date
Wed Jul 5 22:41:57 PDT 2006
cat /etc/redhat-release
Red Hat Linux release 7.3 (Valhalla)
gcc -v | & tail -1
gcc version 2.96 20000731 (Red Hat Linux 7.3 2.96-113)
$BUILD_PYTHON_EXE -V
Python 2.4.3
libtbx.show_date_and_time -v
Date 2006-07-05 Time 22:41:58 PDT -0700 Seconds since the Epoch 1152164518.31
libtbx.show_host_and_user
HOST = taipan.lbl.gov
HOSTTYPE = i386-linux
USER = rwgk
boost.show_platform_info
__FILE__ = /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/meta_ext.c
pp
__DATE__ = Jul 3 2006
__TIME__ = 17:51:58
__i386__
__linux
__GNUC__ = 2
__GNUC_MINOR__ = 96
__GNUC_PATCHLEVEL__ = 0
__VERSION__ = 2.96 20000731 (Red Hat Linux 7.3 2.96-113)
PY_VERSION = 2.4.3
PYTHON_API_VERSION = 1012
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) = 12
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/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/introsp
ection.py
Virtual memory size: 3,526,656
Resident set size: 2,220,032
Stack size: 53,248
Memory total: 525,316,096
Memory free: 94,519,296
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_uti
ls.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/str_uti
ls.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/table_u
tils.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/ts
t_tokenizer.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/ts
t.py
OK
libtbx.python $BOOST_ADAPTBX_DIST/run_tests.py
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rat
ional.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rat
ional_truediv.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_opt
ional.py
OK
libtbx.python $SCITBX_DIST/run_tests.py
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_1
Total OK: 435
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_2
Total OK: 268
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_3
Total OK: 164
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_4
Total OK: 0
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_5
Total OK: 23
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_vec3
Total OK: 59
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat3
Total OK: 82
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_sym_mat3
Total OK: 71
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat_ref
Total OK: 60
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_accessors
Total OK: 1721
/net/taipan/scratch1/rwgk/auto_build/build/scitbx/serialization/tst_base_256
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx
/stl/tst_map.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx
/stl/tst_set.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx
/stl/tst_vector.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/array_family/b
oost_python/regression_test.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/array_family/b
oost_python/tst_flex.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/array_family/b
oost_python/tst_shared.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/array_family/b
oost_python/tst_integer_offsets_vs_pointers.py
data_size = 1000 n_repeats = 30000
use_pointers = False
use_iterators = 0 time = 1.08 s overhead = 0.00 s (d[p[i]] -2.72849e-08)
use_iterators = 1 time = 1.09 s overhead = 0.00 s (d[*p++] -2.72849e-08)
use_pointers = True
use_iterators = 0 time = 1.09 s overhead = 0.00 s (*dp[i] -2.72849e-08)
use_iterators = 1 time = 1.11 s overhead = 0.00 s (**dpi++ -2.72849e-08)
use_iterators = 2 time = 1.12 s overhead = 0.00 s (**dpp++ -2.72849e-08)
data_size = 10000 n_repeats = 3000
use_pointers = False
use_iterators = 0 time = 1.12 s overhead = 0.00 s (d[p[i]] -3.81988e-08)
use_iterators = 1 time = 1.11 s overhead = 0.00 s (d[*p++] -3.81988e-08)
use_pointers = True
use_iterators = 0 time = 1.11 s overhead = 0.00 s (*dp[i] -3.81988e-08)
use_iterators = 1 time = 1.10 s overhead = 0.00 s (**dpi++ -3.81988e-08)
use_iterators = 2 time = 1.10 s overhead = 0.00 s (**dpp++ -3.81988e-08)
data_size = 100000 n_repeats = 300
use_pointers = False
use_iterators = 0 time = 2.88 s overhead = 0.00 s (d[p[i]] 1.17866e-07)
use_iterators = 1 time = 2.86 s overhead = 0.00 s (d[*p++] 1.17866e-07)
use_pointers = True
use_iterators = 0 time = 2.85 s overhead = 0.00 s (*dp[i] 1.17866e-07)
use_iterators = 1 time = 2.85 s overhead = 0.00 s (**dpi++ 1.17866e-07)
use_iterators = 2 time = 2.85 s overhead = 0.00 s (**dpp++ 1.17866e-07)
data_size = 1000000 n_repeats = 30
use_pointers = False
use_iterators = 0 time = 3.77 s overhead = 0.03 s (d[p[i]] 6.98682e-08)
use_iterators = 1 time = 3.75 s overhead = 0.03 s (d[*p++] 6.98682e-08)
use_pointers = True
use_iterators = 0 time = 3.75 s overhead = 0.03 s (*dp[i] 6.98682e-08)
use_iterators = 1 time = 3.75 s overhead = 0.03 s (**dpi++ 6.98682e-08)
use_iterators = 2 time = 3.75 s overhead = 0.03 s (**dpp++ 6.98682e-08)
data_size = 10000000 n_repeats = 3
use_pointers = False
use_iterators = 0 time = 4.89 s overhead = 0.19 s (d[p[i]] 1.40757e-06)
use_iterators = 1 time = 4.89 s overhead = 0.17 s (d[*p++] 1.40757e-06)
use_pointers = True
use_iterators = 0 time = 4.90 s overhead = 0.17 s (*dp[i] 1.40757e-06)
use_iterators = 1 time = 4.89 s overhead = 0.17 s (**dpi++ 1.40757e-06)
use_iterators = 2 time = 4.89 s overhead = 0.17 s (**dpp++ 1.40757e-06)
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/matrix.
py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_
utils/misc.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_
utils/math_utils.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_
utils/tst_random_transform.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_
utils/tst_graph.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyt
hon/tst_math.py
time_eigensystem_real_symmetric: 13.414 micro seconds
Testing compatibility of cmath_lgamma and slatec_dlngam... OK
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyt
hon/tst_r3_rotation.py
u+s,u,s: 12.60 12.55 0.05 micro-seconds/tick: 1.875
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyt
hon/tst_resample.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyt
hon/tst_line_search.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyt
hon/tst_gaussian.py
u+s,u,s: 84.39 84.28 0.11 micro-seconds/tick: 3.580
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_pyt
hon/tst_quadrature.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/ts
t_superpose.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/si
eve_of_eratosthenes.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx
/minpack/tst.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/lbfgs/boost_py
thon/tst_lbfgs.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/lbfgsb/boost_p
ython/tst_lbfgsb.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/fftpack/boost_
python/tst_fftpack.py
u+s,u,s: 6.68 6.63 0.05
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/example
s/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/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/example
s/lbfgs_recipe.py
refinery
compute_functional_and_gradients
callback_after_step
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/example
s/lbfgs_linear_least_squares_fit.py
fit.slope: -3.14205513541
fit.y_intercept: 1.78743051809
x_obs y_obs y_calc diff
1.00 -1.34 -1.35 0.01
2.00 -4.51 -4.50 -0.01
3.00 -7.66 -7.64 -0.02
4.00 -10.78 -10.78 -0.00
5.00 -13.92 -13.92 0.01
6.00 -17.06 -17.06 0.00
7.00 -20.17 -20.21 0.04
8.00 -23.38 -23.35 -0.03
9.00 -26.47 -26.49 0.02
10.00 -29.65 -29.63 -0.02
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/example
s/chebyshev_lsq_example.py
Trying to determine the best number of terms
via cross validation techniques
Fitting with 15 terms
Least Squares residual: 1.656400
R2-value : 0.004774
Maximum deviation between fitted and error free data:
0.213
Mean deviation between fitted and error free data:
0.052
Maximum deviation between fitted and observed data:
0.289
Mean deviation between fitted and observed data:
0.109
Showing 10 points
x y_obs y_ideal y_fit
0.010 1.342 1.195 1.366
0.099 2.146 2.061 2.039
0.188 0.675 0.814 0.780
0.277 0.340 0.448 0.391
0.366 2.024 2.025 2.039
0.455 2.513 2.322 2.338
0.545 1.142 0.980 0.975
0.634 1.395 1.301 1.216
0.723 3.104 2.931 2.893
0.812 2.421 2.646 2.603
Preparing output for loggraph in a file called
chebyshev.loggraph
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/example
s/immoptibox_ports.py
Skipping: exercise_lbfgsb() with meyer_function
u+s,u,s: 82.66 82.59 0.07 micro-seconds/tick: 4.161
libtbx.python $CCTBX_DIST/run_tests.py --Quick
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/math/boost_pyth
on/tst_math.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/array_family/bo
ost_python/tst_flex.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/uctbx/boost_pyt
hon/tst_uctbx.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_pyt
hon/tst_sgtbx.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_pyt
hon/tst_N_fold_rot.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/c
rystal/tst_ext.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/adptbx/boost_py
thon/tst_adptbx.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/miller/boost_py
thon/tst_miller.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyt
hon/tst_xray_scattering.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyt
hon/tst_henke.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyt
hon/tst_icsd_radii.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyt
hon/tst_neutron.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyt
hon/tst_sasaki.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyt
hon/tst_tiny_pse.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_pyt
hon/tst_wavelengths.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_pyth
on/tst_xray.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/maptbx/boost_py
thon/tst_maptbx.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/dmtbx/boost_pyt
hon/tst_dmtbx.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/translation_sea
rch/boost_python/tst_translation_search.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/g
eometry_restraints/tst_ext.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/a
dp_restraints/tst_ext.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_krivy_gruber.py --Quick
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_sgtbx.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_sgtbx_denominators.py P31
P 31
u+s,u,s: 0.89 0.80 0.09 micro-seconds/tick: 3.556
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_sgtbx_subgroups.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/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: 56.25 56.19 0.06 micro-seconds/tick: 6.791
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_adp_constraints.py P3
P 3
u+s,u,s: 1.67 1.57 0.10 micro-seconds/tick: 5.384
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_sgtbx_site_constraints.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_reflection_statistics.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_sgtbx_harker.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/sym
bol_confidence.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/bra
vais_types.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_miller_lookup_utils.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_crystal.py I41/acd
I 41/a c d :2
u+s,u,s: 1.29 1.19 0.10 micro-seconds/tick: 4.079
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_direct_space_asu.py I41/acd
I 41/a c d :2
u+s,u,s: 15.92 15.80 0.12 micro-seconds/tick: 2.180
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_pair_asu_table.py
u+s,u,s: 24.74 24.61 0.13 micro-seconds/tick: 5.960
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_crystal_asu_clusters.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_coordination_sequences.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_crystal_close_packing.py R-3mr
time groel_sampling: 8.38 seconds
R -3 m :R
u+s,u,s: 11.78 11.64 0.14 micro-seconds/tick: 4.319
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_xray.py I41/acd
I 41/a c d :2
u+s,u,s: 29.95 29.80 0.15 micro-seconds/tick: 14.867
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_miller.py P31
P 31
u+s,u,s: 4.60 4.46 0.14 micro-seconds/tick: 8.379
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_reciprocal_space_asu.py P312
P 3 1 2
u+s,u,s: 1.59 1.49 0.10 micro-seconds/tick: 5.113
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_triplet_generator.py P41
P 41
u+s,u,s: 1.74 1.62 0.12 micro-seconds/tick: 6.322
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_emma.py P31
P 31
u+s,u,s: 6.02 5.87 0.15 micro-seconds/tick: 2.218
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_find_centre_of_inversion.py P31
P 31
u+s,u,s: 1.88 1.76 0.12 micro-seconds/tick: 5.141
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_expand_to_p1.py P31
P 31
u+s,u,s: 1.73 1.60 0.13 micro-seconds/tick: 5.944
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_change_basis.py P31
P 31
u+s,u,s: 2.04 1.88 0.16 micro-seconds/tick: 4.810
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_wilson_plot.py P31
P 31
u+s,u,s: 2.30 2.18 0.12 micro-seconds/tick: 6.785
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_xray_derivatives.py P31
P 31
u+s,u,s: 9.58 9.46 0.12 micro-seconds/tick: 10.343
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_xray_fast_gradients.py P31
P 31
u+s,u,s: 11.36 11.09 0.27 micro-seconds/tick: 33.661
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_xray_minimization.py P31
P 31
u+s,u,s: 50.30 50.19 0.11 micro-seconds/tick: 18.198
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/maptbx/ts
t_real_space_refinement.py
u+s,u,s: 26.81 26.69 0.12 micro-seconds/tick: 34.973
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_maptbx_structure_factors.py P31
P 31
u+s,u,s: 2.12 1.98 0.14 micro-seconds/tick: 5.692
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_miller_merge_equivalents.py P31
P 31
u+s,u,s: 1.87 1.74 0.13 micro-seconds/tick: 5.294
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_miller_fft_map.py P31
P 31
u+s,u,s: 3.93 3.78 0.15 micro-seconds/tick: 2.754
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_sampled_model_density.py P31
P 31
u+s,u,s: 8.35 8.16 0.19 micro-seconds/tick: 2.665
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_fast_nv1995.py F222
F 2 2 2
u+s,u,s: 2.76 2.64 0.12 micro-seconds/tick: 6.950
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_geometry_restraints.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_geometry_restraints_lbfgs.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_geometry_restraints_2.py
u+s,u,s: 6.14 5.93 0.21 micro-seconds/tick: 2.815
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developme
nt/make_cns_input.py P31
P 31
u+s,u,s: 1.69 1.57 0.12 micro-seconds/tick: 6.186
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developme
nt/tst_cns_epsilon.py P31
CNS not available.
