Macintosh i386 OS 10.4.9 date Tue May 29 20:31:30 PDT 2007 uname -a Darwin coral.lbl.gov 8.9.1 Darwin Kernel Version 8.9.1: Thu Feb 22 20:55:00 PST 2007; root:xnu-792.18.15~1/RELEASE_I386 i386 i386 gcc -v | & tail -1 gcc version 4.0.1 (Apple Computer, Inc. build 5250) $BUILD_PYTHON_EXE -V Python 2.5.1 libtbx.show_date_and_time -v Date 2007-05-29 Time 20:31:30 PDT -0700 Seconds since the Epoch 1180495890.27 libtbx.show_host_and_user HOST = coral.lbl.gov HOSTTYPE = intel-pc USER = rwgk PID = 15765 boost.show_platform_info __FILE__ = /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/meta_ext.cpp __DATE__ = May 23 2007 __TIME__ = 23:32:27 __i386__ __APPLE_CC__ = 5250 __GNUC__ = 4 __GNUC_MINOR__ = 0 __GNUC_PATCHLEVEL__ = 1 boost::python::cxxabi_cxa_demangle_is_broken(): false __GXX_WEAK__ = 1 __VERSION__ = 4.0.1 (Apple Computer, Inc. build 5250) PY_VERSION = 2.5.1 PYTHON_API_VERSION = 1013 sizeof(bool) = 1 sizeof(short) = 2 sizeof(int) = 4 sizeof(long) = 4 sizeof(std::size_t) = 4 sizeof(void*) = 4 sizeof(long long) = 8 sizeof(float) = 4 sizeof(double) = 8 sizeof(long double) = 16 sizeof(boost::int32_t) = 4 sizeof(boost::uint32_t) = 4 sizeof(wchar_t) = 4 sizeof(PY_UNICODE_TYPE) = 2 sys.byteorder: little import thread: OK if ( $status == 0 ) then if ( $SKIP_TESTS != 0 ) then libtbx.python $LIBTBX_DIST/run_tests.py libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/test_utils.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/utils.py ### HOST = coral.lbl.gov ### HOSTTYPE = intel-pc ### USER = rwgk ### PID = 15769 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/sge_utils.py *** JOB_ID = None *** SGE_ARCH = None *** SGE_TASK_FIRST = None *** SGE_TASK_LAST = None *** SGE_TASK_ID = None OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/introspection.py Virtual memory size: unknown Resident set size: unknown Stack size: unknown Virtual memory size: unknown approx. max: 0 Resident set size: unknown approx. max: 0 Stack size: unknown approx. max: 0 Memory total: unknown Memory free: unknown OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/easy_run.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_utils.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/math_utils.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/str_utils.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/table_utils.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_dlite.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst_tokenizer.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst.py OK libtbx.python $BOOST_ADAPTBX_DIST/run_tests.py libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rational.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rational_truediv.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_optional.py exercise_wstring: OK libtbx.python $SCITBX_DIST/run_tests.py /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_1 Total OK: 435 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_2 Total OK: 268 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_3 Total OK: 164 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_4 Total OK: 1420 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_5 Total OK: 23 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_vec3 Total OK: 59 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat3 Total OK: 82 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_sym_mat3 Total OK: 71 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat_ref Total OK: 60 /net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_accessors Total OK: 1725 /net/coral/scratch1/rwgk/auto_build/build/scitbx/serialization/tst_base_256 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_map.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_set.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_vector.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/regression_test.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_flex.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_shared.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_integer_offsets_vs_pointers.py data_size = 1000 n_repeats = 30000 use_pointers = False use_iterators = 0 time = 0.20 s overhead = 0.00 s (d[p[i]] 4.77484e-08) use_iterators = 1 time = 0.20 s overhead = 0.00 s (d[*p++] 4.77484e-08) use_pointers = True use_iterators = 0 time = 0.21 s overhead = 0.00 s (*dp[i] 4.77484e-08) use_iterators = 1 time = 0.29 s overhead = 0.00 s (**dpi++ 4.77484e-08) use_iterators = 2 time = 0.20 s overhead = 0.00 s (**dpp++ 4.77484e-08) data_size = 10000 n_repeats = 3000 use_pointers = False use_iterators = 0 time = 0.23 s overhead = 0.00 s (d[p[i]] -4.91128e-08) use_iterators = 1 time = 0.23 s overhead = 0.00 s (d[*p++] -4.91128e-08) use_pointers = True use_iterators = 0 time = 0.23 s overhead = 0.00 s (*dp[i] -4.91128e-08) use_iterators = 1 time = 0.29 s overhead = 0.00 s (**dpi++ -4.91128e-08) use_iterators = 2 time = 0.23 s overhead = 0.00 s (**dpp++ -4.91128e-08) data_size = 100000 n_repeats = 300 use_pointers = False use_iterators = 0 time = 0.31 s overhead = 0.00 s (d[p[i]] -2.70662e-07) use_iterators = 1 time = 0.32 s overhead = 0.00 s (d[*p++] -2.70662e-07) use_pointers = True use_iterators = 0 time = 0.31 s overhead = 0.00 s (*dp[i] -2.70662e-07) use_iterators = 1 time = 0.33 s overhead = 0.00 s (**dpi++ -2.70662e-07) use_iterators = 2 time = 0.30 s overhead = 0.00 s (**dpp++ -2.70662e-07) data_size = 1000000 n_repeats = 30 use_pointers = False use_iterators = 0 time = 1.52 s overhead = 0.02 s (d[p[i]] -8.27663e-07) use_iterators = 1 time = 1.54 s overhead = 0.02 s (d[*p++] -8.27663e-07) use_pointers = True use_iterators = 0 time = 1.51 s overhead = 0.02 s (*dp[i] -8.27663e-07) use_iterators = 1 time = 1.55 s overhead = 0.01 s (**dpi++ -8.27663e-07) use_iterators = 2 time = 1.50 s overhead = 0.01 s (**dpp++ -8.27663e-07) data_size = 10000000 n_repeats = 3 use_pointers = False use_iterators = 0 time = 2.02 s overhead = 0.15 s (d[p[i]] 1.05539e-06) use_iterators = 1 time = 2.03 s overhead = 0.15 s (d[*p++] 1.05539e-06) use_pointers = True use_iterators = 0 time = 2.02 s overhead = 0.15 s (*dp[i] 1.05539e-06) use_iterators = 1 time = 2.00 s overhead = 0.16 s (**dpi++ 1.05539e-06) use_iterators = 2 time = 2.03 s overhead = 0.15 s (**dpp++ 1.05539e-06) OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/matrix.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/tst_random_transform.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/tst_graph.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_math.py time_eigensystem_real_symmetric: 5.270 micro seconds unimodular range 0: count=0, time=0.00 s unimodular range 1: count=3480, time=0.00 s unimodular range 2: count=67704, time=0.02 s unimodular range 3: count=640824, time=0.18 s unimodular range 4: count=2597208, time=1.23 s OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_r3_rotation.py u+s,u,s: 8.55 8.23 0.32 micro-seconds/tick: 1.052 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_resample.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_line_search.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_gaussian.py u+s,u,s: 44.18 43.67 0.52 micro-seconds/tick: 1.825 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_quadrature.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_halton.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/tst_euler_angles.py u+s,u,s: 10.28 9.95 0.33 micro-seconds/tick: 0.477 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/tst_superpose.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/sieve_of_eratosthenes.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/minpack/tst.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/lbfgs/boost_python/tst_lbfgs.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/lbfgsb/boost_python/tst_lbfgsb.