600
... (remaining 131 not shown)
Histogram of dihedral angle deviations from ideal:
0.23 - 6.06: 1
6.06 - 11.89: 1
11.89 - 17.72: 0
17.72 - 23.55: 0
23.55 - 29.38: 1
Dihedral angle restraints sorted by residual:
" N TRP 1 "
" C TRP 1 "
" CA TRP 1 "
" OXT TRP 1 "
ideal model delta periodicty weight residual
-160.00 -130.62 -29.38 2 1.11e-03 9.59e-01
" CG TRP 1 "
" CB TRP 1 "
" CA TRP 1 "
" N TRP 1 "
ideal model delta periodicty weight residual
180.00 -69.24 9.24 3 4.44e-03 3.79e-01
" CA TRP 1 "
" CB TRP 1 "
" CG TRP 1 "
" CD1 TRP 1 "
ideal model delta periodicty weight residual
90.00 90.23 -0.23 2 2.50e-03 1.27e-04
target: 38.5693
bond_residual_sum (n=25): 30.5434
nonbonded_residual_sum (n=136): 0
angle_residual_sum (n=42): 5.981
dihedral_residual_sum (n=3): 1.33836
chirality_residual_sum (n=1): 0.679262
planarity_residual_sum (n=2): 0.0272789
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 38.5693
bond_residual_sum (n=25): 30.5434
nonbonded_residual_sum (n=136): 0
angle_residual_sum (n=42): 5.981
dihedral_residual_sum (n=3): 1.33836
chirality_residual_sum (n=1): 0.679262
planarity_residual_sum (n=2): 0.0272789
norm of gradients: 676.859
Energies after minimization:
target: 0.278657
bond_residual_sum (n=25): 0.00650123
nonbonded_residual_sum (n=136): 6.42458e-05
angle_residual_sum (n=42): 0.25284
dihedral_residual_sum (n=3): 6.66092e-07
chirality_residual_sum (n=1): 0.0192505
planarity_residual_sum (n=2): 1.05352e-14
norm of gradients: 1.11365e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/thr.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 8
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 8
Number of chains: 1
Number of residues, atoms: 1, 8
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 4.17
Residue name: THR%COO THR
Missing hydrogen atoms: ['HA', 'H', 'HG1', 'HG21', 'HB', 'HG23', 'HG22']
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HG1: bond: OG1 HG1 bond distance = 0.820
HG1: angle: CB OG1 HG1 = 110.000
Building: HG1
Unknown hydrogen type: HG1
missing HG21: bond: CG2 HG21 bond distance = 0.960
HG21: angle: HG21 CG2 HG22 = 109.000
HG21: angle: HG21 CG2 HG23 = 109.000
HG21: angle: CB CG2 HG21 = 110.000
Building: HG21 ...
missing HB: bond: CB HB bond distance = 0.970
HB: angle: HB CB OG1 = 109.000
HB: angle: HB CB CG2 = 108.000
HB: angle: CA CB HB = 109.000
Building: HB
Building: HB
Still missing: THR ['H', 'HG1']
Build 5 from 7 % = 71.4285714286
('THR', ['H', 'HG1'])
thr.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 13
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 13
Number of chains: 1
Number of residues, atoms: 1, 13
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 2.56
Number of scatterers: 13
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 3 8.00
N 1 7.00
C 4 6.00
H 5 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.96 - 1.08: 5
1.08 - 1.20: 0
1.20 - 1.32: 2
1.32 - 1.44: 1
1.44 - 1.56: 4
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CB THR 1 " - "HB THR 1 " 0.970 1.029 -0.059 2.50e+03 8.81e+00
" CA THR 1 " - " N THR 1 " 1.458 1.508 -0.050 2.77e+03 6.87e+00
" CA THR 1 " - "HA THR 1 " 0.980 1.031 -0.051 2.50e+03 6.60e+00
" C THR 1 " - " OXT THR 1 " 1.231 1.250 -0.019 2.50e+03 8.89e-01
" C THR 1 " - " O THR 1 " 1.231 1.250 -0.019 2.50e+03 8.66e-01
... (remaining 7 not shown)
Histogram of nonbonded interaction distances:
2.16 - 2.70: 8
2.70 - 3.24: 15
3.24 - 3.78: 8
3.78 - 4.32: 4
4.32 - 4.85: 9
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HG21 THR 1 " - "HB THR 1 " 2.165 1.600
"HA THR 1 " - "HG22 THR 1 " 2.360 2.400
" OG1 THR 1 " - "HG23 THR 1 " 2.377 1.813
"HA THR 1 " - "HB THR 1 " 2.451 1.600
" O THR 1 " - "HA THR 1 " 2.459 1.813
... (remaining 39 not shown)
Histogram of dihedral angle deviations from ideal:
8.60 - 15.06: 1
15.06 - 21.53: 0
21.53 - 28.00: 0
28.00 - 34.47: 1
34.47 - 40.94: 1
Dihedral angle restraints sorted by residual:
" CA THR 1 "
" CB THR 1 "
" CG2 THR 1 "
"HG23 THR 1 "
ideal model delta periodicty weight residual
60.00 100.94 -40.94 3 1.11e-03 1.86e+00
" OXT THR 1 "
" C THR 1 "
" CA THR 1 "
" N THR 1 "
ideal model delta periodicty weight residual
160.00 -49.57 29.57 2 1.11e-03 9.72e-01
" N THR 1 "
" CB THR 1 "
" CA THR 1 "
" CG2 THR 1 "
ideal model delta periodicty weight residual
-180.00 68.60 -8.60 3 4.44e-03 3.28e-01
target: 41.9254
bond_residual_sum (n=12): 24.73
nonbonded_residual_sum (n=44): 8.6912e-05
angle_residual_sum (n=21): 13.1355
dihedral_residual_sum (n=3): 3.16212
chirality_residual_sum (n=2): 0.896754
planarity_residual_sum (n=1): 0.000866164
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 41.9254
bond_residual_sum (n=12): 24.73
nonbonded_residual_sum (n=44): 8.6912e-05
angle_residual_sum (n=21): 13.1355
dihedral_residual_sum (n=3): 3.16212
chirality_residual_sum (n=2): 0.896754
planarity_residual_sum (n=1): 0.000866164
norm of gradients: 845.061
Energies after minimization:
target: 0.316755
bond_residual_sum (n=12): 0.00186294
nonbonded_residual_sum (n=44): 0.0106858
angle_residual_sum (n=21): 0.279242
dihedral_residual_sum (n=3): 0.00149726
chirality_residual_sum (n=2): 0.0234672
planarity_residual_sum (n=1): 1.98965e-16
norm of gradients: 1.02222e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/val.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 8
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 8
Number of chains: 1
Number of residues, atoms: 1, 8
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 4.17
Residue name: VAL%COO VAL
Missing hydrogen atoms: ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HG13', 'HB', 'HG
23', 'HA']
missing HG22: bond: CG2 HG22 bond distance = 0.960
HG22: angle: HG21 CG2 HG22 = 110.000
HG22: angle: HG22 CG2 HG23 = 110.000
HG22: angle: CB CG2 HG22 = 109.000
Building: HG22 ...
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HG11: bond: CG1 HG11 bond distance = 0.960
HG11: angle: HG11 CG1 HG12 = 110.000
HG11: angle: HG11 CG1 HG13 = 110.000
HG11: angle: CB CG1 HG11 = 109.000
Building: HG11 ...