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developme
nt/tst_cns_hl.py P31
CNS not available.
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/developme
nt/run_shelx.py P31
sh: shelxl: command not found
SHELX not available.
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_pointgroup_tools.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/sub
_lattice_tools.py
u+s,u,s: 1.92 1.85 0.07 micro-seconds/tick: 7.433
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regressio
n/tst_find_best_cell.py
OK
libtbx.python $CCTBX_DIST/run_examples.py --Quick
/net/taipan/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/taipan/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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
getting_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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
analyze_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: (0.16666666666666669, 0.16666666666666669, 0.19, 0.08333333333333
3343, 0.0, 0.0)
Eigenvectors and values:
v=(0.00000 -0.00000 1.00000) lambda=0.1900
v=(0.85089 -0.52534 -0.00000) lambda=0.1667
v=(0.52534 0.85089 0.00000) lambda=0.1667
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
g_exp_i_partial_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
tst_exp_i_alpha_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
tst_g_exp_i_alpha_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
tst_structure_factor_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
tst_structure_factor_derivatives_2.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
tst_structure_factor_derivatives_3.py P31
P 31
u+s,u,s: 39.57 39.45 0.12 micro-seconds/tick: 0.872
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
tst_structure_factor_derivatives_4.py --tag=internal
P 1
strudat tag: EDI
u+s,u,s: 28.49 28.35 0.14 micro-seconds/tick: 0.888
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
structure_factor_calculus/site_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
structure_factor_calculus/u_star_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
structure_factor_calculus/sites_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
structure_factor_calculus/sites_least_squares_derivatives.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
all_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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
tst_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
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: 1.69 1.56 0.13 micro-seconds/tick: 6.266
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
map_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, 2.554
fudge factor, phase difference, map skewness: 0.10, 8.52, 2.448
fudge factor, phase difference, map skewness: 0.20, 17.82, 2.084
fudge factor, phase difference, map skewness: 0.30, 26.49, 1.666
fudge factor, phase difference, map skewness: 0.40, 36.43, 0.9761
fudge factor, phase difference, map skewness: 0.50, 46.90, 0.6906
fudge factor, phase difference, map skewness: 0.60, 56.07, 0.3286
fudge factor, phase difference, map skewness: 0.70, 62.03, 0.1353
fudge factor, phase difference, map skewness: 0.80, 72.12, -0.01166
fudge factor, phase difference, map skewness: 0.90, 79.13, 0.01184
fudge factor, phase difference, map skewness: 1.00, 95.91, -0.1931
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, 2.411
fudge factor, phase difference, map skewness: 0.10, 8.75, 2.245
fudge factor, phase difference, map skewness: 0.20, 17.62, 1.84
fudge factor, phase difference, map skewness: 0.30, 25.86, 1.555
fudge factor, phase difference, map skewness: 0.40, 32.49, 1.103
fudge factor, phase difference, map skewness: 0.50, 48.19, 0.3793
fudge factor, phase difference, map skewness: 0.60, 59.67, 0.05046
fudge factor, phase difference, map skewness: 0.70, 69.37, 0.02026
fudge factor, phase difference, map skewness: 0.80, 68.42, -0.1043
fudge factor, phase difference, map skewness: 0.90, 83.71, -0.08676
fudge factor, phase difference, map skewness: 1.00, 90.03, 0.03135
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, 2.599
fudge factor, phase difference, map skewness: 0.10, 11.36, 2.083
fudge factor, phase difference, map skewness: 0.20, 19.11, 1.842
fudge factor, phase difference, map skewness: 0.30, 27.58, 1.514
fudge factor, phase difference, map skewness: 0.40, 33.98, 1.029
fudge factor, phase difference, map skewness: 0.50, 42.79, 0.615
fudge factor, phase difference, map skewness: 0.60, 48.68, 0.4019
fudge factor, phase difference, map skewness: 0.70, 61.65, 0.1059
fudge factor, phase difference, map skewness: 0.80, 69.62, 0.09537
fudge factor, phase difference, map skewness: 0.90, 86.62, 0.02431
fudge factor, phase difference, map skewness: 1.00, 91.60, 0.01178
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, 2.814
fudge factor, phase difference, map skewness: 0.10, 9.92, 2.551
fudge factor, phase difference, map skewness: 0.20, 19.47, 2.013
fudge factor, phase difference, map skewness: 0.30, 27.50, 1.412
fudge factor, phase difference, map skewness: 0.40, 35.21, 1.275
fudge factor, phase difference, map skewness: 0.50, 45.27, 0.5969
fudge factor, phase difference, map skewness: 0.60, 50.31, 0.3663
fudge factor, phase difference, map skewness: 0.70, 67.71, 0.1592
fudge factor, phase difference, map skewness: 0.80, 75.80, -0.0775
fudge factor, phase difference, map skewness: 0.90, 84.21, 0.007836
fudge factor, phase difference, map skewness: 1.00, 86.01, 0.004619
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, 3.128
fudge factor, phase difference, map skewness: 0.10, 9.41, 2.615
fudge factor, phase difference, map skewness: 0.20, 20.95, 2.018
fudge factor, phase difference, map skewness: 0.30, 23.66, 1.496
fudge factor, phase difference, map skewness: 0.40, 33.64, 1.156
fudge factor, phase difference, map skewness: 0.50, 46.18, 0.4336
fudge factor, phase difference, map skewness: 0.60, 46.88, 0.5303
fudge factor, phase difference, map skewness: 0.70, 55.49, 0.3719
fudge factor, phase difference, map skewness: 0.80, 74.24, 0.01868
fudge factor, phase difference, map skewness: 0.90, 79.10, -0.1591
fudge factor, phase difference, map skewness: 1.00, 83.81, 0.09114
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
site_symmetry_table.py
0,0,0
1/2,1/2,1/2
x,y,z
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
site_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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
adp_symmetry_constraints.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
unit_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: 2.44424
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: 0.0748069
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: 0.0586707
LBFGS step
functional: 0.000998979 gradient norm: 0.066586
LBFGS step
functional: 0.00289856 gradient norm: 0.873262
functional: 0.000926904 gradient norm: 0.164675
LBFGS step
functional: 0.000721103 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: 0.000437224 gradient norm: 0.0606773
functional: 0.00040312 gradient norm: 0.0132962
LBFGS step
functional: 0.000400413 gradient norm: 0.00486465
LBFGS step
functional: 0.000400027 gradient norm: 0.00909812
LBFGS step
functional: 0.000399624 gradient norm: 0.00699387
LBFGS step
functional: 0.000398287 gradient norm: 0.00462517
LBFGS step
functional: 0.000395684 gradient norm: 0.00493152
LBFGS step
functional: 0.000391549 gradient norm: 0.00839492
LBFGS step
functional: 0.000397073 gradient norm: 0.0313132
functional: 0.000389325 gradient norm: 0.00955153
LBFGS step
functional: 0.000387577 gradient norm: 0.0299193
LBFGS step
functional: 0.000384514 gradient norm: 0.00250465
LBFGS step
functional: 0.000384214 gradient norm: 0.00179247
LBFGS step
functional: 0.000384067 gradient norm: 0.00168089
LBFGS step
functional: 0.000383912 gradient norm: 0.00139484
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: 0.67 0.61 0.06 micro-seconds/tick: 18.551
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
miller_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) 0.164790311477
asu a: (1, 2, 3) 0.836117766524
asu a: (2, 3, 4) 0.355264093124
asu a: (3, 4, 5) 0.77755341915
asu a: (4, 5, 6) 0.836726312832
asu b: (5, 6, 7) 0.17451538444
asu b: (0, 1, 2) 0.402629372212
asu b: (3, 4, 5) 0.301766854725
asu b: (1, 2, 3) 0.908006511164
asu b: (4, 5, 6) 0.602754364517
common a: (0, 1, 2) 0.164790311477
common a: (3, 4, 5) 0.77755341915
common a: (1, 2, 3) 0.836117766524
common a: (4, 5, 6) 0.836726312832
common b: (0, 1, 2) 0.402629372212
common b: (3, 4, 5) 0.301766854725
common b: (1, 2, 3) 0.908006511164
common b: (4, 5, 6) 0.602754364517
lone a: (2, 3, 4) 0.355264093124
lone b: (5, 6, 7) 0.17451538444
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
change_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
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
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
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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
steve_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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
cr2o3_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
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
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
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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
cr2o3_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
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
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
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 ( 0.0558, 0.7500, 0.4442)
O1: 1.9654 ( 0.4442, 0.0558, 0.7500)
O1: 1.9654 ( 0.7500, 0.4442, 0.0558)
O1: 2.0157 ( 0.5558, -0.0558, 0.2500)
O1: 2.0157 ( 0.2500, 0.5558, -0.0558)
O1: 2.0157 ( -0.0558, 0.2500, 0.5558)
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 ( -0.0558, -0.7500, -0.4442)
O1: 1.9654 ( -0.4442, -0.0558, -0.7500)
O1: 1.9654 ( -0.7500, -0.4442, -0.0558)
O1: 2.0157 ( -0.5558, 0.0558, -0.2500)
O1: 2.0157 ( -0.2500, -0.5558, 0.0558)
O1: 2.0157 ( 0.0558, -0.2500, -0.5558)
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 ( 0.8476, -0.1524, -0.1524)
Cr1: 1.9654 ( 0.6524, -0.3476, 0.6524)
Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476)
Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524)
O1 pair count: 4 << 0.2500, 0.5558, -0.0558>>
Cr1: 1.9654 ( -0.1524, 0.8476, -0.1524)
Cr1: 1.9654 ( 0.6524, 0.6524, -0.3476)
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 ( 0.1524, 0.1524, 0.1524)
Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476)
O1 pair count: 4 << -0.5558, 0.0558, -0.2500>>
Cr1: 1.9654 ( -0.8476, 0.1524, 0.1524)
Cr1: 1.9654 ( -0.6524, 0.3476, -0.6524)
Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476)
Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524)
O1 pair count: 4 << -0.2500, -0.5558, 0.0558>>
Cr1: 1.9654 ( 0.1524, -0.8476, 0.1524)
Cr1: 1.9654 ( -0.6524, -0.6524, 0.3476)
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 ( -0.1524, -0.1524, -0.1524)
Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476)
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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
reduced_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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
lebedev_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/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/
le_page_1982_vs_lebedev_2005.py
OK
libtbx.python $CCTBX_DIST/cctbx/web/replay.py $BUILD_SRC/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/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_wildc
ard.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_simpl
e_parser.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phil.