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/fftpack/boost_python/tst_fftpack.py u+s,u,s: 3.93 3.75 0.18 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/flex_array_loops.py 10.0 11.0 12.0 10.0 11.0 12.0 0 10.0 1 11.0 2 12.0 100.0 110.0 120.0 200.0 210.0 220.0 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/lbfgs_recipe.py refinery compute_functional_and_gradients callback_after_step OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/lbfgs_linear_least_squares_fit.py fit.slope: -3.14222509447 fit.y_intercept: 1.78916333554 x_obs y_obs y_calc diff 1.00 -1.38 -1.35 -0.03 2.00 -4.50 -4.50 -0.00 3.00 -7.61 -7.64 0.03 4.00 -10.80 -10.78 -0.02 5.00 -13.88 -13.92 0.04 6.00 -17.07 -17.06 -0.01 7.00 -20.21 -20.21 -0.00 8.00 -23.37 -23.35 -0.02 9.00 -26.45 -26.49 0.04 10.00 -29.66 -29.63 -0.03 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/chebyshev_lsq_example.py Trying to determine the best number of terms via cross validation techniques Fitting with 13 terms Least Squares residual: 1.975448 R2-value : 0.005521 Maximum deviation between fitted and error free data: 0.125 Mean deviation between fitted and error free data: 0.038 Maximum deviation between fitted and observed data: 0.302 Mean deviation between fitted and observed data: 0.121 Showing 10 points x y_obs y_ideal y_fit 0.010 1.385 1.195 1.291 0.099 2.146 2.061 2.175 0.188 1.038 0.814 0.775 0.277 0.464 0.448 0.480 0.366 1.944 2.025 2.038 0.455 2.315 2.322 2.295 0.545 0.927 0.980 1.035 0.634 1.369 1.301 1.297 0.723 3.060 2.931 2.945 0.812 2.715 2.646 2.636 Preparing output for loggraph in a file called chebyshev.loggraph Coefficients from weighted lsq [5.3695344892652797, -2.9433758679766178, 1.1243063909112809, -0.72523044287233585, 0.31295628703194456] Coefficients from non-weighted lsq [5.441673499739399, -2.8921863946867625, 1.3565287494405178, -0.94415558800028798, 1.0845652897062958] libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/immoptibox_ports.py u+s,u,s: 24.02 23.65 0.37 micro-seconds/tick: 1.360 libtbx.python $CCTBX_DIST/run_tests.py --Quick libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_adp_aniso_restraints.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/math/boost_python/tst_math.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_python/tst_f_model.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/array_family/boost_python/tst_flex.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/uctbx/boost_python/tst_uctbx.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_python/tst_sgtbx.py u+s,u,s: 12.08 11.62 0.47 micro-seconds/tick: 29.957 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_python/tst_N_fold_rot.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/crystal/tst_ext.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/adptbx/boost_python/tst_adptbx.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/miller/boost_python/tst_miller.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_chemical_elements.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_xray_scattering.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_henke.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_icsd_radii.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_neutron.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_sasaki.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_tiny_pse.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_wavelengths.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_python/tst_xray.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/maptbx/boost_python/tst_maptbx.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/dmtbx/boost_python/tst_dmtbx.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/translation_search/boost_python/tst_translation_search.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/geometry_restraints/tst_ext.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/adp_restraints/tst_ext.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_krivy_gruber.py --Quick OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx.py u+s,u,s: 9.40 9.00 0.40 micro-seconds/tick: 21.568 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_itvb_2001_table_a1427_hall_symbols.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_space_group_type_tidy_cb_op_t.py P 4 (No. 75) P 31 1 2 (No. 151) cb_op=x-y,-y,-z -> P 31 1 2 (a,b,c+1/6) cb_op=-y,x-y,z -> P 31 1 2 (a,b,c+1/6) cb_op=-y,-x,-z -> P 31 1 2 (a,b,c+1/3) cb_op=y,x,-z -> P 31 1 2 (a,b,c+1/3) cb_op=-x+y,-x,z -> P 31 1 2 (a,b,c+1/3) cb_op=x-y,x,z -> P 31 1 2 (a,b,c+1/3) cb_op=-x+y,y,-z -> P 31 1 2 (a,b,c+1/6) cb_op=y,-x+y,z -> P 31 1 2 (a,b,c+1/6) u+s,u,s: 7.02 6.77 0.25 micro-seconds/tick: 8.741 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_denominators.py P31 P 31 u+s,u,s: 1.07 0.72 0.35 micro-seconds/tick: 12.854 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_subgroups.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_lattice_symmetry.py bravais type: P 1 bravais type: P 1 2 1 bravais type: C 1 2 1 bravais type: P 2 2 2 bravais type: C 2 2 2 bravais type: F 2 2 2 bravais type: I 2 2 2 bravais type: P 4 2 2 bravais type: I 4 2 2 bravais type: P 6 2 2 bravais type: R 3 2 :H bravais type: P 4 3 2 bravais type: I 4 3 2 bravais type: F 4 3 2 u+s,u,s: 29.32 29.03 0.28 micro-seconds/tick: 3.536 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_adp_constraints.py P3 P 3 u+s,u,s: 1.70 1.28 0.42 micro-seconds/tick: 11.560 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_site_constraints.py u+s,u,s: 9.22 8.65 0.57 micro-seconds/tick: 2.517 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_reflection_statistics.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_harker.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_twin_target.py u+s,u,s: 95.35 94.82 0.53 micro-seconds/tick: 2.519 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/symbol_confidence.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/bravais_types.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_lookup_utils.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal.py I41/acd I 41/a c d :2 u+s,u,s: 2.08 1.63 0.45 micro-seconds/tick: 12.210 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_direct_space_asu.py I41/acd I 41/a c d :2 u+s,u,s: 8.93 8.47 0.47 micro-seconds/tick: 1.227 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_pair_asu_table.py u+s,u,s: 14.00 13.52 0.48 micro-seconds/tick: 3.291 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal_asu_clusters.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_coordination_sequences.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal_close_packing.py R-3mr time groel_sampling: 1.35 seconds R -3 m :R u+s,u,s: 4.97 4.55 0.42 micro-seconds/tick: 1.966 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray.py I41/acd concatenate inplace: OK I 41/a c d :2 u+s,u,s: 17.92 17.43 0.48 micro-seconds/tick: 5.516 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller.py P31 P 31 u+s,u,s: 6.63 5.97 0.67 micro-seconds/tick: 9.404 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_reciprocal_space_asu.py P312 P 3 1 2 u+s,u,s: 1.70 1.33 0.37 micro-seconds/tick: 11.833 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_triplet_generator.py P41 P 41 u+s,u,s: 2.05 1.60 0.45 micro-seconds/tick: 18.785 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_emma.py P31 P 31 u+s,u,s: 4.12 3.62 0.50 micro-seconds/tick: 1.616 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_find_centre_of_inversion.py P31 P 31 u+s,u,s: 2.07 1.62 0.45 micro-seconds/tick: 10.387 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_expand_to_p1.py P31 P 31 u+s,u,s: 1.97 1.52 0.45 micro-seconds/tick: 15.752 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_change_basis.py P31 P 31 u+s,u,s: 2.23 1.77 0.47 micro-seconds/tick: 7.896 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_wilson_plot.py P31 P 31 u+s,u,s: 2.28 1.82 0.47 micro-seconds/tick: 13.232 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_target_functors.