missing HB: bond: CB HB bond distance = 0.980
HB: angle: HB CB CG1 = 108.000
HB: angle: HB CB CG2 = 108.000
HB: angle: CA CB HB = 109.000
Building: HB
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
Still missing: VAL ['H']
Build 8 from 9 % = 88.8888888889
('VAL', ['H'])
val.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 16
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 16
Number of chains: 1
Number of residues, atoms: 1, 16
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 2.08
Number of scatterers: 16
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 2 8.00
N 1 7.00
C 5 6.00
H 8 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.96 - 1.08: 7
1.08 - 1.21: 1
1.21 - 1.33: 2
1.33 - 1.46: 0
1.46 - 1.58: 5
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA VAL 1 " - "HA VAL 1 " 0.980 1.091 -0.111 2.50e+03 3.07e+01
" CA VAL 1 " - " N VAL 1 " 1.458 1.505 -0.047 2.77e+03 6.17e+00
" CB VAL 1 " - "HB VAL 1 " 0.980 1.026 -0.046 2.50e+03 5.22e+00
" CB VAL 1 " - " CA VAL 1 " 1.540 1.581 -0.041 1.37e+03 2.30e+00
" C VAL 1 " - " O VAL 1 " 1.231 1.250 -0.019 2.50e+03 9.13e-01
... (remaining 10 not shown)
Histogram of nonbonded interaction distances:
2.05 - 2.60: 10
2.60 - 3.15: 20
3.15 - 3.71: 24
3.71 - 4.26: 13
4.26 - 4.81: 7
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HG23 VAL 1 " - "HG13 VAL 1 " 2.050 2.400
"HG12 VAL 1 " - "HB VAL 1 " 2.164 1.600
"HG21 VAL 1 " - "HB VAL 1 " 2.186 1.600
"HG11 VAL 1 " - "HA VAL 1 " 2.372 2.400
" CG2 VAL 1 " - "HG13 VAL 1 " 2.458 2.093
... (remaining 69 not shown)
Histogram of dihedral angle deviations from ideal:
4.61 - 16.45: 2
16.45 - 28.29: 1
28.29 - 40.13: 0
40.13 - 51.97: 0
51.97 - 63.81: 1
Dihedral angle restraints sorted by residual:
" CA VAL 1 "
" CB VAL 1 "
" CG1 VAL 1 "
"HG13 VAL 1 "
ideal model delta periodicty weight residual
60.00 123.81 -63.81 2 1.11e-03 4.52e+00
" OXT VAL 1 "
" C VAL 1 "
" CA VAL 1 "
" N VAL 1 "
ideal model delta periodicty weight residual
160.00 135.14 24.86 2 1.11e-03 6.87e-01
" CA VAL 1 "
" CB VAL 1 "
" CG2 VAL 1 "
"HG23 VAL 1 "
ideal model delta periodicty weight residual
60.00 -135.02 15.02 2 1.11e-03 2.51e-01
" N VAL 1 "
" CB VAL 1 "
" CA VAL 1 "
" CG2 VAL 1 "
ideal model delta periodicty weight residual
-180.00 -55.39 -4.61 3 4.44e-03 9.44e-02
target: 64.3134
bond_residual_sum (n=15): 47.3506
nonbonded_residual_sum (n=74): 0.352641
angle_residual_sum (n=27): 10.9254
dihedral_residual_sum (n=4): 5.55583
chirality_residual_sum (n=2): 0.128855
planarity_residual_sum (n=1): 5.12181e-05
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 64.3134
bond_residual_sum (n=15): 47.3506
nonbonded_residual_sum (n=74): 0.352641
angle_residual_sum (n=27): 10.9254
dihedral_residual_sum (n=4): 5.55583
chirality_residual_sum (n=2): 0.128855
planarity_residual_sum (n=1): 5.12181e-05
norm of gradients: 882.162
Energies after minimization:
target: 0.461993
bond_residual_sum (n=15): 0.00169129
nonbonded_residual_sum (n=74): 0.18329
angle_residual_sum (n=27): 0.241707
dihedral_residual_sum (n=4): 0.0197328
chirality_residual_sum (n=2): 0.0155419
planarity_residual_sum (n=1): 2.974e-05
norm of gradients: 1.25107e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/cys.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 7
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 7
Number of chains: 1
Number of residues, atoms: 1, 7
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.02, per 1000 atoms: 2.38
Residue name: CYS%COO CYS
Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HG', 'HB2']
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB SG = 108.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Building: HB1 and HB2
Building: HB1 and HB2
missing HG: bond: HG SG bond distance = 1.340
HG: angle: CB SG HG = 109.000
Building: HG
Building: HG ...
Still missing: CYS ['H']
Build 4 from 5 % = 80.0
('CYS', ['H'])
cys.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 11
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 11
Number of chains: 1
Number of residues, atoms: 1, 11
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.03, per 1000 atoms: 3.03
Number of scatterers: 11
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 5
Type Number sf(0)
S 1 16.00
O 2 8.00
N 1 7.00
C 3 6.00
H 4 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.97 - 1.14: 3
1.14 - 1.31: 2
1.31 - 1.48: 1
1.48 - 1.65: 3
1.65 - 1.82: 1
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA CYS 1 " - "HA CYS 1 " 0.980 1.072 -0.092 2.50e+03 2.12e+01
" CA CYS 1 " - " N CYS 1 " 1.458 1.506 -0.048 2.77e+03 6.44e+00
" CB CYS 1 " - " CA CYS 1 " 1.530 1.561 -0.031 2.50e+03 2.47e+00
" C CYS 1 " - " OXT CYS 1 " 1.231 1.250 -0.019 2.50e+03 9.05e-01
" C CYS 1 " - " O CYS 1 " 1.231 1.249 -0.018 2.50e+03 8.46e-01
... (remaining 5 not shown)
Histogram of nonbonded interaction distances:
2.37 - 2.78: 6
2.78 - 3.19: 5
3.19 - 3.60: 12
3.60 - 4.01: 1
4.01 - 4.42: 5
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HA CYS 1 " - "HB1 CYS 1 " 2.369 1.600
"HA CYS 1 " - "HB2 CYS 1 " 2.402 1.600
" OXT CYS 1 " - "HA CYS 1 " 2.467 1.813
" O CYS 1 " - "HG CYS 1 " 2.593 2.720
" C CYS 1 " - "HB2 CYS 1 " 2.721 1.967
... (remaining 24 not shown)
Histogram of dihedral angle deviations from ideal:
0.69 - 12.55: 1
12.55 - 24.41: 0
24.41 - 36.27: 1
36.27 - 48.13: 0
48.13 - 59.99: 1
Dihedral angle restraints sorted by residual:
" CA CYS 1 "
" CB CYS 1 "
" SG CYS 1 "
"HG CYS 1 "
ideal model delta periodicty weight residual
180.00 -0.01 -59.99 3 4.44e-03 1.60e+01
" OXT CYS 1 "
" C CYS 1 "
" CA CYS 1 "
" N CYS 1 "
ideal model delta periodicty weight residual
160.00 133.17 26.83 2 1.11e-03 8.00e-01
" N CYS 1 "
" CB CYS 1 "
" CA CYS 1 "
" SG CYS 1 "
ideal model delta periodicty weight residual
-180.00 -59.31 -0.69 3 4.44e-03 2.14e-03
target: 59.9793
bond_residual_sum (n=10): 32.5394
nonbonded_residual_sum (n=29): 0.00698155
angle_residual_sum (n=16): 10.4642
dihedral_residual_sum (n=3): 16.7978
chirality_residual_sum (n=1): 0.170388
planarity_residual_sum (n=1): 0.000445961
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 59.9793
bond_residual_sum (n=10): 32.5394
nonbonded_residual_sum (n=29): 0.00698155
angle_residual_sum (n=16): 10.4642
dihedral_residual_sum (n=3): 16.7978
chirality_residual_sum (n=1): 0.170388
planarity_residual_sum (n=1): 0.000445961
norm of gradients: 705.658
Energies after minimization:
target: 0.29813
bond_residual_sum (n=10): 0.00163257
nonbonded_residual_sum (n=29): 5.90655e-05
angle_residual_sum (n=16): 0.2772
dihedral_residual_sum (n=3): 4.25347e-07
chirality_residual_sum (n=1): 0.0192382
planarity_residual_sum (n=1): 1.72841e-14
norm of gradients: 1.27055e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ser.pdb
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 7
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 7
Number of chains: 1
Number of residues, atoms: 1, 7
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.02, per 1000 atoms: 2.38
Residue name: SER%COO SER
Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HG', 'HB2']
missing H: bond: N H bond distance = 0.860
H: angle: H N CA = 114.000
Unknown hydrogen type: H
missing HA: bond: CA HA bond distance = 0.980
HA: angle: HA CA CB = 109.000
HA: angle: HA CA C = 109.000
HA: angle: N CA HA = 110.000
Building: HA
missing HB1: bond: CB HB1 bond distance = 0.970
HB1: angle: HB1 CB HB2 = 110.000
HB1: angle: HB1 CB OG = 109.000
HB1: angle: CA CB HB1 = 109.000
Building: HB1 and HB2
Building: HB1 and HB2
missing HG: bond: OG HG bond distance = 0.820
HG: angle: CB OG HG = 110.000
Building: HG
Building: HG ...