py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_cryst
al_symmetry_from_any.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/kriber/ts
t_strudat.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/p
db/tst_ext.py
u+s,u,s: 2.97 2.80 0.17 micro-seconds/tick: 2.592
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_p
db.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/space
_group_symbols.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/tst_c
ns.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack
/tst_merge.py P31
P 31
u+s,u,s: 2.03 1.90 0.13 micro-seconds/tick: 3.383
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack
/no_merge_original_index.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/m
tz/tst_ext.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/extra
ct_from_symop_lib.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/tst.p
y P31
P 31
u+s,u,s: 3.09 2.94 0.15 micro-seconds/tick: 4.558
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_refle
ction_file_utils.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors
/tst_adsc.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors
/tst_debug_write.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/xplor/tst
_xplormap.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phase
s.py P31
Writing tmp.pdb
Writing: tmp.phs
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/regressio
n/tst_reflection_statistics.py Fdd2 P31m
F d d 2
P 3 1 m
u+s,u,s: 25.72 25.46 0.26 micro-seconds/tick: 16.723
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
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) 15.708493924
(1, 0, 1) 36.2626337008
(1, 0, 2) 7.77312576362
(1, 1, 0) 14.9039425672
(1, 1, 1) 0.975009858138
(2, 0, 0) 15.8407980479
(2, 0, 1) 13.6738859288
OK
libtbx.python $MMTBX_DIST/run_tests.py
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinemen
t/tst_rigid_body.py
|-----------------------------------------------------------------------------|
| |
| all [41.9-2.00] high resolution [6.0-2.00] low resolution [41.9-6.00] |
| r_work = 0.0000 r_work = 0.0000 r_work = 0.0152 |
| r_free = 0.0000 r_free = 0.0000 r_free = 0.0131 |
| |
| scale (work) = 1.0000 scale (free) = 1.0000 ksol = 0.00 Bsol = 0.00 |
| |
| 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 |
| |
| Target ls_wunit_k1: work = 0.000000E+00 free = 0.000000E+00 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| 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 0.0000E+00 0.0000E+00|
| 2: 2.8845 - 2.2896 1.00 2197 237 0.0000 0.0000 0.0000E+00 0.0000E+00|
| 3: 2.2896 - 2.0001 1.00 2153 247 0.0000 0.0000 0.0000E+00 0.0000E+00|
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|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 1.000 0.000 0.000 1.000 0.000 |
| 2: 2.8845 - 2.2896 2197 237 1.000 0.000 0.000 1.000 0.000 |
| 3: 2.2896 - 2.0001 2153 247 1.000 0.000 0.000 1.000 0.000 |
|alpha: min = 1.0000 max = 1.0000 mean = 1.0000 |
|beta: min = 0.0000 max = 0.0000 mean = 0.0000 |
|figures of merit: min = 1.0000 max = 1.0000 mean = 1.0000 |
|phase err.(work): min = 0.0000 max = 0.0000 mean = 0.0000 |
|phase err.(test): min = 0.0000 max = 0.0000 mean = 0.0000 |
|-----------------------------------------------------------------------------|
test 1:
High resolution cutoffs for mz-protocol: ['3.854', '2.000']
----------Refinement at resolution: 41.9 - 3.9----------
|-rigid body refinement: Euler angles xyz (macro cycle = 1; iterations = 17)--|
| resolution range: 41.944 - 3.855 (1010 reflections) convergence test = on |
| r_work = 0.010563 r_free = 0.009630 target = 0.000112 |
| rotation (deg.) translation (A) |
| group 1: 0.0000 0.0000 0.0000 -2.4990 -2.5001 -2.5004 |
|-----------------------------------------------------------------------------|
|-rigid body refinement: Euler angles xyz (macro cycle = 2; iterations = 7)---|
| resolution range: 41.944 - 3.855 (1010 reflections) convergence test = on |
| r_work = 0.010556 r_free = 0.009638 target = 0.000112 |
| rotation (deg.) translation (A) |
| group 1: 0.0000 0.0000 0.0000 -2.4990 -2.5001 -2.5004 |
|-----------------------------------------------------------------------------|
----------Refinement at resolution: 41.9 - 2.0----------
|-rigid body refinement: Euler angles xyz (macro cycle = 1; iterations = 6)---|
| resolution range: 41.944 - 2.000 (6650 reflections) convergence test = on |
| r_work = 0.000448 r_free = 0.000438 target = 0.000000 |
| rotation (deg.) translation (A) |
| group 1: 0.0000 0.0000 0.0000 -2.5000 -2.5000 -2.5000 |
|-----------------------------------------------------------------------------|
|-rigid body refinement: Euler angles xyz (macro cycle = 2; iterations = 22)--|
| resolution range: 41.944 - 2.000 (6650 reflections) convergence test = on |
| r_work = 0.000448 r_free = 0.000438 target = 0.000000 |
| rotation (deg.) translation (A) |
| group 1: 0.0000 0.0000 0.0000 -2.5000 -2.5000 -2.5000 |
|-----------------------------------------------------------------------------|
finite_differences_test:
|-----------------------------------------------------------------------------|
| |
| all [11.1-1.00] high resolution [6.0-1.00] low resolution [11.1-6.00] |
| r_work = 0.1137 r_work = 0.1192 r_work = 0.0451 |
| r_free = 0.1137 r_free = 0.1192 r_free = 0.0451 |
| |
| scale (work) = 0.9924 scale (free) = 0.9924 ksol = 0.00 Bsol = 0.00 |
| |
| 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 |
| |
| Target ls_wunit_k1: work = 7.568666E-03 free = 7.568666E-03 |
|-----------------------------------------------------------------------------|
u+s,u,s: 86.56 85.63 0.93 micro-seconds/tick: 9.505
libtbx.python /net/taipan/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|| 3.295|| 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| 1.032|| || |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|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|| 3.295|| 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| 1.032|| || |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|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|| 1770.938|| 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| 948.724|| || |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|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|| 3.295|| 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| 1.032|| || |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| Wilson B = None |
| |
| Reference model: | Current model: |
| min max mean | min max mean |
| 0.760 2.240 1.221 | 0.850 1.880 1.187 |
| number of B < 1.0: 12 | number of B < 1.0: 10 |
| number of B > 100.0: 0 | number of B > 100.0: 0 |
| |
| Number of anisotropically refinable ADP = 0 out of 33 total |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| Wilson B = None |
| |
| Reference model: | Current model: |
| min max mean | min max mean |
| 0.850 1.880 1.187 | 0.850 1.880 1.187 |
| number of B < 1.0: 10 | number of B < 1.0: 10 |
| number of B > 100.0: 0 | number of B > 100.0: 0 |
| |
| Number of anisotropically refinable ADP = 0 out of 33 total |
|-----------------------------------------------------------------------------|
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmode
l.py
P 1
P 4
C 1 2/c 1
u+s,u,s: 106.75 106.23 0.52 micro-seconds/tick: 13.063
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmode
l_fd.py
P 1
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P -1
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 1 2 1
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
C 1 2/c 1
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 2 2 2
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
I m m a
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 4
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 41
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
I 41/a c d :2
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 3
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 31
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 3 1 m
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
R -3 c :H
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 6
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 63/m m c
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
P 2 3
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
I a -3 d
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
ls_wunit_k1
ls_wunit_k2
ls_wunit_kunit
ls_wunit_k1_fixed
ls_wunit_k1ask3_fixed
ls_wexp_k1
ls_wexp_k2
ls_wexp_kunit
ls_wff_k1
ls_wff_k2
ls_wff_kunit
ls_wff_k1_fixed
ls_wff_k1ask3_fixed
lsm_k1
lsm_k2
lsm_kunit
lsm_k1_fixed
lsm_k1ask3_fixed
ml
u+s,u,s: 899.71 892.84 6.87 micro-seconds/tick: 25.202
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/ncs/tst_restrai
nts.py
u+s,u,s: 2.52 2.47 0.05 micro-seconds/tick: 3.910
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/tst_r
estraints.py
u+s,u,s: 10.93 10.76 0.17 micro-seconds/tick: 2.349
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/regressio
n/tst_adp_restraints.py
u+s,u,s: 4.02 3.85 0.17 micro-seconds/tick: 2.099
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/t
st_scaling.py
very_quick_erf*15000000 optimized=False: 31.34 s
very_quick_erf*15000000 optimized=True: 3.73 s
quick_ei0*5000000 optimized=False: 4.11 s
quick_ei0*5000000 optimized=True: 4.69 s
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_l
ibrary/tst_cif_types.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_l
ibrary/tst_motif.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_l
ibrary/tst_selection.py
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_l
ibrary/tst_tyr_from_gly_and_bnz.py
Monomer Library directory:
"/net/taipan/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: 0.05, per 1000 atoms: 4.17
Monomer Library directory:
"/net/taipan/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: 0.09, per 1000 atoms: 7.50
geo_tyr
Number of disulfides: simple=0, symmetry=0
Time building geometry restraints manager: 0.04 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 - 3.15: 4
3.15 - 3.53: 6
3.53 - 3.90: 8
3.90 - 4.28: 2
4.28 - 4.66: 9
Nonbonded interactions sorted by model distance:
atom i - atom j model vdw
" CD2 TYR 1 " - " CE1 TYR 1 " 2.772 2.533
" CD1 TYR 1 " - " CE2 TYR 1 " 2.773 2.533
" CG TYR 1 " - " CZ TYR 1 " 2.797 2.267
" C TYR 1 " - " CG TYR 1 " 2.865 2.267
" O TYR 1 " - " CG TYR 1 " 3.226 3.220
... (remaining 24 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: 4.15715
bond_residual_sum (n=12): 0.630997
nonbonded_residual_sum (n=29): 0.587045
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: 0.04 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 3.400
" CD2 BNZ 2 " - " CE1 BNZ 2 " 2.772 2.533
... (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: 15.6457
bond_residual_sum (n=11): 0.970446
nonbonded_residual_sum (n=33): 12.4201
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/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/hydrogens
/build_hydrogens.py
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/arg.pdb
Monomer Library directory:
"/net/taipan/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: 0.15, per 1000 atoms: 12.50
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/taipan/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: 0.12, per 1000 atoms: 5.00
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: 0.04 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 - 2.68: 27
2.68 - 3.20: 30
3.20 - 3.72: 34
3.72 - 4.24: 26
4.24 - 4.76: 31
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 143 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: 59.5404
bond_residual_sum (n=23): 43.5818
nonbonded_residual_sum (n=148): 0.401844
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: 59.5404
bond_residual_sum (n=23): 43.5818
nonbonded_residual_sum (n=148): 0.401844
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: 782.779
Energies after minimization:
target: 2.16128
bond_residual_sum (n=23): 0.0230452
nonbonded_residual_sum (n=148): 1.44523
angle_residual_sum (n=39): 0.534692
dihedral_residual_sum (n=8): 0.13943
chirality_residual_sum (n=1): 0.017907
planarity_residual_sum (n=2): 0.00097234
norm of gradients: 8.52594e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/lys.pdb
Monomer Library directory:
"/net/taipan/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: 0.09, per 1000 atoms: 9.00
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/taipan/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: 0.11, per 1000 atoms: 4.40
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: 0.02 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 - 1.56: 9
1.56 - 2.36: 25
2.36 - 3.17: 59
3.17 - 3.97: 48
3.97 - 4.78: 41
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 177 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: 27.5582
bond_residual_sum (n=21): 14.692
nonbonded_residual_sum (n=182): 0.0935827
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: 27.5582
bond_residual_sum (n=21): 14.692
nonbonded_residual_sum (n=182): 0.0935827