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_derivatives.py P31 P 31 u+s,u,s: 11.67 11.17 0.50 micro-seconds/tick: 7.145 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_fast_gradients.py P31 P 31 u+s,u,s: 7.43 6.72 0.72 micro-seconds/tick: 42.457 from_scatterers_direct: 4 calls, 0.20 s from_scatterers_fft: 15 calls, 0.63 s gradients_direct: 23 calls, 1.58 s gradients_fft: 2 calls, 0.27 s OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_minimization.py P31 P 31 u+s,u,s: 46.42 45.72 0.70 micro-seconds/tick: 8.305 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/maptbx/tst_real_space_refinement.py u+s,u,s: 10.62 10.17 0.45 micro-seconds/tick: 12.998 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_maptbx_structure_factors.py P31 P 31 u+s,u,s: 2.15 1.68 0.47 micro-seconds/tick: 10.347 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_merge_equivalents.py P31 P 31 u+s,u,s: 2.03 1.58 0.45 micro-seconds/tick: 10.883 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_fft_map.py P31 P 31 u+s,u,s: 3.13 2.63 0.50 micro-seconds/tick: 2.485 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sampled_model_density.py P31 P 31 u+s,u,s: 5.47 4.88 0.58 micro-seconds/tick: 1.840 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_fast_nv1995.py F222 F 2 2 2 u+s,u,s: 2.43 1.97 0.47 micro-seconds/tick: 10.090 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints_lbfgs.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints_2.py u+s,u,s: 4.65 4.07 0.58 micro-seconds/tick: 2.132 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/make_cns_input.py P31 P 31 u+s,u,s: 2.00 1.55 0.45 micro-seconds/tick: 18.741 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/tst_cns_epsilon.py P31 CNS not available. libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/tst_cns_hl.py P31 CNS not available. libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/run_shelx.py P31 sh: line 1: shelxl: command not found SHELX not available. libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_pointgroup_tools.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/sub_lattice_tools.py u+s,u,s: 1.80 1.43 0.37 micro-seconds/tick: 5.644 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/cosets.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_find_best_cell.py OK libtbx.python $CCTBX_DIST/run_examples.py --Quick /net/coral/scratch1/rwgk/auto_build/build/exe_dev/cctbx.getting_started unit cell: (11,12,13,90,100,90) space group: C 1 2 1 symmetry operations: x,y,z -x,y,-z x+1/2,y+1/2,z -x+1/2,y+1/2,-z /net/coral/scratch1/rwgk/auto_build/build/exe_dev/cctbx.sym_equiv_sites unit cell: (11,12,13,90,100,90) space group: C 1 2 1 symmetry operations: x,y,z -x,y,-z x+1/2,y+1/2,z -x+1/2,y+1/2,-z original_site:(0,0.13,0.51) special_op: 0,y,1/2 is_special_position: 1 coordinates[0] = (0,0.13,0.5) coordinates[1] = (0.5,0.63,0.5) original_site:(0,0.13,0.53) special_op: x,y,z is_special_position: 0 coordinates[0] = (0,0.13,0.53) coordinates[1] = (0,0.13,-0.53) coordinates[2] = (0.5,0.63,0.53) coordinates[3] = (0.5,0.63,-0.53) libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/space_group_matrices.py P31 Space group: P 31 (No. 144) [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0] [0.0, -1.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.33333333333333331] [-1.0, 1.0, 0.0, -1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.66666666666666663] libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/analyze_adp.py Input Ucif: (0.17000000000000001, 0.17000000000000001, 0.19, 0.089999999999999997, 0, 0) Warning: ADP tensor is incompatible with site symmetry. Averaged Ucif: (0.16666666666666666, 0.16666666666666666, 0.18999999999999995, 0.083333333333333329, 0.0, 0.0) Eigenvectors and values: v=(0.00000 -0.00000 1.00000) lambda=0.1900 v=(0.90954 -0.41561 -0.00000) lambda=0.1667 v=(0.41561 0.90954 0.00000) lambda=0.1667 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/g_exp_i_partial_derivatives.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_exp_i_alpha_derivatives.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_g_exp_i_alpha_derivatives.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_2.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_3.py P31 P 31 u+s,u,s: 22.83 22.35 0.48 micro-seconds/tick: 0.508 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_4.py --tag=internal P 1 strudat tag: EDI u+s,u,s: 16.52 16.03 0.48 micro-seconds/tick: 0.521 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/site_derivatives.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/u_star_derivatives.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/sites_derivatives.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/sites_least_squares_derivatives.py OK libtbx.python /net/coral/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/coral/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, Ustar as Uiso Hg1 Hg 2 ( 0.8444 0.7580 0.4206) 1.00 0.0000 [ - ] 1.01997 0.00000 0.51804 0.00000 0.0579313 0.50000 0.51989 0.00000 0.0458863 0.00000 0.01467 0.00000 0.0423267 0.43849 0.73176 0.30706 0.0417496 0.43522 0.29739 0.31214 0.0285953 0.50000 0.01661 0.50000 0.0275397 0.00000 0.38158 0.50000 0.0236526 -0.00462 0.01598 0.30704 0.0109534 0.50000 0.03812 1.00000 u+s,u,s: 1.95 1.50 0.45 micro-seconds/tick: 18.900 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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, 2.649 fudge factor, phase difference, map skewness: 0.10, 9.47, 2.503 fudge factor, phase difference, map skewness: 0.20, 18.51, 2.158 fudge factor, phase difference, map skewness: 0.30, 26.48, 1.71 fudge factor, phase difference, map skewness: 0.40, 36.61, 1.041 fudge factor, phase difference, map skewness: 0.50, 43.81, 0.7098 fudge factor, phase difference, map skewness: 0.60, 52.56, 0.2989 fudge factor, phase difference, map skewness: 0.70, 62.43, 0.09379 fudge factor, phase difference, map skewness: 0.80, 69.60, 0.08397 fudge factor, phase difference, map skewness: 0.90, 82.95, -0.0431 fudge factor, phase difference, map skewness: 1.00, 95.35, 0.04487 Number of scatterers: 20 At special positions: 0 Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90) Space group: C 1 2 1 (No. 5) Miller array info: None Observation type: None Type of data: complex_double, size=338 Type of sigmas: None Number of Miller indices: 338 Anomalous flag: False Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90) Space group: C 1 2 1 (No. 5) fudge factor, phase difference, map skewness: 0.00, 0.00, 2.839 fudge factor, phase difference, map skewness: 0.10, 7.70, 2.715 fudge factor, phase difference, map skewness: 0.20, 17.59, 2.268 fudge factor, phase difference, map skewness: 0.30, 25.46, 1.888 fudge factor, phase difference, map skewness: 0.40, 37.52, 1.085 fudge factor, phase difference, map skewness: 0.50, 43.53, 1.036 fudge factor, phase difference, map skewness: 0.60, 52.63, 0.3171 fudge factor, phase difference, map skewness: 0.70, 63.98, 0.09195 fudge factor, phase difference, map skewness: 0.80, 73.85, 0.09011 fudge factor, phase difference, map skewness: 0.90, 79.02, -0.01038 fudge factor, phase difference, map skewness: 1.00, 89.35, -0.1052 Number of scatterers: 20 At special positions: 0 Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90) Space group: P 21 21 21 (No. 19) Miller array info: None Observation type: None Type of data: complex_double, size=390 Type of sigmas: None Number of Miller indices: 390 Anomalous flag: False Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90) Space group: P 21 21 21 (No. 19) fudge factor, phase difference, map skewness: 0.00, 0.00, 2.495 fudge