Still missing: SER ['H']
Build 4 from 5 % = 80.0
('SER', ['H'])
ser.pdb_h
Monomer Library directory:
"/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
Total number of atoms: 11
Number of models: 1
Model: 0
Number of conformers: 1
Conformer: " "
Number of atoms: 11
Number of chains: 1
Number of residues, atoms: 1, 11
Classifications: {'peptide': 1}
Modifications used: {'COO': 1}
Time building chain proxies: 0.02, per 1000 atoms: 1.52
Number of scatterers: 11
At special positions: 0
Unit cell: (10, 10, 10, 90, 90, 90)
Space group: P 1 (No. 1)
Number of sites at special positions: 0
Number of scattering types: 4
Type Number sf(0)
O 3 8.00
N 1 7.00
C 3 6.00
H 4 1.00
sf(0) = scattering factor at diffraction angle 0.
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.02 seconds
Histogram of bond lengths:
0.82 - 0.96: 1
0.96 - 1.11: 3
1.11 - 1.26: 2
1.26 - 1.40: 0
1.40 - 1.55: 4
Bond restraints sorted by residual:
atom i - atom j ideal model delta weight residual
" CA SER 1 " - " N SER 1 " 1.458 1.504 -0.046 2.77e+03 5.86e+00
" CA SER 1 " - "HA SER 1 " 0.980 1.027 -0.047 2.50e+03 5.50e+00
" C SER 1 " - " OXT SER 1 " 1.231 1.249 -0.018 2.50e+03 8.06e-01
" C SER 1 " - " O SER 1 " 1.231 1.249 -0.018 2.50e+03 7.75e-01
" CB SER 1 " - " CA SER 1 " 1.530 1.545 -0.015 2.50e+03 5.78e-01
... (remaining 5 not shown)
Histogram of nonbonded interaction distances:
2.35 - 2.71: 11
2.71 - 3.07: 4
3.07 - 3.42: 9
3.42 - 3.78: 1
3.78 - 4.14: 4
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
"HA SER 1 " - "HB1 SER 1 " 2.352 1.600
" CA SER 1 " - "HG SER 1 " 2.363 2.100
"HA SER 1 " - "HB2 SER 1 " 2.400 1.600
" O SER 1 " - "HG SER 1 " 2.419 2.720
" OXT SER 1 " - "HA SER 1 " 2.458 1.813
... (remaining 24 not shown)
Histogram of dihedral angle deviations from ideal:
0.03 - 5.75: 2
5.75 - 11.46: 0
11.46 - 17.17: 0
17.17 - 22.88: 0
22.88 - 28.59: 1
Dihedral angle restraints sorted by residual:
" N SER 1 "
" C SER 1 "
" CA SER 1 "
" OXT SER 1 "
ideal model delta periodicty weight residual
-160.00 -131.41 -28.59 2 1.11e-03 9.08e-01
" OG SER 1 "
" CB SER 1 "
" CA SER 1 "
" N SER 1 "
ideal model delta periodicty weight residual
180.00 57.04 2.96 3 4.44e-03 3.89e-02
" CA SER 1 "
" OG SER 1 "
" CB SER 1 "
"HG SER 1 "
ideal model delta periodicty weight residual
-180.00 -0.03 0.03 2 1.11e-03 1.32e-06
target: 21.3723
bond_residual_sum (n=10): 13.8342
nonbonded_residual_sum (n=29): 0.267807
angle_residual_sum (n=16): 5.87119
dihedral_residual_sum (n=3): 0.947303
chirality_residual_sum (n=1): 0.451758
planarity_residual_sum (n=1): 5.48188e-05
Time first energy calculation (mainly nonbonded setup): 0.00
Energies at start of minimization:
target: 21.3723
bond_residual_sum (n=10): 13.8342
nonbonded_residual_sum (n=29): 0.267807
angle_residual_sum (n=16): 5.87119
dihedral_residual_sum (n=3): 0.947303
chirality_residual_sum (n=1): 0.451758
planarity_residual_sum (n=1): 5.48188e-05
norm of gradients: 479.96
Energies after minimization:
target: 0.488047
bond_residual_sum (n=10): 0.0008863
nonbonded_residual_sum (n=29): 0.218405
angle_residual_sum (n=16): 0.244787
dihedral_residual_sum (n=3): 0.00948409
chirality_residual_sum (n=1): 0.014485
planarity_residual_sum (n=1): 1.84333e-14
norm of gradients: 9.96217e-06
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/max_lik/ts
t_maxlik.py
u+s,u,s: 48.53 47.98 0.55 micro-seconds/tick: 11.661
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/masks/tst_masks.
py
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 10.62 9.22 1.40 micro-seconds/tick: 13.316
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/max_lik/tst_max_
lik.py
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 31.18 29.00 2.18 micro-seconds/tick: 5.485
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 96.00 87.67 8.33 micro-seconds/tick: 15.618
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dynamics/t
st_cartesian_dynamics.py
u+s,u,s: 6.68 6.03 0.65 micro-seconds/tick: 1.892
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tl
s.py
|-----------------------------------------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 40.4770 20.8090 77.3260 |
|T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300|
|L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300|
|S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100|
|S23= 0.2300 S31= 0.3100 S32= 0.3200 |
|TLS group number 2: |
| Origin (x,y,z) = 16.2750 -1.2230 59.5040 |
|T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600|
|L11= 2.1100 L22= 2.2200 L33= 2.3300 L12= 2.1200 L13= 2.1300 L23= 2.2300|
|S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200|
|S23= 0.4600 S31= 0.6200 S32= 0.6400 |
|-----------------------------------------------------------------------------|
TLS from Uaniso:
|-----------------------------------------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 40.4765 20.8088 77.3262 |
|T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300|
|L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300|
|S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100|
|S23= 0.2300 S31= 0.3100 S32= 0.3200 |
|TLS group number 2: |
| Origin (x,y,z) = 16.2748 -1.2233 59.5036 |
|T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600|
|L11= 2.1100 L22= 2.2200 L33= 2.3300 L12= 2.1200 L13= 2.1300 L23= 2.2300|
|S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200|
|S23= 0.4600 S31= 0.6200 S32= 0.6400 |
|-----------------------------------------------------------------------------|
u+s,u,s: 129.80 123.40 6.40 micro-seconds/tick: 7.472
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tl
s_refinement_fft.py
random_seed: 463995628
|-----------------------------------------------------------------------------|
| iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 |
| Total B(isotropic equivalent): min = 17.09 max = 53.74 mean = 35.10 |
| Isotropic B only: min = 17.09 max = 53.74 mean = 35.10 |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
| Distribution of isotropic B-factors: |
| Isotropic | Total |
| 17.095 - 20.759: 12 | 17.095 - 20.759: 12 |
| 20.759 - 24.423: 0 | 20.759 - 24.423: 0 |
| 24.423 - 28.088: 0 | 24.423 - 28.088: 0 |
| 28.088 - 31.752: 0 | 28.088 - 31.752: 0 |
| 31.752 - 35.416: 8 | 31.752 - 35.416: 8 |
| 35.416 - 39.080: 4 | 35.416 - 39.080: 4 |
| 39.080 - 42.744: 0 | 39.080 - 42.744: 0 |
| 42.744 - 46.409: 0 | 42.744 - 46.409: 0 |
| 46.409 - 50.073: 0 | 46.409 - 50.073: 0 |
| 50.073 - 53.737: 12 | 50.073 - 53.737: 12 |
|-----------------------------------------------------------------------------|
|-ANSWER----------------------------------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300|
|L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300|
|S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100|
|S23= 0.2300 S31= 0.3100 S32= 0.3200 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600|
|L11= 2.2200 L22= 2.4400 L33= 2.6600 L12= 2.2400 L13= 2.2600 L23= 2.4600|
|S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200|
|S23= 0.4600 S31= 0.6200 S32= 0.6400 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.3300 T22= 0.6600 T33= 0.9900 T12= 0.3600 T13= 0.3900 T23= 0.6900|
|L11= 2.3300 L22= 2.6600 L33= 2.9900 L12= 2.3600 L13= 2.3900 L23= 2.6900|
|S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200|
|S23= 0.4600 S31= 0.6200 S32= 0.6400 |
|-----------------------------------------------------------------------------|
|----(resolution: 1.50 - 11.82 A)---------------------------------------------|
| |
| r_work= 0.0000 r_free= 0.0000 ksol= 0.00 Bsol= 0.00 scale= 1.000 |
| |
| overall anisotropic scale matrix (Cartesian basis): |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) |
| (B11+B22+B33)/3 = 0.00 |
| |
| maximum likelihood estimate for coordinate error: -0.00 A |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| Bin Resolution Compl. No. Refl. R-factors Targets |
|number range work test work test work test|
| 1: 11.8227 - 1.5003 1.00 947 10 0.0000 0.0000 0 0|
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
| |
| Bin Resolution No. Refl. FOM Phase error Alpha Beta |
| # range work test work test |
| 1: 11.8227 - 1.5003 947 10 1.00 0.00 0.00 1.00 0.00|
|alpha: min = 1.00 max = 1.00 mean = 1.00|
|beta: min = 0.00 max = 0.00 mean = 0.00|
|figures of merit: min = 1.00 max = 1.00 mean = 1.00|
|phase err.(work): min = 0.00 max = 0.00 mean = 0.00|
|phase err.(test): min = 0.00 max = 0.00 mean = 0.00|
|-----------------------------------------------------------------------------|
|----(resolution: 1.50 - 11.82 A)---------------------------------------------|
| |
| r_work= 0.4872 r_free= 0.4411 ksol= 0.00 Bsol= 0.00 scale= 1.066 |
| |
| overall anisotropic scale matrix (Cartesian basis): |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) |
| (B11+B22+B33)/3 = 0.00 |
| |
| maximum likelihood estimate for coordinate error: 0.33 A |
| x-ray target function (ls_wunit_k1) for work reflections: 0.165224 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| Bin Resolution Compl. No. Refl. R-factors Targets |
|number range work test work test work test|
| 1: 11.8227 - 1.5003 1.00 947 10 0.4872 0.4411 0.16522 0.079615|
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
| |
| Bin Resolution No. Refl. FOM Phase error Alpha Beta |
| # range work test work test |
| 1: 11.8227 - 1.5003 947 10 0.37 61.63 57.31 1.01 33.00|
|alpha: min = 1.01 max = 1.01 mean = 1.01|
|beta: min = 33.00 max = 33.00 mean = 33.00|
|figures of merit: min = 0.00 max = 1.00 mean = 0.37|
|phase err.(work): min = 0.00 max = 89.98 mean = 61.63|
|phase err.(test): min = 0.00 max = 84.73 mean = 57.31|
|-----------------------------------------------------------------------------|
********************************************************************************
None
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 0.165224 r_work = 0.4872 r_free = 0.4411 |
|-----------------------------------------------------------------------------|
|-TLS refinement: start model-------------------------------------------------|
| iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 |
| Total B(isotropic equivalent): min = 25.00 max = 25.00 mean = 25.00 |
| Isotropic B only: min = 25.00 max = 25.00 mean = 25.00 |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
| Distribution of isotropic B-factors: |
| Isotropic | Total |
| 25.000 - 25.000: 36 | 25.000 - 25.000: 36 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
| 25.000 - 25.000: 0 | 25.000 - 25.000: 0 |
|-----------------------------------------------------------------------------|
|-TLS refinement: start parameters--------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.2665 T22= 0.2955 T33= 0.3006 T12= 0.0198 T13= 0.0019 T23= -0.0139|
|L11= 2.0000 L22= 2.0000 L33= 2.0000 L12= 2.0000 L13= 2.0000 L23= 2.0000|
|S11= 0.1644 S22= -0.3019 S33= 0.1376 S12= -0.1189 S13= -0.0140 S21= -0.0289|
|S23= -0.1977 S31= -0.0414 S32= 0.3099 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.2801 T22= 0.2631 T33= 0.3041 T12= 0.0311 T13= -0.0018 T23= -0.0151|
|L11= 2.0000 L22= 2.0000 L33= 2.0000 L12= 2.0000 L13= 2.0000 L23= 2.0000|
|S11= -0.0471 S22= -0.2033 S33= 0.2504 S12= -0.2507 S13= -0.1734 S21= -0.1889|
|S23= -0.2561 S31= 0.0587 S32= 0.4391 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.2990 T22= 0.2831 T33= 0.3094 T12= 0.0179 T13= -0.0022 T23= -0.0078|
|L11= 2.0000 L22= 2.0000 L33= 2.0000 L12= 2.0000 L13= 2.0000 L23= 2.0000|
|S11= -0.0132 S22= -0.1202 S33= 0.1334 S12= -0.1997 S13= -0.0992 S21= -0.1163|
|S23= -0.1373 S31= 0.0333 S32= 0.2970 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 |