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: 484.198
Energies after minimization:
target: 0.606765
bond_residual_sum (n=21): 0.00276303
nonbonded_residual_sum (n=182): 0.14388
angle_residual_sum (n=39): 0.377241
dihedral_residual_sum (n=6): 0.0617975
chirality_residual_sum (n=1): 0.0210834
planarity_residual_sum (n=1): 2.27721e-15
norm of gradients: 1.45827e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ala.pdb
Monomer Library directory:
"/net/taipan/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: 0.05, per 1000 atoms: 8.33
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/taipan/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
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: 0.03 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 1.833
" C ALA 1 " - "HB2 ALA 1 " 2.615 1.933
... (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): 9.3576e-13
chirality_residual_sum (n=1): 0.0188403
planarity_residual_sum (n=1): 3.05596e-19
norm of gradients: 9.3273e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/gly.pdb
Monomer Library directory:
"/net/taipan/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: 0.04, per 1000 atoms: 8.00
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/taipan/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: 0.03, per 1000 atoms: 4.29
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: 0.03 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 2.167
" 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 2.167
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): 2.77419e-15
nonbonded_residual_sum (n=6): 0
angle_residual_sum (n=9): 0.13971
dihedral_residual_sum (n=1): 1.02926e-14
chirality_residual_sum (n=0): 0
planarity_residual_sum (n=1): 5.00522e-16
norm of gradients: 8.50469e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/his.pdb
Monomer Library directory:
"/net/taipan/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: 0.09, per 1000 atoms: 8.18
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/taipan/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: 0.10, per 1000 atoms: 5.56
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: 0.03 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 - 2.85: 14
2.85 - 3.33: 19
3.33 - 3.82: 21
3.82 - 4.30: 13
4.30 - 4.79: 15
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 77 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: 27.8228
bond_residual_sum (n=18): 16.2986
nonbonded_residual_sum (n=82): 0
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: 27.8228
bond_residual_sum (n=18): 16.2986
nonbonded_residual_sum (n=82): 0
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: 0.310556
bond_residual_sum (n=18): 0.00295388
nonbonded_residual_sum (n=82): 0.0216123
angle_residual_sum (n=30): 0.253279
dihedral_residual_sum (n=3): 0.0122132
chirality_residual_sum (n=1): 0.0204813
planarity_residual_sum (n=2): 1.70673e-05
norm of gradients: 1.67425e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ile.pdb
Monomer Library directory:
"/net/taipan/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: 0.08, per 1000 atoms: 8.89
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/taipan/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: 0.10, per 1000 atoms: 5.00
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: 0.03 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: 1250.78
bond_residual_sum (n=18): 73.4561
nonbonded_residual_sum (n=131): 1.78373
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: 1250.78
bond_residual_sum (n=18): 73.4561
nonbonded_residual_sum (n=131): 1.78373
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: 1975.1
Energies after minimization:
target: 468.73
bond_residual_sum (n=18): 0.100701
nonbonded_residual_sum (n=131): 3.04478
angle_residual_sum (n=33): 463.605
dihedral_residual_sum (n=5): 1.96075
chirality_residual_sum (n=2): 0.0181844
planarity_residual_sum (n=1): 0.000934337
norm of gradients: 3.64288e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/leu.pdb
Monomer Library directory:
"/net/taipan/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: 0.08, per 1000 atoms: 8.89
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/taipan/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: 0.10, per 1000 atoms: 4.55
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: 0.03 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: 81.9297
bond_residual_sum (n=18): 38.4452
nonbonded_residual_sum (n=166): 24.0123
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: 81.9297
bond_residual_sum (n=18): 38.4452
nonbonded_residual_sum (n=166): 24.0123
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: 807.361
Energies after minimization:
target: 3.70968
bond_residual_sum (n=18): 0.0260141
nonbonded_residual_sum (n=166): 1.47424
angle_residual_sum (n=33): 0.873992
dihedral_residual_sum (n=5): 1.31309
chirality_residual_sum (n=2): 0.0223345
planarity_residual_sum (n=1): 2.01571e-15
norm of gradients: 1.73534e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/phe.pdb
Monomer Library directory:
"/net/taipan/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: 0.10, per 1000 atoms: 8.33
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/taipan/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: 0.10, per 1000 atoms: 5.00
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 - 2.83: 19
2.83 - 3.32: 25
3.32 - 3.81: 16
3.81 - 4.31: 11
4.31 - 4.80: 25
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 91 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: 30.4027
bond_residual_sum (n=20): 19.3992
nonbonded_residual_sum (n=96): 1.39216
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): 0.01
Energies at start of minimization:
target: 30.4027
bond_residual_sum (n=20): 19.3992
nonbonded_residual_sum (n=96): 1.39216
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: 455.299
Energies after minimization:
target: 0.424633
bond_residual_sum (n=20): 0.0121589
nonbonded_residual_sum (n=95): 0.0862657
angle_residual_sum (n=33): 0.269303
dihedral_residual_sum (n=3): 0.0381774
chirality_residual_sum (n=1): 0.0187277
planarity_residual_sum (n=2): 3.38092e-15
norm of gradients: 1.33077e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/tyr.pdb
Monomer Library directory:
"/net/taipan/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: 0.10, per 1000 atoms: 7.69
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/taipan/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: 0.11, per 1000 atoms: 5.24
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: 0.04 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 - 2.77: 17
2.77 - 3.28: 16
3.28 - 3.78: 28
3.78 - 4.28: 13
4.28 - 4.78: 25
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 1.933
"HA TYR 1 " - "HB2 TYR 1 " 2.442 1.600
... (remaining 94 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: 40.7025
bond_residual_sum (n=21): 28.8817
nonbonded_residual_sum (n=99): 0.00767341
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: 40.7025
bond_residual_sum (n=21): 28.8817
nonbonded_residual_sum (n=99): 0.00767341
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: 573.519
Energies after minimization:
target: 0.403008
bond_residual_sum (n=21): 0.00376557
nonbonded_residual_sum (n=99): 0.0746502
angle_residual_sum (n=34): 0.274608
dihedral_residual_sum (n=4): 0.0305244
chirality_residual_sum (n=1): 0.0187801
planarity_residual_sum (n=2): 0.000680617
norm of gradients: 1.1547e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/trp.pdb
Monomer Library directory:
"/net/taipan/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: 0.14, per 1000 atoms: 9.33
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/taipan/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: 0.13, per 1000 atoms: 5.42
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: 0.03 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 - 2.83: 18
2.83 - 3.32: 30
3.32 - 3.81: 26
3.81 - 4.30: 24
4.30 - 4.79: 31
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 124 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=129): 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=129): 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: 0.278592
bond_residual_sum (n=25): 0.00650553
nonbonded_residual_sum (n=129): 0
angle_residual_sum (n=42): 0.252833
dihedral_residual_sum (n=3): 6.02952e-13
chirality_residual_sum (n=1): 0.0192529
planarity_residual_sum (n=2): 2.27915e-15
norm of gradients: 8.61114e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/thr.pdb
Monomer Library directory:
"/net/taipan/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: 0.07, per 1000 atoms: 8.75
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/taipan/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: 5.38
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: 0.03 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: 41.9888
bond_residual_sum (n=12): 24.73
nonbonded_residual_sum (n=44): 0.0634987
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: 41.9888
bond_residual_sum (n=12): 24.73
nonbonded_residual_sum (n=44): 0.0634987
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: 845.041
Energies after minimization:
target: 0.307825
bond_residual_sum (n=12): 0.00188959
nonbonded_residual_sum (n=44): 0.00310898
angle_residual_sum (n=21): 0.279099
dihedral_residual_sum (n=3): 0.000232089
chirality_residual_sum (n=2): 0.0234957
planarity_residual_sum (n=1): 3.18931e-16
norm of gradients: 1.0038e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/val.pdb
Monomer Library directory:
"/net/taipan/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: 0.07, per 1000 atoms: 8.75
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/taipan/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: 0.08, per 1000 atoms: 5.00
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: 0.03 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 1.933
... (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: 64.4875
bond_residual_sum (n=15): 47.3506
nonbonded_residual_sum (n=74): 0.526769
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: 64.4875
bond_residual_sum (n=15): 47.3506
nonbonded_residual_sum (n=74): 0.526769
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: 882.216
Energies after minimization:
target: 0.396236
bond_residual_sum (n=15): 0.00109573
nonbonded_residual_sum (n=74): 0.112962
angle_residual_sum (n=27): 0.23705
dihedral_residual_sum (n=4): 0.0290596
chirality_residual_sum (n=2): 0.015864
planarity_residual_sum (n=1): 0.000204325
norm of gradients: 1.37823e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/cys.pdb
Monomer Library directory:
"/net/taipan/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: 0.06, per 1000 atoms: 8.57
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/taipan/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: 0.06, per 1000 atoms: 5.45
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 1.933
... (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: 60.0107
bond_residual_sum (n=10): 32.5394
nonbonded_residual_sum (n=29): 0.0383642
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: 60.0107
bond_residual_sum (n=10): 32.5394
nonbonded_residual_sum (n=29): 0.0383642
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: 705.66
Energies after minimization:
target: 0.298138
bond_residual_sum (n=10): 0.00162971
nonbonded_residual_sum (n=29): 6.56399e-05
angle_residual_sum (n=16): 0.277211
dihedral_residual_sum (n=3): 1.73704e-06
chirality_residual_sum (n=1): 0.0192297
planarity_residual_sum (n=1): 2.14664e-08
norm of gradients: 1.10087e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ser.pdb
Monomer Library directory:
"/net/taipan/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: 0.05, per 1000 atoms: 7.14
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/taipan/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
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: 0.03 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 1.933
"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: 21.3981
bond_residual_sum (n=10): 13.8342
nonbonded_residual_sum (n=29): 0.29357
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: 21.3981
bond_residual_sum (n=10): 13.8342
nonbonded_residual_sum (n=29): 0.29357
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: 480.26
Energies after minimization:
target: 0.36904
bond_residual_sum (n=10): 0.000845077
nonbonded_residual_sum (n=29): 0.110287
angle_residual_sum (n=16): 0.235222
dihedral_residual_sum (n=3): 0.00655037
chirality_residual_sum (n=1): 0.0161358
planarity_residual_sum (n=1): 9.41617e-12
norm of gradients: 9.72471e-06
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/max_lik/t
st_maxlik.py
u+s,u,s: 65.47 65.31 0.16 micro-seconds/tick: 15.027
libtbx.python /net/taipan/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
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
u+s,u,s: 16.30 15.44 0.86 micro-seconds/tick: 21.371
libtbx.python /net/taipan/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