factor, phase difference, map skewness: 0.10, 7.81, 2.318 fudge factor, phase difference, map skewness: 0.20, 19.28, 1.727 fudge factor, phase difference, map skewness: 0.30, 27.13, 1.34 fudge factor, phase difference, map skewness: 0.40, 34.94, 0.8913 fudge factor, phase difference, map skewness: 0.50, 45.39, 0.5913 fudge factor, phase difference, map skewness: 0.60, 56.67, 0.1322 fudge factor, phase difference, map skewness: 0.70, 57.98, 0.09001 fudge factor, phase difference, map skewness: 0.80, 70.26, 0.1209 fudge factor, phase difference, map skewness: 0.90, 81.99, -0.01677 fudge factor, phase difference, map skewness: 1.00, 89.24, 0.02499 Number of scatterers: 20 At special positions: 1 Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120) Space group: R 3 2 :H (No. 155) Miller array info: None Observation type: None Type of data: complex_double, size=371 Type of sigmas: None Number of Miller indices: 371 Anomalous flag: False Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120) Space group: R 3 2 :H (No. 155) fudge factor, phase difference, map skewness: 0.00, 0.00, 2.634 fudge factor, phase difference, map skewness: 0.10, 10.68, 2.245 fudge factor, phase difference, map skewness: 0.20, 14.12, 2.206 fudge factor, phase difference, map skewness: 0.30, 27.10, 1.44 fudge factor, phase difference, map skewness: 0.40, 34.39, 0.9973 fudge factor, phase difference, map skewness: 0.50, 48.76, 0.5052 fudge factor, phase difference, map skewness: 0.60, 51.14, 0.2198 fudge factor, phase difference, map skewness: 0.70, 57.86, 0.07962 fudge factor, phase difference, map skewness: 0.80, 70.29, -0.1442 fudge factor, phase difference, map skewness: 0.90, 83.72, -0.0139 fudge factor, phase difference, map skewness: 1.00, 86.79, -0.01159 Number of scatterers: 20 At special positions: 2 Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90) Space group: F 4 3 2 (No. 209) Miller array info: None Observation type: None Type of data: complex_double, size=434 Type of sigmas: None Number of Miller indices: 434 Anomalous flag: False Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90) Space group: F 4 3 2 (No. 209) fudge factor, phase difference, map skewness: 0.00, 0.00, 3.139 fudge factor, phase difference, map skewness: 0.10, 7.61, 2.694 fudge factor, phase difference, map skewness: 0.20, 18.71, 1.966 fudge factor, phase difference, map skewness: 0.30, 29.53, 1.298 fudge factor, phase difference, map skewness: 0.40, 35.33, 1.241 fudge factor, phase difference, map skewness: 0.50, 48.37, 0.6402 fudge factor, phase difference, map skewness: 0.60, 61.04, 0.2343 fudge factor, phase difference, map skewness: 0.70, 64.66, 0.06131 fudge factor, phase difference, map skewness: 0.80, 68.69, -0.04911 fudge factor, phase difference, map skewness: 0.90, 80.11, 0.08779 fudge factor, phase difference, map skewness: 1.00, 90.93, 0.01387 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/site_symmetry_table.py 0,0,0 1/2,1/2,1/2 x,y,z OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/adp_symmetry_constraints.py OK libtbx.python /net/coral/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: 2.44425 functional: 0.0197091 gradient norm: 1.24135 LBFGS step functional: 0.0103005 gradient norm: 0.846735 LBFGS step functional: 0.00286258 gradient norm: 0.33518 LBFGS step functional: 0.00135783 gradient norm: 0.074807 LBFGS step functional: 0.00126888 gradient norm: 0.0240333 LBFGS step functional: 0.00125005 gradient norm: 0.0241467 LBFGS step functional: 0.00115246 gradient norm: 0.0586706 LBFGS step functional: 0.000998979 gradient norm: 0.066586 LBFGS step functional: 0.00289856 gradient norm: 0.873263 functional: 0.000926905 gradient norm: 0.164675 LBFGS step functional: 0.000721104 gradient norm: 0.10673 LBFGS step functional: 0.000496383 gradient norm: 0.0156638 LBFGS step functional: 0.000436098 gradient norm: 0.0187088 LBFGS step functional: 0.000405012 gradient norm: 0.0141627 LBFGS step functional: 0.000437225 gradient norm: 0.0606777 functional: 0.00040312 gradient norm: 0.0132962 LBFGS step functional: 0.000400413 gradient norm: 0.00486466 LBFGS step functional: 0.000400027 gradient norm: 0.00909827 LBFGS step functional: 0.000399624 gradient norm: 0.00699384 LBFGS step functional: 0.000398288 gradient norm: 0.00462512 LBFGS step functional: 0.000395684 gradient norm: 0.00493163 LBFGS step functional: 0.000391549 gradient norm: 0.00839464 LBFGS step functional: 0.000397074 gradient norm: 0.0313135 functional: 0.000389326 gradient norm: 0.00955132 LBFGS step functional: 0.000387578 gradient norm: 0.0299205 LBFGS step functional: 0.000384514 gradient norm: 0.00250495 LBFGS step functional: 0.000384214 gradient norm: 0.00179273 LBFGS step functional: 0.000384067 gradient norm: 0.001681 LBFGS step functional: 0.000383912 gradient norm: 0.00139496 LBFGS step ( 0, 1, 1) 8.81 - 8.81 = 0.00 ( 0, 0, 2) 12.23 - 12.23 = 0.00 ( 0, 2, 0) 12.71 - 12.71 = 0.00 ( 1, 1, 0) 12.97 - 12.97 = 0.00 ( 0, 1, 2) 13.79 - 13.79 = 0.00 ( 0, 2, 1) 14.11 - 14.11 = -0.00 ( 1, 1, 1) 14.35 - 14.34 = 0.01 ( 1, 0, 2) 16.68 - 16.68 = 0.00 ( 1, 2, 0) 17.03 - 17.04 = -0.01 ( 0, 2, 2) 17.67 - 17.67 = -0.00 ( 1, 1, 2) 17.86 - 17.86 = 0.00 ( 0, 1, 3) 19.47 - 19.47 = 0.00 ( 1, 2, 2) 21.03 - 21.02 = 0.01 ( 1, 3, 0) 22.26 - 22.26 = 0.00 ( 0, 2, 3) 22.41 - 22.41 = -0.00 ( 1, 1, 3) 22.56 - 22.56 = -0.00 ( 2, 0, 0) 22.72 - 22.71 = 0.01 ( 1, 3, 1) 23.10 - 23.10 = 0.00 ( 2, 1, 1) 24.40 - 24.40 = -0.00 ( 0, 0, 4) 24.60 - 24.60 = -0.00 ( 1, 2, 3) 25.17 - 25.17 = 0.00 ( 0, 1, 4) 25.43 - 25.43 = 0.00 ( 2, 0, 2) 25.87 - 25.87 = -0.00 ( 2, 2, 0) 26.11 - 26.11 = 0.00 ( 0, 4, 1) 26.32 - 26.32 = -0.00 ( 2, 1, 2) 26.66 - 26.66 = -0.00 ( 2, 2, 1) 26.84 - 26.84 = 0.00 ( 1, 0, 4) 27.15 - 27.14 = 0.01 ( 0, 2, 4) 27.78 - 27.78 = -0.00 ( 1, 1, 4) 27.90 - 27.90 = -0.00 ( 0, 4, 2) 28.44 - 28.44 = -0.00 ( 1, 4, 1) 28.72 - 28.72 = -0.00 ( 2, 2, 2) 28.92 - 28.92 = -0.00 ( 1, 3, 3) 29.02 - 29.02 = 0.00 ( 2, 1, 3) 30.08 - 30.08 = -0.00 ( 2, 3, 1) 30.49 - 30.49 = -0.00 ( 1, 4, 2) 30.69 - 30.69 = 0.00 ( 0, 3, 4) 31.34 - 31.34 = 0.00 ( 0, 1, 5) 31.56 - 31.56 = -0.00 ( 2, 2, 3) 32.12 - 32.12 = 0.00 (7.82934, 13.9295, 14.4747, 89.9925, 89.9881, 89.9857) u+s,u,s: 0.68 0.45 0.23 micro-seconds/tick: 15.671 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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) 0.219303858354 asu a: (1, 2, 3) 0.778915831523 asu a: (2, 3, 4) 0.508356891714 asu a: (3, 4, 5) 0.28695600136 asu a: (4, 5, 6) 0.0179399042539 asu b: (5, 6, 7) 0.363291877954 asu b: (0, 1, 2) 0.457239616905 asu b: (3, 4, 5) 0.432315374518 asu b: (1, 2, 3) 0.147730528128 asu b: (4, 5, 6) 0.228381824994 common a: (0, 1, 2) 0.219303858354 common a: (3, 4, 5) 0.28695600136 common a: (1, 2, 3) 0.778915831523 common a: (4, 5, 6) 0.0179399042539 common b: (0, 1, 2) 0.457239616905 common b: (3, 4, 5) 0.432315374518 common b: (1, 2, 3) 0.147730528128 common b: (4, 5, 6) 0.228381824994 lone a: (2, 3, 4) 0.508356891714 lone b: (5, 6, 7) 0.363291877954 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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, Ustar as Uiso Se1 Se 3 ( 0.7624 0.5887 0.3937) 1.00 0.0000 [ - ] Se2 Se 3 ( 0.2813 0.9896 0.9449) 1.00 0.0000 [ - ] Se3 Se 3 ( 0.4853 0.8980 0.4707) 1.00 0.0000 [ - ] Interatomic distances: Se1 pair count: 3 << 0.7624, 0.5887, 0.3937>> Se2: 1.5428 ( 0.7083, 0.7187, 0.6116) Se3: 2.2165 ( 0.4127, 0.5147, 0.1374) Se2: 2.4626 ( 1.0104, 0.2917, 0.2782) Se2 pair count: 3 << 0.2813, 0.9896, 0.9449>> Se1: 1.5428 ( 0.4113, 1.1737, 0.7270) Se3: 1.9393 ( 0.1020, 0.5873, 0.8040) Se1: 2.4626 ( 0.8263, 1.2376, 1.0604) Se3 pair count: 2 << 0.4853, 0.8980, 0.4707>> Se2: 1.9393 ( 0.7083, 0.7187, 0.6116) Se1: 2.2165 ( 0.4113, 1.1737, 0.7270) ===================================================== Other hand with sites flipped and space group changed ===================================================== Number of scatterers: 3 At special positions: 0 Unit cell: (5, 5, 6, 90, 90, 120) Space group: P 32 (No. 145) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Se1 Se 3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 [ - ] Se2 Se 3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 [ - ] Se3 Se 3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 [ - ] Interatomic distances: Se1 pair count: 3 << -0.7624, -0.5887, -0.3937>> Se2: 1.5428 ( -0.7083, -0.7187, -0.6116) Se3: 2.2165 ( -0.4127, -0.5147, -0.1374) Se2: 2.4626 ( -1.0104, -0.2917, -0.2782) Se2 pair count: 3 << -0.2813, -0.9896, -0.9449>> Se1: 1.5428 ( -0.4113, -1.1737, -0.7270) Se3: 1.9393 ( -0.1020, -0.5873, -0.8040) Se1: 2.4626 ( -0.8263, -1.2376, -1.0604) Se3 pair count: 2 << -0.4853, -0.8980, -0.4707>> Se2: 1.9393 ( -0.7083, -0.7187, -0.6116) Se1: 2.2165 ( -0.4113, -1.1737, -0.7270) ================================== Other hand with sites flipped only ================================== Number of scatterers: 3 At special positions: 0 Unit cell: (5, 5, 6, 90, 90, 120) Space group: P 31 (No. 144) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Se1 Se 3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 [ - ] Se2 Se 3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 [ - ] Se3 Se 3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 [ - ] Interatomic distances: Se1 pair count: 2 << -0.7624, -0.5887, -0.3937>> Se2: 1.0731 ( -0.7083, -0.7187, -0.2782) Se3: 2.2936 ( -1.1020, -0.5873, -0.1374) Se2 pair count: 2 << -0.2813, -0.9896, -0.9449>> Se1: 1.0731 ( -0.4113, -1.1737, -1.0604) Se3: 2.0929 ( -0.1020, -0.5873, -1.1374) Se3 pair count: 2 << -0.4853, -0.8980, -0.4707>> Se2: 2.0929 ( -0.7083, -0.7187, -0.2782) Se1: 2.2936 ( -0.8263, -1.2376, -0.7270) libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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/coral/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, Ustar as Uiso Cr1 Cr 12 ( 0.0000 0.0000 0.3476) 1.00 0.0000 [ - ] O1 O 18 ( 0.3058 0.0000 0.2500) 1.00 0.0000 [ - ] Cr1 pair count: 6 << 0.0000, 0.0000, 0.3476>> O1: 1.9654 ( 0.0275, -0.3333, 0.4167) O1: 1.9654 sym. equiv. ( 0.3333, 0.3608, 0.4167) O1: 1.9654 sym. equiv. ( -0.3608, -0.0275, 0.4167) O1: 2.0157 ( 0.3058, 0.0000, 0.2500) O1: 2.0157 sym. equiv. ( 0.0000, 0.3058, 0.2500) O1: 2.0157 sym. equiv. ( -0.3058, -0.3058, 0.2500) O1 pair count: 4 << 0.3058, 0.0000, 0.2500>> Cr1: 1.9654 ( 0.3333, -0.3333, 0.3191) Cr1: 1.9654 sym. equiv. ( 0.6667, 0.3333, 0.1809) Cr1: 2.0157 ( 0.0000, 0.0000, 0.3476) Cr1: 2.0157 sym. equiv. ( 0.0000, 0.0000, 0.1524) Number of scatterers: 2 At special positions: 2 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: R -3 c :R (No. 167) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Cr1 Cr 4 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ] O1 O 6 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ] Number of scatterers: 10 At special positions: 0 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: P 1 (No. 1) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Cr1 Cr 1 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ] Cr1 Cr 1 ( 0.1524 0.1524 0.1524) 1.00 0.0000 [ - ] Cr1 Cr 1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 [ - ] Cr1 Cr 1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 [ - ] O1 O 1 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ] O1 O 1 ( 0.2500 0.5558 -0.0558) 1.00 0.0000 [ - ] O1 O 1 (-0.0558 0.2500 0.5558) 1.00 0.0000 [ - ] O1 O 1 (-0.5558 0.0558 -0.2500) 1.00 0.0000 [ - ] O1 O 1 (-0.2500 -0.5558 0.0558) 1.00 0.0000 [ - ] O1 O 1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 [ - ] OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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, Ustar as Uiso Cr1 Cr 12 ( 0.0000 0.0000 0.3476) 1.00 0.0000 [ - ] O1 O 18 ( 0.3058 0.0000 0.2500) 1.00 0.0000 [ - ] Cr1 pair count: 6 << 0.0000, 0.0000, 0.3476>> O1: 1.9654 ( 0.0275, -0.3333, 0.4167) O1: 1.9654 sym. equiv. ( 0.3333, 0.3608, 0.4167) O1: 1.9654 sym. equiv. ( -0.3608, -0.0275, 0.4167) O1: 2.0157 ( 0.3058, 0.0000, 0.2500) O1: 2.0157 sym. equiv. ( 0.0000, 0.3058, 0.2500) O1: 2.0157 sym. equiv. ( -0.3058, -0.3058, 0.2500) O1 pair count: 4 << 0.3058, 0.0000, 0.2500>> Cr1: 1.9654 ( 0.3333, -0.3333, 0.3191) Cr1: 1.9654 sym. equiv. ( 0.6667, 0.3333, 0.1809) Cr1: 2.0157 ( 0.0000, 0.0000, 0.3476) Cr1: 2.0157 sym. equiv. ( 0.0000, 0.0000, 0.1524) Number of scatterers: 2 At special positions: 2 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: R -3 c :R (No. 167) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Cr1 Cr 4 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ] O1 O 6 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ] Number of scatterers: 10 At special positions: 0 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: P 1 (No. 1) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Cr1 Cr 1 ( 0.3476 0.3476 0.3476) 1.00 0.0000 [ - ] Cr1 Cr 1 ( 0.1524 0.1524 0.1524) 1.00 0.0000 [ - ] Cr1 Cr 1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 [ - ] Cr1 Cr 1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 [ - ] O1 O 1 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 [ - ] O1 O 1 ( 0.2500 0.5558 -0.0558) 1.00 0.0000 [ - ] O1 O 1 (-0.0558 0.2500 0.5558) 1.00 0.0000 [ - ] O1 O 1 (-0.5558 0.0558 -0.2500) 1.00 0.0000 [ - ] O1 O 1 (-0.2500 -0.5558 0.0558) 1.00 0.0000 [ - ] O1 O 1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 [ - ] Cr1 pair count: 6 << 0.3476, 0.3476, 0.3476>> O1: 1.9654 ( 0.4442, 0.0558, 0.7500) O1: 1.9654 ( 0.7500, 0.4442, 0.0558) O1: 1.9654 ( 0.0558, 0.7500, 0.4442) O1: 2.0157 ( 0.2500, 0.5558, -0.0558) O1: 2.0157 ( -0.0558, 0.2500, 0.5558) O1: 2.0157 ( 0.5558, -0.0558, 0.2500) Cr1 pair count: 6 << 0.1524, 0.1524, 0.1524>> O1: 1.9654 ( 0.0558, -0.2500, 0.4442) O1: 1.9654 ( 0.4442, 0.0558, -0.2500) O1: 1.9654 ( -0.2500, 0.4442, 0.0558) O1: 2.0157 ( 0.2500, 0.5558, -0.0558) O1: 2.0157 ( -0.0558, 0.2500, 0.5558) O1: 2.0157 ( 0.5558, -0.0558, 0.2500) Cr1 pair count: 6 << -0.3476, -0.3476, -0.3476>> O1: 1.9654 ( -0.4442, -0.0558, -0.7500) O1: 1.9654 ( -0.7500, -0.4442, -0.0558) O1: 1.9654 ( -0.0558, -0.7500, -0.4442) O1: 2.0157 ( -0.2500, -0.5558, 0.0558) O1: 2.0157 ( 0.0558, -0.2500, -0.5558) O1: 2.0157 ( -0.5558, 0.0558, -0.2500) Cr1 pair count: 6 << -0.1524, -0.1524, -0.1524>> O1: 1.9654 ( -0.0558, 0.2500, -0.4442) O1: 1.9654 ( -0.4442, -0.0558, 0.2500) O1: 1.9654 ( 0.2500, -0.4442, -0.0558) O1: 2.0157 ( -0.2500, -0.5558, 0.0558) O1: 2.0157 ( 0.0558, -0.2500, -0.5558) O1: 2.0157 ( -0.5558, 0.0558, -0.2500) O1 pair count: 4 << 0.5558, -0.0558, 0.2500>> Cr1: 1.9654 ( 0.6524, -0.3476, 0.6524) Cr1: 1.9654 ( 0.8476, -0.1524, -0.1524) Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476) Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524) O1 pair count: 4 << 0.2500, 0.5558, -0.0558>> Cr1: 1.9654 ( 0.6524, 0.6524, -0.3476) Cr1: 1.9654 ( -0.1524, 0.8476, -0.1524) Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476) Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524) O1 pair count: 4 << -0.0558, 0.2500, 0.5558>> Cr1: 1.9654 ( -0.1524, -0.1524, 0.8476) Cr1: 1.9654 ( -0.3476, 0.6524, 0.6524) Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476) Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524) O1 pair count: 4 << -0.5558, 0.0558, -0.2500>> Cr1: 1.9654 ( -0.6524, 0.3476, -0.6524) Cr1: 1.9654 ( -0.8476, 0.1524, 0.1524) Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476) Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524) O1 pair count: 4 << -0.2500, -0.5558, 0.0558>> Cr1: 1.9654 ( -0.6524, -0.6524, 0.3476) Cr1: 1.9654 ( 0.1524, -0.8476, 0.1524) Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476) Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524) O1 pair count: 4 << 0.0558, -0.2500, -0.5558>> Cr1: 