| Total B(isotropic equivalent): min = 16.02 max = 23.40 mean = 19.61 |
| Isotropic B only: min = 16.02 max = 23.40 mean = 19.61 |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
| Distribution of isotropic B-factors: |
| Isotropic | Total |
| 16.019 - 16.757: 4 | 16.019 - 16.757: 4 |
| 16.757 - 17.495: 8 | 16.757 - 17.495: 8 |
| 17.495 - 18.233: 1 | 17.495 - 18.233: 1 |
| 18.233 - 18.971: 1 | 18.233 - 18.971: 1 |
| 18.971 - 19.709: 8 | 18.971 - 19.709: 8 |
| 19.709 - 20.447: 2 | 19.709 - 20.447: 2 |
| 20.447 - 21.185: 0 | 20.447 - 21.185: 0 |
| 21.185 - 21.924: 0 | 21.185 - 21.924: 0 |
| 21.924 - 22.662: 3 | 21.924 - 22.662: 3 |
| 22.662 - 23.400: 9 | 22.662 - 23.400: 9 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.1325 T22= 0.2277 T33= 0.2668 T12= 0.0940 T13= 0.0699 T23= 0.1316|
|L11= 2.0000 L22= 1.9999 L33= 1.9998 L12= 1.9999 L13= 1.9999 L23= 1.9997|
|S11= 0.1656 S22= -0.3031 S33= 0.1376 S12= -0.1195 S13= -0.0137 S21= -0.0240|
|S23= -0.1978 S31= -0.0360 S32= 0.3090 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.1930 T22= 0.2252 T33= 0.3006 T12= 0.1263 T13= 0.0425 T23= 0.1516|
|L11= 2.0000 L22= 1.9999 L33= 1.9999 L12= 1.9997 L13= 1.9999 L23= 1.9997|
|S11= -0.0458 S22= -0.2030 S33= 0.2504 S12= -0.2508 S13= -0.1723 S21= -0.1873|
|S23= -0.2573 S31= 0.0604 S32= 0.4387 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.2566 T22= 0.2743 T33= 0.3240 T12= 0.0813 T13= 0.0453 T23= 0.1308|
|L11= 2.0001 L22= 2.0000 L33= 1.9999 L12= 1.9998 L13= 1.9999 L23= 1.9998|
|S11= -0.0130 S22= -0.1207 S33= 0.1334 S12= -0.1997 S13= -0.0981 S21= -0.1147|
|S23= -0.1379 S31= 0.0348 S32= 0.2967 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 0.044744 r_work = 0.2528 r_free = 0.2336 |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.1325 T22= 0.2277 T33= 0.2668 T12= 0.0940 T13= 0.0699 T23= 0.1316|
|L11= 2.0000 L22= 1.9999 L33= 1.9998 L12= 1.9999 L13= 1.9999 L23= 1.9997|
|S11= 0.1656 S22= -0.3031 S33= 0.1376 S12= -0.1195 S13= -0.0137 S21= -0.0240|
|S23= -0.1978 S31= -0.0360 S32= 0.3090 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.1930 T22= 0.2252 T33= 0.3006 T12= 0.1263 T13= 0.0425 T23= 0.1516|
|L11= 2.0000 L22= 1.9999 L33= 1.9999 L12= 1.9997 L13= 1.9999 L23= 1.9997|
|S11= -0.0458 S22= -0.2030 S33= 0.2504 S12= -0.2508 S13= -0.1723 S21= -0.1873|
|S23= -0.2573 S31= 0.0604 S32= 0.4387 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.2566 T22= 0.2743 T33= 0.3240 T12= 0.0813 T13= 0.0453 T23= 0.1308|
|L11= 2.0001 L22= 2.0000 L33= 1.9999 L12= 1.9998 L13= 1.9999 L23= 1.9998|
|S11= -0.0130 S22= -0.1207 S33= 0.1334 S12= -0.1997 S13= -0.0981 S21= -0.1147|
|S23= -0.1379 S31= 0.0348 S32= 0.2967 |
|-----------------------------------------------------------------------------|
u+s,u,s: 15.20 14.53 0.67 micro-seconds/tick: 5.014
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/examples/f
_model_manager.py
f_calc = <cctbx.miller.array object at 0x3dc3570>
f_obs = <cctbx.miller.array object at 0x3ae1df0>
f_mask = <cctbx.miller.array object at 0x3dc3470>
r_free_flags = <cctbx.miller.array object at 0x3aea7b0>
b_cart = (0.0, 0.0, 0.0, 0.0, 0.0, 0.0)
k_sol = 0.0
b_sol = 0.0
target_name = None
0.270974679552
0.287285392076
Bin Resolution No. Refl. R-factors
number range work test work test
1: 17.8179 - 3.8170 1000 97 0.2568 0.2994
2: 3.8170 - 3.0345 926 109 0.2662 0.2452
3: 3.0345 - 2.6524 920 98 0.2670 0.3053
4: 2.6524 - 2.4105 905 98 0.2757 0.2772
5: 2.4105 - 2.2381 899 98 0.2801 0.2877
6: 2.2381 - 2.1063 891 114 0.2765 0.3150
7: 2.1063 - 2.0010 887 103 0.2845 0.2947
|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
| |
| Bin Resolution No. Refl. FOM Phase error Alpha Beta |
| # range work test work test |
| 1: 36.8046 - 3.8248 1008 96 0.33 63.72 66.27 0.30 35529.62|
| 2: 3.8248 - 3.0363 931 109 0.42 56.90 57.87 0.77 19886.82|
| 3: 3.0363 - 2.6526 921 99 0.70 35.06 35.57 1.04 8273.24|
| 4: 2.6526 - 2.4101 906 98 0.78 28.32 29.49 0.83 4088.22|
| 5: 2.4101 - 2.2374 904 98 0.79 27.04 27.85 0.81 3126.58|
| 6: 2.2374 - 2.1055 893 114 0.78 28.03 30.01 0.81 2677.44|
| 7: 2.1055 - 2.0001 888 103 0.79 27.35 29.40 0.82 2368.91|
|alpha: min = 0.30 max = 1.09 mean = 0.76|
|beta: min = 2368.91 max = 35529.62 mean = 11248.17|
|figures of merit: min = 0.00 max = 1.00 mean = 0.65|
|phase err.(work): min = 0.00 max = 89.98 mean = 38.58|
|phase err.(test): min = 0.00 max = 89.98 mean = 39.42|
|-----------------------------------------------------------------------------|
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solve
nt/tst_bulk_solvent_and_scaling_ls.py
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9806 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol= 65.00 target_w = 0.04627 r_work= 0.1858 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0007 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol= 61.69 target_w = 0.0462568 r_work= 0.1855 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0004 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol= 61.69 target_w = 2.21605e-05 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021 |
| mean alpha: 1.0009 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.34 b_sol= 61.69 target_w = 2.21605e-05 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021 |
| mean alpha: 1.0009 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 1.30386e-07 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021 |
| mean alpha: 0.9994 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 8.14365e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 8.14365e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.45403e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.25153e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9998 10.0006 -15.0000 0.0000 7.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: LS min.&grid s.: u+s,u,s: 7.72 6.47 1.25 micro-seconds/tick: 6.050
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9806 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol= 61.69 target_w = 0.0462568 r_work= 0.1855 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0004 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol= 61.69 target_w = 2.21605e-05 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021 |
| mean alpha: 1.0009 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 1.30386e-07 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021 |
| mean alpha: 0.9994 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 8.14365e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.45403e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.25153e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9998 10.0006 -15.0000 0.0000 7.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23971e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9998 10.0006 -15.0000 0.0000 7.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23906e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: LS minimization: u+s,u,s: 8.93 7.58 1.35 micro-seconds/tick: 6.186
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9806 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.24008e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: LS fix_ksolbsol: u+s,u,s: 9.22 7.83 1.38 micro-seconds/tick: 6.205
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.0462809 r_work= 0.1854 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9998 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.24008e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: LS fix_ksolbsol: u+s,u,s: 9.48 8.08 1.40 micro-seconds/tick: 6.212
OK: LS fix_all 1: u+s,u,s: 9.50 8.10 1.40 micro-seconds/tick: 6.192
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9806 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: LS fix_all 2: u+s,u,s: 9.55 8.13 1.42 micro-seconds/tick: 6.184
OK: LS fix_all 3: u+s,u,s: 9.57 8.15 1.42 micro-seconds/tick: 6.165
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.26221e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.26221e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.26118e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: LS fix_all 4: u+s,u,s: 12.00 10.23 1.77 micro-seconds/tick: 5.864
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.0462809 r_work= 0.1854 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9998 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.24008e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_7: u+s,u,s: 12.20 10.42 1.78 micro-seconds/tick: 5.872
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0429589 r_work= 0.1809 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0008 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.93596e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.9997 10.0004 -15.0002 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_8: u+s,u,s: 12.40 10.60 1.80 micro-seconds/tick: 5.878
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0233657 r_work= 0.0767 |
| B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9824 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 5.98453e-06 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.26109e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_9: u+s,u,s: 14.65 12.48 2.17 micro-seconds/tick: 5.625
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0257632 r_work= 0.0809 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9810 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol= 65.00 target_w = 7.19632e-05 r_work= 0.0042 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0007 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 3.79203e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_10: u+s,u,s: 15.85 13.48 2.37 micro-seconds/tick: 5.517
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0271222 r_work= 0.1165 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9911 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.26 b_sol= 15.00 target_w = 0.00710111 r_work= 0.0739 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0025 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 12.57 target_w = 0.00708798 r_work= 0.0735 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0017 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 12.57 target_w = 6.3955e-06 r_work= 0.0023 |
| B(11,22,33,12,13,23)= 1.9974 3.9713 -6.0207 0.0000 2.9924 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.017 |
| mean alpha: 1.0003 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 12.57 target_w = 6.3955e-06 r_work= 0.0023 |
| B(11,22,33,12,13,23)= 1.9974 3.9713 -6.0207 0.0000 2.9924 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.017 |
| mean alpha: 1.0003 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.43 target_w = 8.3593e-08 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 1.9974 3.9713 -6.0207 0.0000 2.9924 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.017 |