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
u+s,u,s: 62.55 61.76 0.79 micro-seconds/tick: 11.064
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
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
u+s,u,s: 198.56 193.30 5.26 micro-seconds/tick: 32.530
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dynamics/
tst_cartesian_dynamics.py
u+s,u,s: 11.49 11.30 0.19 micro-seconds/tick: 3.255
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_t
ls.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: 132.49 131.00 1.49 micro-seconds/tick: 8.235
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_t
ls_refinement_fft.py
random_seed: 1155574797
|-----------------------------------------------------------------------------|
| 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 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| |
| all [11.8-1.50] high resolution [6.0-1.50] low resolution [11.8-6.00] |
| r_work = 0.0000 r_work = 0.0000 r_work = 0.0000 |
| r_free = 0.0000 r_free = 0.0000 r_free = 0.0000 |
| |
| scale (work) = 1.0000 scale (free) = 1.0000 ksol = 0.00 Bsol = 0.00 |
| |
| 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 |
| |
| Target ls_wunit_k1: work = 0.000000E+00 free = 0.000000E+00 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| Bin Resolution Compl. No. Refl. R-factors Targets |
|number range work test work test work test|
| 1: 11.8227 - 1.5003 1.00 909 48 0.0000 0.0000 0.0000E+00 0.0000E+00|
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|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 909 48 1.000 0.000 0.000 1.000 0.000 |
|alpha: min = 1.0000 max = 1.0000 mean = 1.0000 |
|beta: min = 0.0000 max = 0.0000 mean = 0.0000 |
|figures of merit: min = 1.0000 max = 1.0000 mean = 1.0000 |
|phase err.(work): min = 0.0000 max = 0.0000 mean = 0.0000 |
|phase err.(test): min = 0.0000 max = 0.0000 mean = 0.0000 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| |
| all [11.8-1.50] high resolution [6.0-1.50] low resolution [11.8-6.00] |
| r_work = 0.4962 r_work = 0.5188 r_work = 0.1125 |
| r_free = 0.3230 r_free = 0.4117 r_free = 0.0000 |
| |
| scale (work) = 1.0747 scale (free) = 1.0076 ksol = 0.00 Bsol = 0.00 |
| |
| 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 |
| |
| Target ls_wunit_k1: work = 1.779740E-01 free = 4.039637E-02 |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
| Bin Resolution Compl. No. Refl. R-factors Targets |
|number range work test work test work test|
| 1: 11.8227 - 1.5003 1.00 909 48 0.4962 0.3230 1.7797E-01 4.0396E-02|
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|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 909 48 0.425 56.704 59.733 0.996 21.246 |
|alpha: min = 0.9964 max = 0.9964 mean = 0.9964 |
|beta: min = 21.2463 max = 21.2463 mean = 21.2463 |
|figures of merit: min = 0.0004 max = 0.9995 mean = 0.4254 |
|phase err.(work): min = 0.0000 max = 89.9699 mean = 56.7043 |
|phase err.(test): min = 0.0000 max = 89.7867 mean = 59.7330 |
|-----------------------------------------------------------------------------|
********************************************************************************
0.0
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 1.779740e-01 r_work = 0.4962 r_free = 0.3230 |
|-----------------------------------------------------------------------------|
|-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= 0.0000 T22= 0.0000 T33= 0.0000 T12= 0.0000 T13= 0.0000 T23= 0.0000|
|L11= 0.0000 L22= 0.0000 L33= 0.0000 L12= 0.0000 L13= 0.0000 L23= 0.0000|
|S11= 0.0000 S22= 0.0000 S33= 0.0000 S12= 0.0000 S13= 0.0000 S21= 0.0000|
|S23= 0.0000 S31= 0.0000 S32= 0.0000 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.0000 T22= 0.0000 T33= 0.0000 T12= 0.0000 T13= 0.0000 T23= 0.0000|
|L11= 0.0000 L22= 0.0000 L33= 0.0000 L12= 0.0000 L13= 0.0000 L23= 0.0000|
|S11= 0.0000 S22= 0.0000 S33= 0.0000 S12= 0.0000 S13= 0.0000 S21= 0.0000|
|S23= 0.0000 S31= 0.0000 S32= 0.0000 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.0000 T22= 0.0000 T33= 0.0000 T12= 0.0000 T13= 0.0000 T23= 0.0000|
|L11= 0.0000 L22= 0.0000 L33= 0.0000 L12= 0.0000 L13= 0.0000 L23= 0.0000|
|S11= 0.0000 S22= 0.0000 S33= 0.0000 S12= 0.0000 S13= 0.0000 S21= 0.0000|
|S23= 0.0000 S31= 0.0000 S32= 0.0000 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 |
| Total B(isotropic equivalent): min = 16.85 max = 31.46 mean = 24.87 |
| Isotropic B only: min = 16.85 max = 31.46 mean = 24.87 |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
| Distribution of isotropic B-factors: |
| Isotropic | Total |
| 16.853 - 18.313: 12 | 16.853 - 18.313: 12 |
| 18.313 - 19.774: 0 | 18.313 - 19.774: 0 |
| 19.774 - 21.234: 0 | 19.774 - 21.234: 0 |
| 21.234 - 22.695: 0 | 21.234 - 22.695: 0 |
| 22.695 - 24.155: 0 | 22.695 - 24.155: 0 |
| 24.155 - 25.616: 0 | 24.155 - 25.616: 0 |
| 25.616 - 27.076: 12 | 25.616 - 27.076: 12 |
| 27.076 - 28.537: 0 | 27.076 - 28.537: 0 |
| 28.537 - 29.997: 0 | 28.537 - 29.997: 0 |
| 29.997 - 31.458: 12 | 29.997 - 31.458: 12 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.0311 T22= 0.2245 T33= 0.3261 T12= 0.1288 T13= 0.1854 T23= 0.2795|
|L11= 0.0010 L22= 0.0002 L33= -0.0000 L12= -0.0006 L13= -0.0001 L23= 0.0001|
|S11= 0.0045 S22= -0.0010 S33= -0.0035 S12= 0.0094 S13= 0.0104 S21= 0.0030|
|S23= -0.0034 S31= 0.0064 S32= 0.0018 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.1970 T22= 0.3580 T33= 0.4453 T12= 0.1513 T13= 0.1686 T23= 0.2676|
|L11= 0.0010 L22= 0.0006 L33= 0.0002 L12= -0.0010 L13= 0.0002 L23= 0.0001|
|S11= 0.0061 S22= -0.0005 S33= -0.0056 S12= 0.0111 S13= 0.0095 S21= -0.0022|
|S23= -0.0097 S31= 0.0002 S32= 0.0053 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.2883 T22= 0.4182 T33= 0.4861 T12= 0.1331 T13= 0.1987 T23= 0.2371|
|L11= 0.0010 L22= 0.0008 L33= 0.0003 L12= -0.0011 L13= 0.0003 L23= 0.0002|
|S11= 0.0038 S22= -0.0039 S33= 0.0001 S12= 0.0116 S13= 0.0094 S21= -0.0043|
|S23= -0.0089 S31= 0.0008 S32= 0.0038 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 1.679606e-02 r_work = 0.1329 r_free = 0.1265 |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.0311 T22= 0.2245 T33= 0.3261 T12= 0.1288 T13= 0.1854 T23= 0.2795|
|L11= 0.0010 L22= 0.0002 L33= -0.0000 L12= -0.0006 L13= -0.0001 L23= 0.0001|
|S11= 0.0045 S22= -0.0010 S33= -0.0035 S12= 0.0094 S13= 0.0104 S21= 0.0030|
|S23= -0.0034 S31= 0.0064 S32= 0.0018 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.1970 T22= 0.3580 T33= 0.4453 T12= 0.1513 T13= 0.1686 T23= 0.2676|
|L11= 0.0010 L22= 0.0006 L33= 0.0002 L12= -0.0010 L13= 0.0002 L23= 0.0001|
|S11= 0.0061 S22= -0.0005 S33= -0.0056 S12= 0.0111 S13= 0.0095 S21= -0.0022|
|S23= -0.0097 S31= 0.0002 S32= 0.0053 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.2883 T22= 0.4182 T33= 0.4861 T12= 0.1331 T13= 0.1987 T23= 0.2371|
|L11= 0.0010 L22= 0.0008 L33= 0.0003 L12= -0.0011 L13= 0.0003 L23= 0.0002|
|S11= 0.0038 S22= -0.0039 S33= 0.0001 S12= 0.0116 S13= 0.0094 S21= -0.0043|
|S23= -0.0089 S31= 0.0008 S32= 0.0038 |
|-----------------------------------------------------------------------------|
[<mmtbx_tls_ext.tlso object at 0x44483644>, <mmtbx_tls_ext.tlso object at 0x444
834dc>, <mmtbx_tls_ext.tlso object at 0x444835f4>]
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 1.779740e-01 r_work = 0.4962 r_free = 0.3230 |
|-----------------------------------------------------------------------------|
|-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= 0.1100 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 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| 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 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|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 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 2.491983e-23 r_work = 0.0000 r_free = 0.0000 |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|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 |
|-----------------------------------------------------------------------------|
None
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 1.779740e-01 r_work = 0.4962 r_free = 0.3230 |
|-----------------------------------------------------------------------------|
|-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= 0.3163 T22= 0.3165 T33= 0.3165 T12= 0.0002 T13= 0.0001 T23= -0.0001|
|L11= 0.1641 L22= 0.5882 L33= 0.4026 L12= 0.3312 L13= -0.1806 L23= -0.4376|
|S11= 0.0004 S22= -0.0008 S33= 0.0004 S12= -0.0004 S13= 0.0001 S21= -0.0005|
|S23= -0.0008 S31= -0.0000 S32= 0.0014 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.3160 T22= 0.3162 T33= 0.3166 T12= 0.0006 T13= 0.0001 T23= -0.0000|
|L11= 0.3048 L22= 0.5702 L33= 0.9116 L12= 0.4545 L13= -0.2788 L23= -0.4547|
|S11= -0.0023 S22= -0.0007 S33= 0.0030 S12= -0.0004 S13= -0.0025 S21= -0.0022|
|S23= -0.0034 S31= 0.0014 S32= 0.0003 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.3158 T22= 0.3163 T33= 0.3168 T12= 0.0008 T13= 0.0001 T23= 0.0002|
|L11= 0.1960 L22= 0.6095 L33= 0.9342 L12= 0.5735 L13= -0.2105 L23= -0.3654|
|S11= -0.0034 S22= -0.0005 S33= 0.0039 S12= 0.0002 S13= -0.0041 S21= -0.0021|
|S23= -0.0046 S31= 0.0011 S32= -0.0013 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 |
| Total B(isotropic equivalent): min = 16.83 max = 23.20 mean = 20.22 |
| Isotropic B only: min = 16.83 max = 23.20 mean = 20.22 |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
| Distribution of isotropic B-factors: |
| Isotropic | Total |
| 16.833 - 17.470: 12 | 16.833 - 17.470: 12 |
| 17.470 - 18.106: 0 | 17.470 - 18.106: 0 |
| 18.106 - 18.743: 0 | 18.106 - 18.743: 0 |
| 18.743 - 19.379: 0 | 18.743 - 19.379: 0 |
| 19.379 - 20.016: 0 | 19.379 - 20.016: 0 |
| 20.016 - 20.653: 12 | 20.016 - 20.653: 12 |
| 20.653 - 21.289: 0 | 20.653 - 21.289: 0 |
| 21.289 - 21.926: 0 | 21.289 - 21.926: 0 |
| 21.926 - 22.563: 0 | 21.926 - 22.563: 0 |
| 22.563 - 23.199: 12 | 22.563 - 23.199: 12 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.1435 T22= 0.2283 T33= 0.2683 T12= 0.0993 T13= 0.0784 T23= 0.1813|
|L11= 0.1641 L22= 0.5880 L33= 0.4024 L12= 0.3311 L13= -0.1808 L23= -0.4379|
|S11= 0.0021 S22= -0.0024 S33= 0.0003 S12= -0.0013 S13= 0.0005 S21= 0.0051|
|S23= -0.0010 S31= 0.0062 S32= 0.0002 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.2060 T22= 0.2669 T33= 0.3092 T12= 0.1252 T13= 0.0629 T23= 0.1947|
|L11= 0.3049 L22= 0.5700 L33= 0.9115 L12= 0.4541 L13= -0.2790 L23= -0.4550|
|S11= -0.0005 S22= -0.0007 S33= 0.0012 S12= -0.0008 S13= -0.0013 S21= -0.0002|
|S23= -0.0053 S31= 0.0038 S32= -0.0003 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.2511 T22= 0.2950 T33= 0.3333 T12= 0.1043 T13= 0.0623 T23= 0.1805|
|L11= 0.1961 L22= 0.6094 L33= 0.9340 L12= 0.5732 L13= -0.2106 L23= -0.3656|
|S11= -0.0027 S22= -0.0015 S33= 0.0042 S12= -0.0001 S13= -0.0028 S21= 0.0000|
|S23= -0.0057 S31= 0.0033 S32= -0.0020 |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 3.480594e-02 r_work = 0.2159 r_free = 0.1650 |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|TLS group number 1: |
| Origin (x,y,z) = 5.4095 5.5841 7.5222 |
|T11= 0.1435 T22= 0.2283 T33= 0.2683 T12= 0.0993 T13= 0.0784 T23= 0.1813|
|L11= 0.1641 L22= 0.5880 L33= 0.4024 L12= 0.3311 L13= -0.1808 L23= -0.4379|
|S11= 0.0021 S22= -0.0024 S33= 0.0003 S12= -0.0013 S13= 0.0005 S21= 0.0051|
|S23= -0.0010 S31= 0.0062 S32= 0.0002 |
|TLS group number 2: |
| Origin (x,y,z) = 10.8834 4.8200 7.3685 |
|T11= 0.2060 T22= 0.2669 T33= 0.3092 T12= 0.1252 T13= 0.0629 T23= 0.1947|
|L11= 0.3049 L22= 0.5700 L33= 0.9115 L12= 0.4541 L13= -0.2790 L23= -0.4550|
|S11= -0.0005 S22= -0.0007 S33= 0.0012 S12= -0.0008 S13= -0.0013 S21= -0.0002|
|S23= -0.0053 S31= 0.0038 S32= -0.0003 |
|TLS group number 3: |
| Origin (x,y,z) = 10.4142 10.1560 8.5901 |
|T11= 0.2511 T22= 0.2950 T33= 0.3333 T12= 0.1043 T13= 0.0623 T23= 0.1805|
|L11= 0.1961 L22= 0.6094 L33= 0.9340 L12= 0.5732 L13= -0.2106 L23= -0.3656|
|S11= -0.0027 S22= -0.0015 S33= 0.0042 S12= -0.0001 S13= -0.0028 S21= 0.0000|
|S23= -0.0057 S31= 0.0033 S32= -0.0020 |
|-----------------------------------------------------------------------------|
u+s,u,s: 64.17 63.98 0.19 micro-seconds/tick: 17.617
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/examples/
f_model_manager.py
f_calc = <cctbx.miller.array object at 0x43c4f2ac>
f_obs = <cctbx.miller.array object at 0x433c57ac>
f_mask = <cctbx.miller.array object at 0x433d17ac>
r_free_flags = <cctbx.miller.array object at 0x433d188c>
b_cart = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
k_sol = 0.0
b_sol = 0.0
sf_algorithm = fft
target_name = None
0.26601937449
0.27938088972
Bin Resolution No. Refl. R-factors
number range work test work test
1: 36.8046 - 3.8248 1000 104 0.2491 0.2478
2: 3.8248 - 3.0363 937 103 0.2624 0.2948
3: 3.0363 - 2.6526 921 99 0.2694 0.2928
4: 2.6526 - 2.4101 903 101 0.2741 0.2640
5: 2.4101 - 2.2374 901 101 0.2626 0.2957
6: 2.2374 - 2.1055 905 102 0.2732 0.2987
7: 2.1055 - 2.0001 884 107 0.2941 0.2826
|-----------------------------------------------------------------------------|
|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 1000 104 0.849 19.903 18.166 0.942 5688.706 |