1.9654 ( 0.1524, 0.1524, -0.8476) Cr1: 1.9654 ( 0.3476, -0.6524, -0.6524) Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476) Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524) Coordination sequences for ICSD structure Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] TD10: 1345.00 Coordination sequences for P1 structure Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] TD10: 1345.00 (2, 2, 2) 86.0508424883 86.0508424883 (4, 4, 4) 113.047557719 113.047557719 (3, 2, 3) 40.4154044721 40.4154044721 (3, 3, 2) 40.4154044721 40.4154044721 (2, 3, 3) 40.4154044721 40.4154044721 (1, 0, 1) 95.4889181855 95.4889181855 (1, 1, 0) 95.4889181855 95.4889181855 (0, 1, 1) 95.4889181855 95.4889181855 (2, 1, 1) 162.211900743 162.211900743 (1, 1, 2) 162.211900743 162.211900743 (1, 2, 1) 162.211900743 162.211900743 (4, 3, 3) 155.00906081 155.00906081 (3, 3, 4) 155.00906081 155.00906081 (3, 4, 3) 155.00906081 155.00906081 (0, -1, 1) 169.838481281 169.838481281 (-1, 0, 1) 169.838481281 169.838481281 (1, -1, 0) 169.838481281 169.838481281 (2, 1, 0) 77.6623864446 77.6623864446 (1, 0, 2) 77.6623864446 77.6623864446 (0, 2, 1) 77.6623864446 77.6623864446 (1, 2, 0) 77.6623864446 77.6623864446 (0, 1, 2) 77.6623864446 77.6623864446 (2, 0, 1) 77.6623864446 77.6623864446 (3, 2, 1) 190.423823139 190.423823139 (2, 1, 3) 190.423823139 190.423823139 (1, 3, 2) 190.423823139 190.423823139 (2, 3, 1) 190.423823139 190.423823139 (1, 2, 3) 190.423823139 190.423823139 (3, 1, 2) 190.423823139 190.423823139 (4, 3, 2) 47.1902503064 47.1902503064 (3, 2, 4) 47.1902503064 47.1902503064 (2, 4, 3) 47.1902503064 47.1902503064 (3, 4, 2) 47.1902503064 47.1902503064 (2, 3, 4) 47.1902503064 47.1902503064 (4, 2, 3) 47.1902503064 47.1902503064 (5, 4, 3) 38.7011643914 38.7011643914 (4, 3, 5) 38.7011643914 38.7011643914 (3, 5, 4) 38.7011643914 38.7011643914 (4, 5, 3) 38.7011643914 38.7011643914 (3, 4, 5) 38.7011643914 38.7011643914 (5, 3, 4) 38.7011643914 38.7011643914 (4, 2, 4) 126.854496289 126.854496289 (4, 4, 2) 126.854496289 126.854496289 (2, 4, 4) 126.854496289 126.854496289 (2, 0, 2) 159.758114444 159.758114444 (2, 2, 0) 159.758114444 159.758114444 (0, 2, 2) 159.758114444 159.758114444 (2, 0, 0) 52.4585599646 52.4585599646 (0, 0, 2) 52.4585599646 52.4585599646 (0, 2, 0) 52.4585599646 52.4585599646 (4, 2, 2) 19.175305094 19.175305094 (2, 2, 4) 19.175305094 19.175305094 (2, 4, 2) 19.175305094 19.175305094 (3, 1, 4) 22.6189348657 22.6189348657 (4, 3, 1) 22.6189348657 22.6189348657 (1, 4, 3) 22.6189348657 22.6189348657 (1, 3, 4) 22.6189348657 22.6189348657 (3, 4, 1) 22.6189348657 22.6189348657 (4, 1, 3) 22.6189348657 22.6189348657 (2, 0, 3) 16.0896242359 16.0896242359 (3, 2, 0) 16.0896242359 16.0896242359 (0, 3, 2) 16.0896242359 16.0896242359 (0, 2, 3) 16.0896242359 16.0896242359 (2, 3, 0) 16.0896242359 16.0896242359 (3, 0, 2) 16.0896242359 16.0896242359 (-1, -2, 1) 53.0970522234 53.0970522234 (1, -1, 2) 53.0970522234 53.0970522234 (-1, 2, 1) 53.0970522234 53.0970522234 (-1, 1, 2) 53.0970522234 53.0970522234 (2, -1, 1) 53.0970522234 53.0970522234 (-2, -1, 1) 53.0970522234 53.0970522234 (0, -1, 2) 18.7461313511 18.7461313511 (0, -2, 1) 18.7461313511 18.7461313511 (-2, 0, 1) 18.7461313511 18.7461313511 (1, -2, 0) 18.7461313511 18.7461313511 (-1, 0, 2) 18.7461313511 18.7461313511 (2, -1, 0) 18.7461313511 18.7461313511 (3, 1, 0) 132.488142531 132.488142531 (1, 0, 3) 132.488142531 132.488142531 (0, 3, 1) 132.488142531 132.488142531 (1, 3, 0) 132.488142531 132.488142531 (0, 1, 3) 132.488142531 132.488142531 (3, 0, 1) 132.488142531 132.488142531 (4, 2, 1) 14.1831500279 14.1831500279 (2, 1, 4) 14.1831500279 14.1831500279 (1, 4, 2) 14.1831500279 14.1831500279 (2, 4, 1) 14.1831500279 14.1831500279 (1, 2, 4) 14.1831500279 14.1831500279 (4, 1, 2) 14.1831500279 14.1831500279 (5, 3, 2) 121.452908825 121.452908825 (3, 2, 5) 121.452908825 121.452908825 (2, 5, 3) 121.452908825 121.452908825 (3, 5, 2) 121.452908825 121.452908825 (2, 3, 5) 121.452908825 121.452908825 (5, 2, 3) 121.452908825 121.452908825 (0, -2, 2) 121.476041154 121.476041154 (-2, 0, 2) 121.476041154 121.476041154 (2, -2, 0) 121.476041154 121.476041154 (1, -1, 3) 39.0693132248 39.0693132248 (-1, 3, 1) 39.0693132248 39.0693132248 (-1, -3, 1) 39.0693132248 39.0693132248 (-3, -1, 1) 39.0693132248 39.0693132248 (-1, 1, 3) 39.0693132248 39.0693132248 (3, -1, 1) 39.0693132248 39.0693132248 (4, 2, 0) 133.588352208 133.588352208 (2, 0, 4) 133.588352208 133.588352208 (0, 4, 2) 133.588352208 133.588352208 (2, 4, 0) 133.588352208 133.588352208 (0, 2, 4) 133.588352208 133.588352208 (4, 0, 2) 133.588352208 133.588352208 (3, 0, 3) 75.3123159831 75.3123159831 (3, 3, 0) 75.3123159831 75.3123159831 (0, 3, 3) 75.3123159831 75.3123159831 (-1, -1, 2) 219.874202958 219.874202958 (1, -2, 1) 219.874202958 219.874202958 (-2, 1, 1) 219.874202958 219.874202958 (4, 1, 1) 75.3123159831 75.3123159831 (1, 1, 4) 75.3123159831 75.3123159831 (1, 4, 1) 75.3123159831 75.3123159831 (3, 0, 4) 7.74006832091 7.74006832091 (4, 3, 0) 7.74006832091 7.74006832091 (0, 4, 3) 7.74006832091 7.74006832091 (0, 3, 4) 7.74006832091 7.74006832091 (3, 4, 0) 7.74006832091 7.74006832091 (4, 0, 3) 7.74006832091 7.74006832091 (-2, -3, 1) 92.880272839 92.880272839 (2, -1, 3) 92.880272839 92.880272839 (-1, 3, 2) 92.880272839 92.880272839 (-1, 2, 3) 92.880272839 92.880272839 (3, -1, 2) 92.880272839 92.880272839 (-3, -2, 1) 92.880272839 92.880272839 (-1, -2, 2) 9.22539071273 9.22539071273 (1, -2, 2) 9.22539071273 9.22539071273 (-2, 2, 1) 9.22539071273 9.22539071273 (-2, 1, 2) 9.22539071273 9.22539071273 (2, -2, 1) 9.22539071273 9.22539071273 (-2, -1, 2) 9.22539071273 9.22539071273 (0, -1, 3) 58.7597521751 58.7597521751 (0, -3, 1) 58.7597521751 58.7597521751 (-3, 0, 1) 58.7597521751 58.7597521751 (1, -3, 0) 58.7597521751 58.7597521751 (-1, 0, 3) 58.7597521751 58.7597521751 (3, -1, 0) 58.7597521751 58.7597521751 (4, 1, 0) 8.38469863314 8.38469863314 (1, 0, 4) 8.38469863314 8.38469863314 (0, 4, 1) 8.38469863314 8.38469863314 (1, 4, 0) 8.38469863314 8.38469863314 (0, 1, 4) 8.38469863314 8.38469863314 (4, 0, 1) 8.38469863314 8.38469863314 (-2, -2, 2) 63.3334064079 63.3334064079 (2, -2, 2) 63.3334064079 63.3334064079 (-2, 2, 2) 63.3334064079 63.3334064079 (4, 0, 0) 76.9075882126 76.9075882126 (0, 0, 4) 76.9075882126 76.9075882126 (0, 4, 0) 76.9075882126 76.9075882126 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/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/coral/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/coral/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/phenix_regression/cctbx/web/[a-z]* | grep -i error cctbx Error: Brick is not available for the given space group representation. libtbx.python $IOTBX_DIST/run_tests.py --Quick libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_wildcard.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_simple_parser.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phil.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_crystal_symmetry_from_any.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/kriber/tst_strudat.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/hybrid_36.py exercise OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/pdb/tst_ext.py time hy36recode_width_4_all: 0.37 s (0.150 micro s per encode-decode cycle) u+s,u,s: 4.10 3.55 0.55 micro-seconds/tick: 2.318 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_atom_name_interpretation.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_pdb.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/space_group_symbols.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/tst_cns.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/tst_merge.py P31 P 31 u+s,u,s: 2.18 1.72 0.47 micro-seconds/tick: 5.060 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/no_merge_original_index.