| mean alpha: 1.0004 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.43 target_w = 9.07948e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9984 3.9982 -6.0020 0.0000 2.9998 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.43 target_w = 9.07948e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9984 3.9982 -6.0020 0.0000 2.9998 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 4.31372e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9984 3.9982 -6.0020 0.0000 2.9998 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.86427e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9996 4.0002 -6.0004 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.86427e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9996 4.0002 -6.0004 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.8272e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9996 4.0002 -6.0004 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82399e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82399e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82371e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0722999 r_work= 0.1659 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9774 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 20.00 target_w = 0.00728618 r_work= 0.0745 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0012 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 20.47 target_w = 0.00728545 r_work= 0.0745 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0015 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 20.47 target_w = 9.03958e-06 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 20.00 target_w = 5.39384e-06 r_work= 0.0022 |
| B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.96 target_w = 3.36792e-07 r_work= 0.0005 |
| B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9991 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.96 target_w = 1.66635e-08 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.96 target_w = 1.66635e-08 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 4.37364e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.9036e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.9036e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.8878e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0759912 r_work= 0.1711 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9663 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.60 b_sol= 25.00 target_w = 0.0151173 r_work= 0.0916 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0011 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 46.81 target_w = 0.00709178 r_work= 0.0741 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0018 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 46.81 target_w = 1.15841e-05 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 2.0211 3.9867 -5.9925 0.0000 2.9921 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005 |
| mean alpha: 1.0010 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 46.81 target_w = 1.15841e-05 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 2.0211 3.9867 -5.9925 0.0000 2.9921 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005 |
| mean alpha: 1.0010 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.21 target_w = 8.53165e-08 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 2.0211 3.9867 -5.9925 0.0000 2.9921 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005 |
| mean alpha: 0.9998 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.21 target_w = 4.78989e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 4.0006 -5.9999 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.21 target_w = 4.78989e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 4.0006 -5.9999 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.84546e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 4.0006 -5.9999 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82434e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82434e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82309e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0663448 r_work= 0.1448 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9569 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.60 b_sol= 55.00 target_w = 0.00936231 r_work= 0.0811 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0010 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 78.97 target_w = 0.00716259 r_work= 0.0742 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0019 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 78.97 target_w = 4.45093e-06 r_work= 0.0015 |
| B(11,22,33,12,13,23)= 2.0033 3.9876 -6.0032 0.0000 2.9967 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004 |
| mean alpha: 1.0002 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 78.97 target_w = 4.45093e-06 r_work= 0.0015 |
| B(11,22,33,12,13,23)= 2.0033 3.9876 -6.0032 0.0000 2.9967 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004 |
| mean alpha: 1.0002 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.11 target_w = 1.93064e-08 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0033 3.9876 -6.0032 0.0000 2.9967 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.11 target_w = 4.05819e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0004 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.11 target_w = 4.05819e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0004 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.92075e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0004 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91789e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91789e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0362149 r_work= 0.1267 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9870 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.32 b_sol= 20.00 target_w = 0.0071657 r_work= 0.0742 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0023 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 18.12 target_w = 0.00715261 r_work= 0.0738 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0017 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 18.12 target_w = 6.9229e-06 r_work= 0.0024 |
| B(11,22,33,12,13,23)= 1.9904 3.9615 -6.0281 0.0000 2.9914 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.025 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 18.12 target_w = 6.9229e-06 r_work= 0.0024 |
| B(11,22,33,12,13,23)= 1.9904 3.9615 -6.0281 0.0000 2.9914 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.025 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.04 target_w = 1.40623e-07 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 1.9904 3.9615 -6.0281 0.0000 2.9914 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.025 |
| mean alpha: 1.0006 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.04 target_w = 1.22105e-08 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9984 3.9980 -6.0022 0.0000 2.9997 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.04 target_w = 1.22105e-08 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9984 3.9980 -6.0022 0.0000 2.9997 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 4.43763e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9984 3.9980 -6.0022 0.0000 2.9997 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.89355e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.89355e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86439e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86274e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86274e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86265e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0691506 r_work= 0.1436 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9632 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.60 b_sol= 65.00 target_w = 0.00731645 r_work= 0.0754 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0017 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 72.57 target_w = 0.00719567 r_work= 0.0743 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0019 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 72.57 target_w = 4.20676e-06 r_work= 0.0015 |
| B(11,22,33,12,13,23)= 1.9951 3.9779 -6.0128 0.0000 2.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.013 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 72.57 target_w = 4.20676e-06 r_work= 0.0015 |
| B(11,22,33,12,13,23)= 1.9951 3.9779 -6.0128 0.0000 2.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.013 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.48 target_w = 4.41778e-08 r_work= 0.0002 |
| B(11,22,33,12,13,23)= 1.9951 3.9779 -6.0128 0.0000 2.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.013 |
| mean alpha: 1.0003 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.48 target_w = 4.58442e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9996 4.0000 -6.0005 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.48 target_w = 4.58442e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9996 4.0000 -6.0005 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.9459e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9996 4.0000 -6.0005 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93554e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93554e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: closest to real: u+s,u,s: 206.07 173.82 32.25 micro-seconds/tick: 4.900
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0137507 r_work= 0.1214 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8428 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.42679e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0137507 r_work= 0.1214 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8428 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.42679e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0129345 r_work= 0.1162 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8249 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.78127e-05 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 9.5847 8.6555 5.6722 0.0000 -0.3821 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.971 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.78127e-05 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 9.5847 8.6555 5.6722 0.0000 -0.3821 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.971 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.94443e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 -0.1109 -0.3483 -0.5996 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0135027 r_work= 0.1194 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8200 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.35699e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.35699e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.31307e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0102047 r_work= 0.1053 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8648 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000126201 r_work= 0.0106 |
| B(11,22,33,12,13,23)= 7.1469 7.2736 5.5943 0.0000 -1.0244 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.672 |
| mean alpha: 0.9994 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000126201 r_work= 0.0106 |
| B(11,22,33,12,13,23)= 7.1469 7.2736 5.5943 0.0000 -1.0244 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.672 |
| mean alpha: 0.9994 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.74684e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 -1.2783 -0.3653 0.3518 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0093244 r_work= 0.1009 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8698 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.80464e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.80464e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.72799e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0123372 r_work= 0.1157 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8032 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.94383e-05 r_work= 0.0040 |
| B(11,22,33,12,13,23)= 6.9754 7.0020 8.2478 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.408 |
| mean alpha: 0.9998 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.94383e-05 r_work= 0.0040 |