| 2: 3.8248 - 3.0363 937 103 0.810 24.283 28.372 0.944 5238.353 |
| 3: 3.0363 - 2.6526 921 99 0.823 23.959 22.661 0.951 3887.293 |
| 4: 2.6526 - 2.4101 903 101 0.816 24.821 24.236 0.926 3234.655 |
| 5: 2.4101 - 2.2374 901 101 0.803 25.559 29.521 0.900 2582.018 |
| 6: 2.2374 - 2.1055 905 102 0.820 24.069 28.958 0.968 2206.463 |
| 7: 2.1055 - 2.0001 884 107 0.803 26.258 26.036 0.991 2077.773 |
|alpha: min = 0.8998 max = 0.9907 mean = 0.9457 |
|beta: min = 2077.7733 max = 5688.7061 mean = 3600.5880 |
|figures of merit: min = 0.0001 max = 1.0000 mean = 0.8180 |
|phase err.(work): min = 0.0000 max = 89.9870 mean = 24.0520 |
|phase err.(test): min = 0.0000 max = 88.4909 mean = 25.4170 |
|-----------------------------------------------------------------------------|
OK
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solv
ent/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 = 0.076152 r_work= 0.2097 |
| 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: 0.9623 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 = 0.047011 r_work= 0.1868 |
| 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: 1.0016 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.35 b_sol= 65.20 target_w = 0.047005 r_work= 0.1866 |
| 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: 1.0013 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.35 b_sol= 65.20 target_w = 0.000050 r_work= 0.0044 |
| B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011 |
| mean alpha: 1.0002 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011 |
| mean alpha: 0.9996 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 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= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 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= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0006 10.0006 -15.0003 -0.0000 7.0002 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: 6.18 6.00 0.18 micro-seconds/tick: 7.471
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.076152 r_work= 0.2097 |
| 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: 0.9623 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.35 b_sol= 65.20 target_w = 0.047005 r_work= 0.1866 |
| 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: 1.0013 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.35 b_sol= 65.20 target_w = 0.000050 r_work= 0.0044 |
| B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011 |
| mean alpha: 1.0002 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011 |
| mean alpha: 0.9996 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 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= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 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= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0006 10.0006 -15.0003 -0.0000 7.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0006 10.0006 -15.0003 -0.0000 7.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0002 -15.0005 -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 minimization: u+s,u,s: 8.97 8.78 0.19 micro-seconds/tick: 9.322
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.076152 r_work= 0.2097 |
| 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: 0.9623 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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 fix_ksolbsol: u+s,u,s: 9.85 9.66 0.19 micro-seconds/tick: 9.851
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.047067 r_work= 0.1864 |
| 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: 1.0013 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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 fix_ksolbsol: u+s,u,s: 10.73 10.54 0.19 micro-seconds/tick: 10.341
OK: LS fix_all 1: u+s,u,s: 11.00 10.80 0.20 micro-seconds/tick: 10.525
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.076152 r_work= 0.2097 |
| 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: 0.9623 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: LS fix_all 2: u+s,u,s: 11.29 11.09 0.20 micro-seconds/tick: 10.689
OK: LS fix_all 3: u+s,u,s: 11.55 11.35 0.20 micro-seconds/tick: 10.857
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 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 = 0.000000 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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 fix_all 4: u+s,u,s: 12.95 12.75 0.20 micro-seconds/tick: 11.403
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.047067 r_work= 0.1864 |
| 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: 1.0013 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -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: exercise_7: u+s,u,s: 13.62 13.42 0.20 micro-seconds/tick: 11.695
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.042954 r_work= 0.1808 |
| 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 5.0002 10.0000 -15.0006 -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: exercise_8: u+s,u,s: 14.26 14.06 0.20 micro-seconds/tick: 11.963
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.026255 r_work= 0.0847 |
| 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: 0.9676 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 = 0.000007 r_work= 0.0011 |
| 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: 0.9997 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 = 0.000000 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: 15.87 15.65 0.22 micro-seconds/tick: 12.170
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.028906 r_work= 0.0895 |
| 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: 0.9634 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 = 0.000083 r_work= 0.0043 |
| 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: 1.0002 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 = 0.000000 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: 16.94 16.72 0.22 micro-seconds/tick: 12.330
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.028917 r_work= 0.1189 |
| 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: 0.9693 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 = 0.007145 r_work= 0.0740 |
| 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: 1.0026 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.007135 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: 1.0024 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 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= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| mean alpha: 0.9997 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 |
| B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042 |
| 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 = 0.075532 r_work= 0.1729 |
| 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: 0.9395 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 = 0.007443 r_work= 0.0748 |
| 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: 1.0016 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 22.17 target_w = 0.007427 r_work= 0.0750 |
| 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: 1.0022 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 22.17 target_w = 0.000038 r_work= 0.0057 |
| B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085 |
| mean alpha: 0.9986 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 19.01 target_w = 0.000001 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085 |
| mean alpha: 0.9980 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 19.01 target_w = 0.000000 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004 |
| mean alpha: 1.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004 |
| mean alpha: 1.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.074578 r_work= 0.1771 |
| 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: 0.9215 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol= 45.00 target_w = 0.007368 r_work= 0.0746 |
| 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: 1.0021 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 47.67 target_w = 0.007340 r_work= 0.0749 |
| 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: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 47.67 target_w = 0.000027 r_work= 0.0044 |
| B(11,22,33,12,13,23)= 1.9912 3.9458 -6.0020 -0.0000 2.9906 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.022 |
| mean alpha: 0.9996 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.24 target_w = 0.000000 r_work= 0.0004 |
| B(11,22,33,12,13,23)= 1.9912 3.9458 -6.0020 -0.0000 2.9906 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.022 |
| mean alpha: 1.0005 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol= 45.24 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 3.9991 -6.0007 -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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 3.9991 -6.0007 -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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.067056 r_work= 0.1505 |
| 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: 0.9256 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol= 80.00 target_w = 0.007395 r_work= 0.0751 |
| 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: 1.0022 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 79.29 target_w = 0.007393 r_work= 0.0749 |
| 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: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 79.29 target_w = 0.000005 r_work= 0.0017 |
| B(11,22,33,12,13,23)= 1.9790 3.9621 -6.0234 -0.0000 2.9969 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.027 |
| mean alpha: 0.9991 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.17 target_w = 0.000000 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 1.9790 3.9621 -6.0234 -0.0000 2.9969 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.027 |
| mean alpha: 1.0007 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol= 77.17 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9993 3.9985 -6.0018 -0.0000 3.0000 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= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9993 3.9985 -6.0018 -0.0000 3.0000 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= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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 = 0.039174 r_work= 0.1302 |
| 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: 0.9617 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 = 0.007245 r_work= 0.0744 |
| 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= 0.32 b_sol= 20.74 target_w = 0.007233 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: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.32 b_sol= 20.74 target_w = 0.000036 r_work= 0.0055 |
| B(11,22,33,12,13,23)= 1.9585 3.9033 -6.0243 -0.0000 2.9850 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.054 |
| mean alpha: 0.9993 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.09 target_w = 0.000001 r_work= 0.0007 |
| B(11,22,33,12,13,23)= 1.9585 3.9033 -6.0243 -0.0000 2.9850 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.054 |
| mean alpha: 0.9988 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.09 target_w = 0.000000 r_work= 0.0002 |
| B(11,22,33,12,13,23)= 1.9953 3.9930 -6.0056 -0.0000 2.9995 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.006 |
| mean alpha: 1.0002 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9953 3.9930 -6.0056 -0.0000 2.9995 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.006 |
| mean alpha: 1.0002 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9999 3.9994 -6.0012 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.001 |
| 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9999 3.9994 -6.0012 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.001 |
| 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 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= 16.01 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 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 = 0.070098 r_work= 0.1495 |
| 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: 0.9340 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.64 b_sol= 75.00 target_w = 0.007424 r_work= 0.0752 |
| 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: 1.0022 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 73.16 target_w = 0.007413 r_work= 0.0750 |
| 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: 1.0022 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 73.16 target_w = 0.000007 r_work= 0.0020 |
| B(11,22,33,12,13,23)= 1.9693 3.9493 -6.0327 -0.0000 2.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.038 |
| mean alpha: 0.9988 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.55 target_w = 0.000000 r_work= 0.0005 |
| B(11,22,33,12,13,23)= 1.9693 3.9493 -6.0327 -0.0000 2.9958 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.038 |
| mean alpha: 1.0009 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol= 70.55 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9992 3.9982 -6.0018 -0.0000 3.0000 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.001 |