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/mtz/tst_ext.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/extract_from_symop_lib.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/tst.py P31 P 31 u+s,u,s: 2.85 2.35 0.50 micro-seconds/tick: 5.553 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_reflection_file_utils.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/tst_adsc.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/tst_debug_write.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/xplor/tst_xplormap.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phases.py P31 Writing tmp.pdb Writing: tmp.phs OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/regression/tst_reflection_statistics.py Fdd2 P31m F d d 2 P 3 1 m u+s,u,s: 17.57 15.97 1.60 micro-seconds/tick: 10.231 OK libtbx.python $PYCIFRW_DIST/example_quartz.py Quartz Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120) Space group: P 62 2 2 (No. 180) Number of scatterers: 2 At special positions: 2 Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120) Space group: P 62 2 2 (No. 180) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Si Si 3 ( 0.5000 0.0000 0.0000) 1.00 0.0000 [ - ] O O 6 ( 0.4152 0.2076 0.1667) 1.00 0.0000 [ - ] Miller array info: None Observation type: None Type of data: double, size=7 Type of sigmas: None Number of Miller indices: 7 Anomalous flag: False Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120) Space group: P 62 2 2 (No. 180) (1, 0, 0) 16.3411903973 (1, 0, 1) 36.7174676184 (1, 0, 2) 6.95481744834 (1, 1, 0) 14.6833934028 (1, 1, 1) 0.494136411192 (2, 0, 0) 14.7292081893 (2, 0, 1) 12.9597677572 OK libtbx.python $CLIPPER_ADAPTBX_DIST/clipper/tst_sigmaa.py P 1 P -1 P 1 2 1 C 1 2/c 1 P 2 2 2 I m m a P 4 P 41 I 41/a c d :2 P 3 P 31 P 3 1 m R -3 c :H P 6 P 63/m m c P 2 3 I a -3 d I 4/m c m (a+b-1/6,-a+b,c+1/4) u+s,u,s: 4.90 4.37 0.53 micro-seconds/tick: 28.006 libtbx.python $MMTBX_DIST/run_tests.py --Quick libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/rotamer/rotamer_eval.py Skipping exercise(): rotarama_data directory not available OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/real_space/tst.py OK: real_space: u+s,u,s: 167.67 160.75 6.92 micro-seconds/tick: 960.796 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dbe/tst_dbe.py >>> Adding BDE.......... Total number of DBE built: 45 bond: 40 ring centers: 1 lone pairs: 4 covalent bonds: 40 non-H covalent bonds: 21 DBE scattering dictionaries: Number of scattering types: 10 Type Number sf(0) Gaussians D1 11 0.22 1 D5 6 0.20 1 D2 5 0.16 1 D4 5 0.14 1 D8 4 0.11 1 D3 3 0.09 1 D6 5 0.08 1 D7 1 0.07 1 D10 4 0.05 1 D9 1 -0.30 1 sf(0) = scattering factor at diffraction angle 0. HETATM 1 D7 DBE 1 1.630 -1.554 -1.815 1.00 1.26 D7 HETATM 2 D3 DBE 2 2.387 -2.396 -1.821 1.00 1.34 D3 HETATM 3 D5 DBE 3 1.733 -0.685 -2.660 1.00 1.03 D5 HETATM 4 D5 DBE 4 0.997 -0.542 -1.714 1.00 1.03 D5 HETATM 5 D5 DBE 5 1.817 0.185 -3.486 1.00 1.03 D5 HETATM 6 D1 DBE 6 2.576 -0.898 -3.654 1.00 1.19 D1 HETATM 7 D5 DBE 7 0.343 0.464 -1.605 1.00 1.03 D5 HETATM 8 D1 DBE 8 0.253 -0.476 -0.641 1.00 1.19 D1 HETATM 9 D5 DBE 9 1.158 1.204 -3.380 1.00 0.95 D5 HETATM 10 D1 DBE 10 1.974 1.097 -4.424 1.00 1.19 D1 HETATM 11 D5 DBE 11 0.420 1.340 -2.446 1.00 0.95 D5 HETATM 12 D1 DBE 12 -0.384 1.541 -1.402 1.00 1.19 D1 HETATM 13 D4 DBE 13 0.477 2.272 -3.300 1.00 0.91 D4 HETATM 14 D4 DBE 14 0.677 3.542 -3.290 1.00 0.91 D4 HETATM 15 D1 DBE 15 0.333 2.962 -4.401 1.00 1.10 D1 HETATM 16 D1 DBE 16 -0.539 3.079 -3.350 1.00 1.10 D1 HETATM 17 D6 DBE 17 1.816 4.161 -3.359 1.00 0.91 D6 HETATM 18 D1 DBE 18 0.677 4.846 -3.199 1.00 0.99 D1 HETATM 19 D4 DBE 19 1.192 4.075 -2.265 1.00 0.83 D4 HETATM 20 D2 DBE 20 2.896 4.727 -3.371 1.00 1.10 D2 HETATM 21 D2 DBE 21 2.849 3.558 -3.510 1.00 1.10 D2 HETATM 22 D2 DBE 22 2.394 4.228 -4.408 1.00 1.10 D2 HETATM 23 D8 DBE 23 1.752 3.869 -1.311 1.00 0.99 D8 HETATM 24 D6 DBE 24 0.749 4.146 -1.136 1.00 0.83 D6 HETATM 25 D8 DBE 25 1.042 4.890 2.030 1.00 0.99 D8 HETATM 26 D4 DBE 26 0.584 4.487 1.090 1.00 0.91 D4 HETATM 27 D6 DBE 27 1.092 5.584 1.239 1.00 0.95 D6 HETATM 28 D6 DBE 28 0.217 4.137 -0.109 1.00 0.91 D6 HETATM 29 D1 DBE 29 0.619 3.240 0.828 1.00 1.10 D1 HETATM 30 D1 DBE 30 -0.568 3.906 0.916 1.00 1.10 D1 HETATM 31 D2 DBE 31 -0.470 4.416 -1.090 1.00 1.07 D2 HETATM 32 D8 DBE 32 1.410 8.867 2.122 1.00 0.99 D8 HETATM 33 D8 DBE 33 0.653 8.303 2.249 1.00 1.03 D8 HETATM 34 D6 DBE 34 1.592 6.648 1.254 1.00 1.07 D6 HETATM 35 D2 DBE 35 1.099 6.286 0.217 1.00 1.15 D2 HETATM 36 D4 DBE 36 1.577 7.805 1.851 1.00 0.99 D4 HETATM 37 D1 DBE 37 2.366 6.934 2.309 1.00 1.26 D1 HETATM 38 D1 DBE 38 2.565 7.521 1.061 1.00 1.26 D1 HETATM 39 D3 DBE 39 0.918 1.686 3.084 1.00 1.46 D3 HETATM 40 D3 DBE 40 0.782 2.788 3.272 1.00 1.46 D3 HETATM 41 D9 DBE 41 1.075 0.334 -2.554 1.00 0.95 D9 HETATM 42 D10 DBE 42 2.370 3.660 -0.690 1.00 1.19 D1 HETATM 43 D10 DBE 43 2.614 3.609 -1.283 1.00 1.19 D1 HETATM 44 D10 DBE 44 1.345 4.997 2.883 1.00 1.11 D1 HETATM 45 D10 DBE 45 1.076 4.418 2.809 1.00 1.11 D1 Scattering dictionary for combined xray_structure: Number of scattering types: 14 Type Number sf(0) Gaussians O 6 8.00 6 N 3 7.00 6 C 13 6.00 6 H 19 1.00 6 D1 11 0.22 1 D5 6 0.20 1 D2 5 0.16 1 D4 5 0.14 1 D8 4 0.11 1 D3 3 0.09 1 D6 5 0.08 1 D7 1 0.07 1 D10 4 0.05 1 D9 1 -0.30 1 sf(0) = scattering factor at diffraction angle 0. OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement/tst_anomalous_scatterer_groups.py P3 P 3 u+s,u,s: 4.05 3.45 0.60 micro-seconds/tick: 8.742 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement/tst_rigid_body.py |----(resolution: 2.00 - 41.94 A)---------------------------------------------| | | | r_work= 0.0000 r_free= 0.0000 ksol= 0.00 Bsol= 0.00 scale= 1.000 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | maximum likelihood estimate for coordinate error: -0.00 A | | x-ray target function (ls_wunit_k1) for work reflections: 0.000000 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Bin Resolution Compl. No. Refl. R-factors Targets | |number range work test work test work test| | 1: 41.9535 - 2.8845 1.00 2301 254 0.0000 0.0000 0 0| | 2: 2.8845 - 2.2896 1.00 2197 237 0.0000 0.0000 0 0| | 3: 2.2896 - 2.0001 1.00 2153 247 0.0000 0.0000 0 0| |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 41.9535 - 2.8845 2301 254 1.00 0.00 0.00 1.00 0.00| | 2: 2.8845 - 2.2896 2197 237 1.00 0.00 0.00 1.00 0.00| | 3: 2.2896 - 2.0001 2153 247 1.00 0.00 0.00 1.00 0.00| |alpha: min = 1.00 max = 1.00 mean = 1.00| |beta: min = 0.00 max = 0.00 mean = 0.00| |figures of merit: min = 1.00 max = 1.00 mean = 1.00| |phase err.(work): min = 0.00 max = 0.00 mean = 0.00| |phase err.(test): min = 0.00 max = 0.00 mean = 0.00| |-----------------------------------------------------------------------------| test 1: High resolution cutoffs for mz-protocol: 3.85 2.00 |-rigid body start---(resolution: 2.00 - 41.94 A)-----------------------------| | | | r_work= 0.5211 r_free= 0.5230 ksol= 0.00 Bsol= 0.00 scale= 0.804 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | maximum likelihood estimate for coordinate error: 0.78 A | | x-ray target function (ls_wunit_k1) for work reflections: 0.372488 | |-----------------------------------------------------------------------------| |-Euler angles xyz (macro cycle = 0; iterations = 0.0)------------------------| | resolution range: 41.944 - 2.000 (6651 reflections) convergence test = on | | rotation (deg) translation (A) | | xyz total xyz total | | group 1: 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 | |-----------------------------------------------------------------------------| ----------Refinement at resolution: 41.9 - 3.9---------- ----------Refinement at resolution: 41.9 - 2.0---------- |-Euler angles xyz (macro cycle = 2; iterations = 9)--------------------------| | resolution range: 41.944 - 2.000 (6651 