| B(11,22,33,12,13,23)= 6.9754 7.0020 8.2478 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.408 |
| mean alpha: 0.9998 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 6.19185e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 -0.1385 -0.5272 0.6033 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0124245 r_work= 0.1160 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8025 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.30464e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.30464e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.30464e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00602801 r_work= 0.0817 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8421 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.92505e-06 r_work= 0.0031 |
| B(11,22,33,12,13,23)= 5.5740 5.5432 5.1310 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.92505e-06 r_work= 0.0031 |
| B(11,22,33,12,13,23)= 5.5740 5.5432 5.1310 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.03792e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.3988 -0.2103 -0.3390 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00617354 r_work= 0.0828 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8406 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.78343e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.78343e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.78343e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0100515 r_work= 0.1049 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8110 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.01764e-05 r_work= 0.0051 |
| B(11,22,33,12,13,23)= 7.1275 6.5931 6.5175 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.746 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.01764e-05 r_work= 0.0051 |
| B(11,22,33,12,13,23)= 7.1275 6.5931 6.5175 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.746 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 6.76004e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 -0.8598 0.0200 0.6227 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0102839 r_work= 0.1059 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8091 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.51045e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.51045e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.51045e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00956051 r_work= 0.0982 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8127 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.54181e-05 r_work= 0.0048 |
| B(11,22,33,12,13,23)= 8.4654 5.7985 5.4883 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.584 |
| mean alpha: 1.0012 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.54181e-05 r_work= 0.0048 |
| B(11,22,33,12,13,23)= 8.4654 5.7985 5.4883 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.584 |
| mean alpha: 1.0012 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.76869e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 -0.4486 -0.6196 0.1577 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0105763 r_work= 0.1038 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8032 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.02261e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.02261e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 6.15779e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00907899 r_work= 0.1035 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8171 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000111015 r_work= 0.0104 |
| B(11,22,33,12,13,23)= 6.1082 6.1082 7.7414 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653 |
| mean alpha: 0.9974 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000111015 r_work= 0.0104 |
| B(11,22,33,12,13,23)= 6.1082 6.1082 7.7414 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653 |
| mean alpha: 0.9974 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.92833e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.1727 7.2458 7.2068 0.3352 0.5118 0.7445 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0086211 r_work= 0.1014 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8217 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.74891e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.74891e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.74891e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0168066 r_work= 0.1413 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7790 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.71284e-07 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 8.4545 8.4545 8.3401 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.71284e-07 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 8.4545 8.4545 8.3401 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.78011e-30 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.5600 8.5670 8.3593 -0.1351 -0.0554 0.0333 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0170777 r_work= 0.1427 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7772 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.16219e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.16219e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.58126e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00867799 r_work= 0.1021 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8107 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.46994e-05 r_work= 0.0093 |
| B(11,22,33,12,13,23)= 6.6774 6.6774 7.4538 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936 |
| mean alpha: 0.9976 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.46994e-05 r_work= 0.0093 |
| B(11,22,33,12,13,23)= 6.6774 6.6774 7.4538 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936 |
| mean alpha: 0.9976 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.66103e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.9267 8.5394 7.1572 -0.9879 -0.0395 1.1474 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00913216 r_work= 0.1048 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8057 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.14812e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.14812e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.14812e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0142775 r_work= 0.1272 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7735 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.27727e-06 r_work= 0.0030 |
| B(11,22,33,12,13,23)= 8.4840 8.4840 8.0972 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.27727e-06 r_work= 0.0030 |
| B(11,22,33,12,13,23)= 8.4840 8.4840 8.0972 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.22078e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.1645 8.3733 8.0462 0.2081 -0.2029 0.4660 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0137764 r_work= 0.1248 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7772 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.45021e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.45021e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.45733e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00537913 r_work= 0.0815 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8627 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.25933e-07 r_work= 0.0009 |
| B(11,22,33,12,13,23)= 5.1653 5.1653 5.1653 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.165 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.25933e-07 r_work= 0.0009 |
| B(11,22,33,12,13,23)= 5.1653 5.1653 5.1653 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.165 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.87055e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.2701 5.2409 5.9655 0.0543 -0.1968 -0.3110 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00604575 r_work= 0.0867 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8548 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.21022e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.21022e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.21022e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0136155 r_work= 0.1294 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7916 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.38485e-05 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.0892 8.0892 8.0892 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089 |
| mean alpha: 1.0008 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.38485e-05 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.0892 8.0892 8.0892 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089 |
| mean alpha: 1.0008 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.35376e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.9523 8.1336 9.5178 -0.0406 0.3017 -0.6763 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0161479 r_work= 0.1423 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7742 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 6.75797e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 6.75797e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.12986e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0113542 r_work= 0.1171 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8215 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000165966 r_work= 0.0126 |
| B(11,22,33,12,13,23)= 6.9894 6.9894 6.9894 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.989 |
| mean alpha: 0.9986 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000165966 r_work= 0.0126 |
| B(11,22,33,12,13,23)= 6.9894 6.9894 6.9894 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.989 |
| mean alpha: 0.9986 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.0772e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.5330 8.3048 7.9826 -0.9643 -1.1388 -0.7708 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0142056 r_work= 0.1320 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8022 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.39594e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.39594e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.17735e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0139638 r_work= 0.1193 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7573 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.16762e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0139638 r_work= 0.1193 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7573 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.16762e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00673618 r_work= 0.0860 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8220 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.57394e-05 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 6.1457 6.2689 5.1111 0.0000 -0.2328 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.842 |
| mean alpha: 0.9996 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.57394e-05 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 6.1457 6.2689 5.1111 0.0000 -0.2328 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.842 |