| mean alpha: 1.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9992 3.9982 -6.0018 -0.0000 3.0000 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= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 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= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 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: 89.44 89.16 0.28 micro-seconds/tick: 17.393
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.013796 r_work= 0.1211 |
| 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: 0.8413 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.013796 r_work= 0.1211 |
| 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: 0.8413 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.012946 r_work= 0.1161 |
| 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: 0.8242 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 = 0.000018 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 9.5846 8.6554 5.6714 0.0000 -0.3820 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.970 |
| 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 = 0.000018 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 9.5846 8.6554 5.6714 0.0000 -0.3820 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.970 |
| 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 = 0.000000 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 = 0.013514 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: 0.8193 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.010237 r_work= 0.1052 |
| 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: 0.8640 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 = 0.000127 r_work= 0.0106 |
| B(11,22,33,12,13,23)= 7.1492 7.2739 5.5949 0.0000 -1.0255 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.673 |
| 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 = 0.000127 r_work= 0.0106 |
| B(11,22,33,12,13,23)= 7.1492 7.2739 5.5949 0.0000 -1.0255 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.673 |
| 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 = 0.000000 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 = 0.009350 r_work= 0.1007 |
| 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: 0.8691 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.012438 r_work= 0.1155 |
| 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: 0.7996 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 = 0.000020 r_work= 0.0040 |
| B(11,22,33,12,13,23)= 6.9758 7.0023 8.2485 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.409 |
| 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 = 0.000020 r_work= 0.0040 |
| B(11,22,33,12,13,23)= 6.9758 7.0023 8.2485 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.409 |
| 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 = 0.000000 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 = 0.012525 r_work= 0.1158 |
| 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: 0.7988 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.006040 r_work= 0.0816 |
| 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: 0.8396 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 = 0.000010 r_work= 0.0031 |
| B(11,22,33,12,13,23)= 5.5741 5.5431 5.1311 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416 |
| 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 = 0.000010 r_work= 0.0031 |
| B(11,22,33,12,13,23)= 5.5741 5.5431 5.1311 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416 |
| 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 = 0.000000 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 = 0.006186 r_work= 0.0827 |
| 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: 0.8382 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.010109 r_work= 0.1046 |
| 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: 0.8055 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 = 0.000031 r_work= 0.0051 |
| B(11,22,33,12,13,23)= 7.1289 6.5922 6.5176 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 = 0.000031 r_work= 0.0051 |
| B(11,22,33,12,13,23)= 7.1289 6.5922 6.5176 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 = 0.000000 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 = 0.010344 r_work= 0.1056 |
| 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: 0.8037 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.009562 r_work= 0.0980 |
| 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: 0.8083 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 = 0.000026 r_work= 0.0048 |
| B(11,22,33,12,13,23)= 8.4657 5.7984 5.4881 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 = 0.000026 r_work= 0.0048 |
| B(11,22,33,12,13,23)= 8.4657 5.7984 5.4881 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 = 0.000000 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 = 0.010579 r_work= 0.1036 |
| 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: 0.7986 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.009107 r_work= 0.1033 |
| 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 = 0.000112 r_work= 0.0105 |
| B(11,22,33,12,13,23)= 6.1075 6.1075 7.7428 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653 |
| mean alpha: 0.9971 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000112 r_work= 0.0105 |
| B(11,22,33,12,13,23)= 6.1075 6.1075 7.7428 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653 |
| mean alpha: 0.9971 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 = 0.000000 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 = 0.008647 r_work= 0.1013 |
| 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: 0.8175 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.016877 r_work= 0.1410 |
| 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: 0.7767 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 = 0.000000 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 8.4545 8.4545 8.3400 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416 |
| mean alpha: 1.0002 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 8.4545 8.4545 8.3400 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416 |
| mean alpha: 1.0002 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 = 0.000000 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 = 0.017150 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: 0.7748 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.008726 r_work= 0.1020 |
| 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: 0.8023 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 = 0.000086 r_work= 0.0093 |
| B(11,22,33,12,13,23)= 6.6775 6.6775 7.4541 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936 |
| mean alpha: 0.9973 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000086 r_work= 0.0093 |
| B(11,22,33,12,13,23)= 6.6775 6.6775 7.4541 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936 |
| mean alpha: 0.9973 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 = 0.000000 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 = 0.009182 r_work= 0.1047 |
| 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: 0.7970 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.014291 r_work= 0.1270 |
| 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: 0.7664 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 = 0.000009 r_work= 0.0030 |
| B(11,22,33,12,13,23)= 8.4841 8.4841 8.0971 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355 |
| 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 = 0.000009 r_work= 0.0030 |
| B(11,22,33,12,13,23)= 8.4841 8.4841 8.0971 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355 |
| 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 = 0.000000 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 = 0.013789 r_work= 0.1246 |
| 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: 0.7703 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.005417 r_work= 0.0814 |
| 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: 0.8553 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 = 0.000001 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 = 0.000001 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 = 0.000000 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 = 0.006089 r_work= 0.0866 |
| 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: 0.8470 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.013699 r_work= 0.1293 |
| 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: 0.7834 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 = 0.000014 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.0887 8.0887 8.0887 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089 |
| 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 = 0.000014 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.0887 8.0887 8.0887 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089 |
| 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 = 0.000000 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 = 0.016250 r_work= 0.1422 |
| 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.011457 r_work= 0.1170 |
| 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 = 0.000169 r_work= 0.0126 |
| B(11,22,33,12,13,23)= 6.9874 6.9874 6.9874 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.987 |
| mean alpha: 0.9978 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000169 r_work= 0.0126 |
| B(11,22,33,12,13,23)= 6.9874 6.9874 6.9874 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.987 |
| mean alpha: 0.9978 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 = 0.000000 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 = 0.014344 r_work= 0.1318 |
| 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: 0.7893 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.013957 r_work= 0.1191 |
| 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: 0.7587 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.013957 r_work= 0.1191 |
| 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: 0.7587 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.006746 r_work= 0.0859 |
| 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: 0.8202 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 = 0.000016 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 6.1458 6.2690 5.1110 0.0000 -0.2329 -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 = 0.000016 r_work= 0.0039 |
| B(11,22,33,12,13,23)= 6.1458 6.2690 5.1110 0.0000 -0.2329 -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 = 0.000000 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 = 0.006572 r_work= 0.0846 |
| 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: 0.8223 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.008106 r_work= 0.0959 |
| 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: 0.8122 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 = 0.000000 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 6.3164 5.8219 6.2481 0.0000 0.0750 -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 = 0.000000 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 6.3164 5.8219 6.2481 0.0000 0.0750 -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 = 0.000000 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 = 0.008160 r_work= 0.0962 |
| 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: 0.8116 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.011805 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: 0.7735 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 = 0.000058 r_work= 0.0079 |
| B(11,22,33,12,13,23)= 8.6139 8.6819 6.4112 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.902 |
| mean alpha: 1.0006 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000058 r_work= 0.0079 |
| B(11,22,33,12,13,23)= 8.6139 8.6819 6.4112 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.902 |
| mean alpha: 1.0006 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 = 0.000000 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 = 0.012323 r_work= 0.1307 |
| 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: 0.7679 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.008852 r_work= 0.1076 |
| 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: 0.8005 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 = 0.000022 r_work= 0.0050 |
| B(11,22,33,12,13,23)= 5.2979 6.5849 8.2008 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.695 |
| mean alpha: 0.9985 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000022 r_work= 0.0050 |
| B(11,22,33,12,13,23)= 5.2979 6.5849 8.2008 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.695 |
| mean alpha: 0.9985 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 = 0.000000 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 = 0.007755 r_work= 0.0995 |
| 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: 0.8128 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.015933 r_work= 0.1318 |
| 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: 0.7467 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 = 0.000014 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.9958 8.4030 9.3134 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904 |
| mean alpha: 0.9989 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000014 r_work= 0.0036 |
| B(11,22,33,12,13,23)= 8.9958 8.4030 9.3134 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904 |
| mean alpha: 0.9989 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 = 0.000000 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 = 0.015015 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: 0.7539 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.009963 r_work= 0.1050 |
| 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: 0.7884 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 = 0.000026 r_work= 0.0046 |
| B(11,22,33,12,13,23)= 5.9067 6.2200 8.6700 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932 |
| 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 = 0.000026 r_work= 0.0046 |
| B(11,22,33,12,13,23)= 5.9067 6.2200 8.6700 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932 |
| 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 = 0.000000 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 = 0.009533 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: 0.7913 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.009387 r_work= 0.0992 |
| 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: 0.8170 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 = 0.000041 r_work= 0.0063 |
| B(11,22,33,12,13,23)= 5.6597 5.6597 7.2900 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203 |
| 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 = 0.000041 r_work= 0.0063 |
| B(11,22,33,12,13,23)= 5.6597 5.6597 7.2900 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203 |
| 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 = 0.000000 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 = 0.010866 r_work= 0.1104 |
| 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: 0.7985 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.015043 r_work= 0.1365 |
| 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: 0.7599 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 = 0.000009 r_work= 0.0029 |
| B(11,22,33,12,13,23)= 8.4648 8.4648 8.5600 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497 |
| 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 = 0.000009 r_work= 0.0029 |
| B(11,22,33,12,13,23)= 8.4648 8.4648 8.5600 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497 |
| 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 = 0.000000 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 = 0.015253 r_work= 0.1375 |
| 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: 0.7584 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.010939 r_work= 0.1192 |
| 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: 0.7783 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 = 0.000078 r_work= 0.0089 |
| B(11,22,33,12,13,23)= 8.1105 8.1105 6.6422 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621 |
| mean alpha: 0.9982 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.000078 r_work= 0.0089 |
| B(11,22,33,12,13,23)= 8.1105 8.1105 6.6422 -0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621 |
| mean alpha: 0.9982 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 = 0.000000 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 = 0.009414 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: 0.7935 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.010449 r_work= 0.1072 |
| 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: 0.7938 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 = 0.000115 r_work= 0.0113 |
| B(11,22,33,12,13,23)= 5.9974 5.9974 8.8175 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.937 |
| 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 = 0.000115 r_work= 0.0113 |
| B(11,22,33,12,13,23)= 5.9974 5.9974 8.8175 0.0000 0.0000 -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.937 |
| 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 = 0.000000 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 = 0.012448 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: 0.7723 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.010826 r_work= 0.1128 |
| 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: 0.7988 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 = 0.000000 r_work= 0.0004 |
| B(11,22,33,12,13,23)= 6.9484 6.9484 6.9484 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 = 0.000000 r_work= 0.0004 |
| B(11,22,33,12,13,23)= 6.9484 6.9484 6.9484 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 = 0.000000 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 = 0.010754 r_work= 0.1124 |
| 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: 0.7994 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.006565 r_work= 0.0900 |
| 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: 0.8334 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 = 0.000001 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 5.4785 5.4785 5.4785 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 = 0.000001 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 5.4785 5.4785 5.4785 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 = 0.000000 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 = 0.006895 r_work= 0.0924 |
| 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: 0.8294 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.015922 r_work= 0.1357 |
| 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: 0.7533 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 = 0.000006 r_work= 0.0020 |
| B(11,22,33,12,13,23)= 8.6640 8.6640 8.6640 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 = 0.000006 r_work= 0.0020 |
| B(11,22,33,12,13,23)= 8.6640 8.6640 8.6640 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 = 0.000000 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 = 0.015183 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: 0.7589 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 = 0.000000 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 = 0.000000 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 = 0.000000 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: 295.50 294.50 1.00 micro-seconds/tick: 17.805
OK: scale_from_ls(): u+s,u,s: 295.50 294.50 1.00 micro-seconds/tick: 17.805
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solv
ent/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 = 0.076303 r_work= 0.2074 |
| 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: 0.9722 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 = 0.046893 r_work= 0.1829 |
| 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: 1.0113 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol= 62.19 target_w = 0.046887 r_work= 0.1827 |
| 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: 1.0113 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol= 62.19 target_w = 0.000041 r_work= 0.0032 |
| B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051 |
| mean alpha: 1.0014 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000001 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051 |
| mean alpha: 1.0014 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0002 |
| B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML min.&grid s.: u+s,u,s: 13.93 13.73 0.20 micro-seconds/tick: 11.229
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.076303 r_work= 0.2074 |
| 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: 0.9722 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol= 62.19 target_w = 0.046887 r_work= 0.1827 |
| 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: 1.0113 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol= 62.19 target_w = 0.000041 r_work= 0.0032 |
| B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051 |
| mean alpha: 1.0014 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000001 r_work= 0.0006 |
| B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051 |
| mean alpha: 1.0014 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0002 |
| B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005 |
| mean alpha: 0.9999 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| 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= 54.85 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML minimization: u+s,u,s: 16.49 16.28 0.21 micro-seconds/tick: 11.971
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.076303 r_work= 0.2074 |
| 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: 0.9722 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0005 -0.0000 12.0002 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: 19.49 19.26 0.23 micro-seconds/tick: 12.921
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.046935 r_work= 0.1827 |
| 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: 1.0111 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0005 -0.0000 12.0002 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: 22.48 22.25 0.23 micro-seconds/tick: 13.714
OK: ML fix_all 1: u+s,u,s: 22.77 22.53 0.24 micro-seconds/tick: 13.811
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.076303 r_work= 0.2074 |
| 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: 0.9722 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
OK: ML fix_all 2: u+s,u,s: 23.09 22.85 0.24 micro-seconds/tick: 13.889
OK: ML fix_all 3: u+s,u,s: 23.37 23.13 0.24 micro-seconds/tick: 13.978
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 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 = 0.000000 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 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: 25.35 25.11 0.24 micro-seconds/tick: 14.235
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol= 55.00 target_w = 0.046935 r_work= 0.1827 |
| 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: 1.0111 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0005 -0.0000 12.0002 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: 28.35 28.10 0.25 micro-seconds/tick: 14.830
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.042917 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: 1.0108 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0006 -0.0000 12.0002 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: 29.08 28.82 0.26 micro-seconds/tick: 14.963
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.026148 r_work= 0.0844 |
| 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: 0.9668 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 = 0.000007 r_work= 0.0011 |
| 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: 0.9997 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.000000 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: 31.54 31.28 0.26 micro-seconds/tick: 14.933
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.028906 r_work= 0.0895 |
| 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: 0.9634 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 = 0.000083 r_work= 0.0043 |
| 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: 1.0002 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.000000 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 = 0.000000 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: 33.45 33.18 0.27 micro-seconds/tick: 14.942
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol= 0.00 target_w = 0.075532 r_work= 0.1729 |
| 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: 0.9395 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 = 0.007489 r_work= 0.0760 |
| 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: 1.0032 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 22.17 target_w = 0.007427 r_work= 0.0750 |
| 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: 1.0022 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 22.17 target_w = 0.000038 r_work= 0.0057 |
| B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085 |
| mean alpha: 0.9986 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 19.01 target_w = 0.000001 r_work= 0.0010 |
| B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085 |
| mean alpha: 0.9980 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol= 19.01 target_w = 0.000000 r_work= 0.0003 |
| B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004 |
| mean alpha: 1.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004 |
| mean alpha: 1.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000 |
| mean alpha: 1.0000 number of alpha <= 0.0: 0 |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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 = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 |
| B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 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: 41.89 41.58 0.31 micro-seconds/tick: 15.657
OK: scale_from_ml(): u+s,u,s: 41.89 41.58 0.31 micro-seconds/tick: 15.657
endif
endif
libtbx.show_date_and_time -v
Date 2006-07-05 Time 23:35:50 PDT -0700 Seconds since the Epoch 1152167750.63