| mean alpha: 0.9996 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.38889e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 -0.4919 -0.0477 0.1139 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00656226 r_work= 0.0847 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8241 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.15546e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.15546e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.15546e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00807507 r_work= 0.0961 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8141 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.67044e-07 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 6.3164 5.8218 6.2482 0.0000 0.0751 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.129 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.67044e-07 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 6.3164 5.8218 6.2482 0.0000 0.0751 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.129 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.10069e-35 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 -0.0485 0.0967 -0.0741 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00812905 r_work= 0.0965 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8134 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.3082e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.3082e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0114948 r_work= 0.1271 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7788 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.6154e-05 r_work= 0.0079 |
| B(11,22,33,12,13,23)= 8.6138 8.6829 6.4119 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.903 |
| mean alpha: 1.0007 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.6154e-05 r_work= 0.0079 |
| B(11,22,33,12,13,23)= 8.6138 8.6829 6.4119 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.903 |
| mean alpha: 1.0007 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.75762e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.8687 -1.0731 -0.4080 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0119994 r_work= 0.1306 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7731 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.18437e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.18437e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.18437e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00877281 r_work= 0.1077 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8051 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.12282e-05 r_work= 0.0050 |
| B(11,22,33,12,13,23)= 5.2974 6.5835 8.2016 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.694 |
| mean alpha: 0.9984 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.12282e-05 r_work= 0.0050 |
| B(11,22,33,12,13,23)= 5.2974 6.5835 8.2016 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.694 |
| mean alpha: 0.9984 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.45965e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.2289 0.2566 0.7610 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00768739 r_work= 0.0997 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8172 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.25287e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.25287e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.11767e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0158767 r_work= 0.1321 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7524 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.38572e-05 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.9953 8.4037 9.3137 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904 |
| mean alpha: 0.9990 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.38572e-05 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.9953 8.4037 9.3137 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904 |
| mean alpha: 0.9990 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.59671e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.1639 0.1234 0.5310 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.014963 r_work= 0.1275 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7594 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.65352e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.65352e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.65352e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0098938 r_work= 0.1051 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7927 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.53715e-05 r_work= 0.0046 |
| B(11,22,33,12,13,23)= 5.9073 6.2198 8.6697 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932 |
| mean alpha: 0.9998 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.53715e-05 r_work= 0.0046 |
| B(11,22,33,12,13,23)= 5.9073 6.2198 8.6697 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932 |
| mean alpha: 0.9998 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.13087e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 -0.5259 0.1813 0.6015 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00946768 r_work= 0.1029 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7956 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.48252e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.48252e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.21648e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 -0.0000 -0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00929551 r_work= 0.0994 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8218 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.02531e-05 r_work= 0.0063 |
| B(11,22,33,12,13,23)= 5.6603 5.6603 7.2896 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203 |
| mean alpha: 1.0011 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.02531e-05 r_work= 0.0063 |
| B(11,22,33,12,13,23)= 5.6603 5.6603 7.2896 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203 |
| mean alpha: 1.0011 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.40801e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.9391 7.6049 7.1274 -1.4817 0.4860 -0.2503 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0107581 r_work= 0.1105 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8039 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 6.43289e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 6.43289e-34 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.01838e-36 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0149328 r_work= 0.1368 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7669 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.01931e-06 r_work= 0.0029 |
| B(11,22,33,12,13,23)= 8.4648 8.4648 8.5608 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.01931e-06 r_work= 0.0029 |
| B(11,22,33,12,13,23)= 8.4648 8.4648 8.5608 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.93039e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.4788 8.4142 8.7917 0.2418 0.0353 -0.8204 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0151409 r_work= 0.1378 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7654 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0107744 r_work= 0.1193 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7860 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.62492e-05 r_work= 0.0088 |
| B(11,22,33,12,13,23)= 8.1102 8.1102 6.6422 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621 |
| mean alpha: 0.9983 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 7.62492e-05 r_work= 0.0088 |
| B(11,22,33,12,13,23)= 8.1102 8.1102 6.6422 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621 |
| mean alpha: 0.9983 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 4.90767e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.4034 9.0210 6.6581 1.0701 0.0484 0.0416 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00927976 r_work= 0.1092 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8007 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.74068e-35 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.74068e-35 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.74068e-35 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0103689 r_work= 0.1074 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7982 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000112948 r_work= 0.0112 |
| B(11,22,33,12,13,23)= 5.9989 5.9989 8.8187 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.939 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000112948 r_work= 0.0112 |
| B(11,22,33,12,13,23)= 5.9989 5.9989 8.8187 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.939 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.87599e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.8529 7.6654 8.8904 -1.3320 -0.7881 -0.1526 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0123472 r_work= 0.1196 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7775 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.63745e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.63745e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 2.63745e-31 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0106376 r_work= 0.1129 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8088 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.71025e-07 r_work= 0.0004 |
| B(11,22,33,12,13,23)= 6.9485 6.9485 6.9485 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.948 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.71025e-07 r_work= 0.0004 |
| B(11,22,33,12,13,23)= 6.9485 6.9485 6.9485 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.948 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.56154e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.9244 6.9246 6.9212 -0.1257 0.1063 0.0601 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0105669 r_work= 0.1125 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8094 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00648567 r_work= 0.0902 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8401 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.36741e-06 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 5.4786 5.4786 5.4786 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.479 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 1.36741e-06 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 5.4786 5.4786 5.4786 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.479 |
| mean alpha: 1.0001 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.27128e-30 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 6.0054 5.5042 5.3567 0.0212 0.0060 -0.0449 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.00681142 r_work= 0.0926 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.8363 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.65168e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.65168e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 8.44144e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0156975 r_work= 0.1360 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7614 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.4295e-06 r_work= 0.0020 |
| B(11,22,33,12,13,23)= 8.6643 8.6643 8.6643 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.664 |
| mean alpha: 0.9995 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 5.4295e-06 r_work= 0.0020 |
| B(11,22,33,12,13,23)= 8.6643 8.6643 8.6643 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.664 |
| mean alpha: 0.9995 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.24844e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 9.0761 8.3930 7.8696 -0.3029 0.2675 0.5716 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0149699 r_work= 0.1323 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.7668 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.91792e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 9.91792e-32 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.51323e-33 r_work= 0.0000 |
| B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 -0.0000 -0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: uaniso constr.: u+s,u,s: 278.93 245.85 33.08 micro-seconds/tick: 4.735
OK: scale_from_ls(): u+s,u,s: 278.93 245.85 33.08 micro-seconds/tick: 4.735
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solve
nt/tst_bulk_solvent_and_scaling_ml.py
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9906 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol= 65.00 target_w = 0.0460826 r_work= 0.1818 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0105 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol= 63.00 target_w = 0.0460741 r_work= 0.1816 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0103 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol= 63.00 target_w = 3.03224e-05 r_work= 0.0033 |
| B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023 |
| mean alpha: 1.0010 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.34 b_sol= 63.00 target_w = 3.03224e-05 r_work= 0.0033 |
| B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023 |
| mean alpha: 1.0010 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 1.69212e-07 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023 |
| mean alpha: 0.9994 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 9.36613e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 9.36613e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.48367e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.21602e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 11: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 12: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 13: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 14: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 15: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 16: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 17: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 18: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 19: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 20: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML min.&grid s.: u+s,u,s: 11.12 9.65 1.47 micro-seconds/tick: 6.402
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9906 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol= 63.00 target_w = 0.0460741 r_work= 0.1816 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0103 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol= 63.00 target_w = 3.03224e-05 r_work= 0.0033 |
| B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023 |
| mean alpha: 1.0010 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 1.69212e-07 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023 |
| mean alpha: 0.9994 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.98 target_w = 9.36613e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.48367e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.21602e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML minimization: u+s,u,s: 12.23 10.68 1.55 micro-seconds/tick: 6.462
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9906 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19939e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML fix_ksolbsol: u+s,u,s: 13.53 11.88 1.65 micro-seconds/tick: 6.553
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.046108 r_work= 0.1816 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0096 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19939e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML fix_ksolbsol: u+s,u,s: 14.85 13.08 1.77 micro-seconds/tick: 6.638
OK: ML fix_all 1: u+s,u,s: 14.87 13.10 1.77 micro-seconds/tick: 6.623
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9906 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML fix_all 2: u+s,u,s: 14.90 13.13 1.77 micro-seconds/tick: 6.608
OK: ML fix_all 3: u+s,u,s: 14.92 13.15 1.77 micro-seconds/tick: 6.593
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.2283e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.2283e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.2274e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML fix_all 4: u+s,u,s: 17.55 15.40 2.15 micro-seconds/tick: 6.305
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.046108 r_work= 0.1816 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0096 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.19939e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_7: u+s,u,s: 18.85 16.60 2.25 micro-seconds/tick: 6.378
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0429179 r_work= 0.1773 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0109 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 3.89828e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 3.9997 5.0004 -9.0002 -0.0000 12.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_8: u+s,u,s: 19.05 16.78 2.27 micro-seconds/tick: 6.376
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0232684 r_work= 0.0765 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9819 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 5.96387e-06 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 4.2274e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_9: u+s,u,s: 21.62 18.95 2.67 micro-seconds/tick: 6.131
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0257632 r_work= 0.0809 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9810 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol= 65.00 target_w = 7.19632e-05 r_work= 0.0042 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0007 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 3.79203e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: exercise_10: u+s,u,s: 23.12 20.22 2.90 micro-seconds/tick: 6.020
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.0722999 r_work= 0.1659 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 0.9774 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.50 b_sol= 25.00 target_w = 0.00737664 r_work= 0.0757 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0033 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 20.47 target_w = 0.00728545 r_work= 0.0745 |
| B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000 |
| mean alpha: 1.0015 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 20.47 target_w = 9.03958e-06 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 20.47 target_w = 9.03958e-06 r_work= 0.0028 |
| B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.96 target_w = 3.36797e-07 r_work= 0.0005 |
| B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9991 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.96 target_w = 1.70376e-08 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.96 target_w = 1.70376e-08 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 4.38786e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.90412e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0003 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.90412e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0003 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88782e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9997 4.0003 -6.0003 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: closest to real: u+s,u,s: 31.90 27.78 4.12 micro-seconds/tick: 5.793
OK: scale_from_ml(): u+s,u,s: 31.90 27.78 4.12 micro-seconds/tick: 5.793
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/alignment.
py
D
A A A T T
0.0 0.0 0.0 0.0 0.0 0.0
A 0.0 -4.0 -5.0 -6.0 -7.0 -8.0
A 0.0 -1.0 -3.0 -4.0 -5.0 -6.0
A 0.0 -2.0 0.0 -2.0 -3.0 -4.0
G 0.0 -3.0 -1.0 1.0 -1.0 -2.0
G 0.0 -4.0 -2.0 0.0 1.0 -1.0
T 0.0 -5.0 -3.0 -1.0 0.0 1.0
T 0.0 -6.0 -4.0 -2.0 -1.0 0.0
I
A A A T T
0.0 0.0 0.0 0.0 0.0 0.0
A 0.0 -4.0 -1.0 -2.0 -3.0 -4.0
A 0.0 -5.0 -3.0 0.0 -1.0 -2.0
A 0.0 -6.0 -4.0 -2.0 1.0 0.0
G 0.0 -7.0 -5.0 -3.0 -1.0 1.0
G 0.0 -8.0 -6.0 -4.0 -2.0 -1.0
T 0.0 -9.0 -7.0 -5.0 -3.0 -1.0
T 0.0 -10.0 -8.0 -6.0 -4.0 -2.0
M
A A A T T
0.0 -2.0 -3.0 -4.0 -5.0 -6.0
A -2.0 1.0 -1.0 -2.0 -3.0 -4.0
A -3.0 -1.0 2.0 0.0 -1.0 -2.0
A -4.0 -2.0 0.0 3.0 1.0 0.0
G -5.0 -3.0 -1.0 1.0 3.0 1.0
G -6.0 -4.0 -2.0 0.0 1.0 3.0
T -7.0 -5.0 -3.0 -1.0 1.0 2.0
T -8.0 -6.0 -4.0 -2.0 0.0 2.0
E
A A A T T
0.0 0.0 0.0 0.0 0.0 0.0
A 0.0 0.0 -1.0 -1.0 -1.0 -1.0
A 0.0 1.0 0.0 -1.0 -1.0 -1.0
A 0.0 1.0 1.0 0.0 -1.0 -1.0
G 0.0 1.0 1.0 1.0 0.0 -1.0
G 0.0 1.0 1.0 1.0 1.0 0.0
T 0.0 1.0 1.0 1.0 0.0 0.0
T 0.0 1.0 1.0 1.0 0.0 0.0
score=2.0
mmmddmm
AAAGGTT
||| ||
AAA--TT
1rra vs. 1bli; GLOBAL allignment; mdm78
score=1773.0
mmmmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmmdmmmmmdmmmmmmmmmmmmmmm
mmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmmiiii
AESSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNGRNNCHKSSSTLR
ITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV----
**| | || |* ***** ||* *|*|*|*| **|| *|||*|* ***||| *** * |*| * | |***
*| |*| |*| | |*| *|** *****||* | *|||*| |*
DNSRYTHFLTQHYDAKPQGRDDR-YCESIMRRRGLT-SPCKDINTFIHGNKRSIKAIC-ENKNG-NPHRENLRISKSSFQ
VTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSIFRRP
1rra vs. 1bli; LOCAL allignment; mdm78
score=2009.0
mmmmmmmmmmmmmmmmdmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmmdmmmmmdmmmmmmmmmmmmmmmmmmmmmm
mmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmm
FKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNGRNNCHKSSSTLRITDCRLK
GSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV
| || |* ***** ||* *|*|*|*| **|| *|||*|* ***||| *** * |*| * | |****| |*|
|*| | |*| *|** *****||* | *|||*| |*
FLTQHYDAKPQGRDDR-YCESIMRRRGLT-SPCKDINTFIHGNKRSIKAIC-ENKNG-NPHRENLRISKSSFQVTTCKLH
GGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSI
1rra vs. 1bli; GLOBAL allignment; blosum50
score=267.0
mmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmddddmmmiiimmmmmmmmm
mmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmmiiii
AESSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNG---RNNCHKSSS
TLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV----
| | || | * | || *|*|*|*| || *|||*| **||| * ||| | | | |
****| |*| | | *| | | | *****||* | *|||*| |*
DNSRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKRSIKAIC-EN----KNGNPHRENLRISKS
SFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSIFRRP
1rra vs. 1bli; LOCAL allignment; blosum50
score=287.0
mmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmddddmmmiiimmmmmmmmmmm
mmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmm
SSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNG---RNNCHKSSSTL
RITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV
| | || | * | || *|*|*|*| || *|||*| **||| * ||| | | | |**
**| |*| | | *| | | | *****||* | *|||*| |*
SRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKRSIKAIC-EN----KNGNPHRENLRISKSSF
QVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSI
pretty_print is pretty pretty
12345678901234567890123456789012345678901234567890
1rra SSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLE
| | || | * | || *|*|*|*| || *|||*|
1bli SRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKR
1rra DVQAICSQGQVTCKNG---RNNCHKSSSTLRITDCRLKGSSKYPNCDYTT
**||| * ||| | | | |****| |*| | | *| | |
1bli SIKAIC-EN----KNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRA
1rra TDSQKHIIIACDGNPYVPVHFDASV
| *****||* | *|||*| |*
1bli TAGFRNVVVACE-NG-LPVHLDQSI
OK
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/invariant_
domain.py
OK
endif
endif
libtbx.show_date_and_time -v
Date 2007-05-29 Time 20:51:40 PDT -0700 Seconds since the Epoch 1180497100.57