reflections) convergence test = on | | rotation (deg) translation (A) | | xyz total xyz total | | group 1: 0.000 0.000 0.000 0.00 -2.50 -2.50 -2.50 4.33 | |-----------------------------------------------------------------------------| |-rigid body end---(resolution: 2.00 - 41.94 A)-------------------------------| | | | r_work= 0.0001 r_free= 0.0001 ksol= 0.00 Bsol= 0.00 scale= 1.000 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | maximum likelihood estimate for coordinate error: 0.00 A | | x-ray target function (ls_wunit_k1) for work reflections: 0.000000 | |-----------------------------------------------------------------------------| finite_differences_test: |----(resolution: 1.00 - 11.14 A)---------------------------------------------| | | | r_work= 0.1111 r_free= 0.1111 ksol= 0.00 Bsol= 0.00 scale= 1.001 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | maximum likelihood estimate for coordinate error: 0.09 A | | x-ray target function (ls_wunit_k1) for work reflections: 0.007641 | |-----------------------------------------------------------------------------| u+s,u,s: 28.72 26.93 1.78 micro-seconds/tick: 4.014 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_model.py |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.001 0.002 0.000| 0.039|| || mean max min | |angl| 0.113 0.948 0.004| 0.269|| || | |chir| 0.001 0.003 0.001| 0.000|| 2.546|| undefined | |plan| 0.001 0.001 0.000| 0.031|| || | |dihe| 4.206 23.983 0.067| 1.925|| || | |repu| 4.229 4.899 2.642| 0.283|| || | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.001 0.002 0.000| 0.039|| || mean max min | |angl| 0.113 0.948 0.004| 0.269|| || | |chir| 0.001 0.003 0.001| 0.000|| 2.546|| 0.000 0.000 0.000| |plan| 0.001 0.001 0.000| 0.031|| || | |dihe| 4.206 23.983 0.067| 1.925|| || | |repu| 4.229 4.899 2.642| 0.283|| || | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.012 0.412 0.000| 429.074|| || mean max min | |angl| 1.321 35.828 0.004| 195.506|| || | |chir| 0.001 0.003 0.001| 0.000|| 1585.571|| 0.000 0.000 0.000| |plan| 0.020 0.138 0.000| 190.298|| || | |dihe| 10.168 69.790 0.067| 7.337|| || | |repu| 4.052 4.899 0.478| 763.356|| || | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.001 0.002 0.000| 0.039|| || mean max min | |angl| 0.113 0.948 0.004| 0.269|| || | |chir| 0.001 0.003 0.001| 0.000|| 2.546|| undefined | |plan| 0.001 0.001 0.000| 0.031|| || | |dihe| 4.206 23.983 0.067| 1.925|| || | |repu| 4.229 4.899 2.642| 0.283|| || | |-----------------------------------------------------------------------------| |-ADP statistics-------------------------------------------------------| | Atom | Number of | Isotropic or equivalent| Anisotropy lmin/max | | type |iso aniso | min max mean | min max mean | | - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - - | | Solv+Mac: 33 0 0.85 1.88 1.19 None None None | | Sol. : 0 0 None None None None None None | | Mac. : 33 0 0.85 1.88 1.19 None None None | | Hyd. : 0 0 None None None None None None | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic (or equivalent) ADP for non-H atoms: | | Bin# value range #atoms | Bin# value range #atoms | | 0: 0.850 - 0.953: 9 | 5: 1.365 - 1.468: 2 | | 1: 0.953 - 1.056: 5 | 6: 1.468 - 1.571: 3 | | 2: 1.056 - 1.159: 6 | 7: 1.571 - 1.674: 2 | | 3: 1.159 - 1.262: 2 | 8: 1.674 - 1.777: 0 | | 4: 1.262 - 1.365: 2 | 9: 1.777 - 1.880: 2 | | =>continue=> | |----------------------------------------------------------------------| |-ADP statistics-------------------------------------------------------| | Atom | Number of | Isotropic or equivalent| Anisotropy lmin/max | | type |iso aniso | min max mean | min max mean | | - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - - | | Solv+Mac: 33 0 0.85 1.88 1.19 None None None | | Sol. : 0 0 None None None None None None | | Mac. : 33 0 0.85 1.88 1.19 None None None | | Hyd. : 0 0 None None None None None None | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic (or equivalent) ADP for non-H atoms: | | Bin# value range #atoms | Bin# value range #atoms | | 0: 0.850 - 0.953: 9 | 5: 1.365 - 1.468: 2 | | 1: 0.953 - 1.056: 5 | 6: 1.468 - 1.571: 3 | | 2: 1.056 - 1.159: 6 | 7: 1.571 - 1.674: 2 | | 3: 1.159 - 1.262: 2 | 8: 1.674 - 1.777: 0 | | 4: 1.262 - 1.365: 2 | 9: 1.777 - 1.880: 2 | | =>continue=> | |----------------------------------------------------------------------| libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel.py u+s,u,s: 8.65 7.63 1.02 micro-seconds/tick: 15.353 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel_fd.py P31 P 31 ls_wexp_kunit lsm_kunit ls_wff_k1 ls_wff_k2 ls_wunit_k1 ls_wunit_k2 ls_wunit_k1_fixed ls_wunit_kunit lsm_k2 lsm_k1 lsm_k1_fixed mlhl ls_wunit_k1ask3_fixed ml ls_wff_k1_fixed ls_wff_kunit ls_wexp_k2 ls_wff_k1ask3_fixed lsm_k1ask3_fixed ls_wexp_k1 ls_wexp_kunit lsm_kunit ls_wff_k1 ls_wff_k2 ls_wunit_k1 ls_wunit_k2 ls_wunit_k1_fixed ls_wunit_kunit lsm_k2 lsm_k1 lsm_k1_fixed mlhl ls_wunit_k1ask3_fixed ml ls_wff_k1_fixed ls_wff_kunit ls_wexp_k2 ls_wff_k1ask3_fixed lsm_k1ask3_fixed ls_wexp_k1 u+s,u,s: 22.60 21.87 0.73 micro-seconds/tick: 7.642 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/ncs/tst_restraints.py u+s,u,s: 1.73 1.38 0.35 micro-seconds/tick: 2.358 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/tst_restraints.py u+s,u,s: 6.60 6.02 0.58 micro-seconds/tick: 1.445 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/ncs.py exercise Reading NCS information from: TEST.NCS based on TEST.NCS GROUP 1 Summary of NCS group with 2 operators: ID of chain/residue where these apply: [['A', 'B'], [[[1, 26]], [[101, 126]]]] RMSD (A) from chain A: 0.2 0.1 Number of residues matching chain A:[12.0, 15.0] Source of NCS info: TEST.NCS Correlation of NCS: 0.92 OPERATOR 1 CENTER: 30.2920 -2.8923 16.6160 ROTA 1: 1.0000 0.0000 0.0000 ROTA 2: 0.0000 1.0000 0.0000 ROTA 3: 0.0000 0.0000 1.0000 TRANS: 0.0000 0.0000 0.0000 OPERATOR 2 CENTER: 39.8735 3.8824 16.7239 ROTA 1: -0.9971 0.0424 -0.0635 ROTA 2: -0.0297 -0.9816 -0.1889 ROTA 3: -0.0703 -0.1864 0.9800 TRANS: 70.9461 5.2622 3.7549 GROUP 2 Summary of NCS group with 2 operators: ID of chain/residue where these apply: [['A', 'B'], [[[1, 25]], [[101, 124]]]] RMSD (A) from chain A: 0.6 0.5 Number of residues matching chain A:[13.0, 11.0] Source of NCS info: TEST.NCS Correlation of NCS: 0.95 OPERATOR 1 CENTER: 31.2920 -2.8923 16.6160 ROTA 1: 1.0000 0.0000 0.0000 ROTA 2: 0.0000 1.0000 0.0000 ROTA 3: 0.0000 0.0000 1.0000 TRANS: 0.0000 0.0000 0.0001 OPERATOR 2 CENTER: 38.8735 3.8824 16.7239 ROTA 1: -0.9970 0.0424 -0.0635 ROTA 2: -0.0297 -0.9816 -0.1889 ROTA 3: -0.0703 -0.1864 0.9800 TRANS: 70.9461 5.2622 3.7549 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/regression/tst_adp_restraints.py u+s,u,s: 3.78 3.20 0.58 micro-seconds/tick: 1.980 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/tst_scaling.py very_quick_erf*15000000 optimized=False: 10.65 s very_quick_erf*15000000 optimized=True: 0.76 s quick_ei0*5000000 optimized=False: 2.08 s quick_ei0*5000000 optimized=True: 0.86 s OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/tst_outlier.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/thorough_outlier_test.py P21 P 1 21 1 u+s,u,s: 42.63 40.73 1.90 micro-seconds/tick: 10.087 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/twinning/probabalistic_detwinning.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_cif_types.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_motif.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_selection.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_tyr_from_gly_and_bnz.py Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 1, 12 Classifications: {'peptide': 1} Time building chain proxies: 0.03, per 1000 atoms: 2.78 Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 2, 12 Unusual residues: {'BNZ%bnz_to_tyr_sidechain': 1} Unexpected atoms: {'GLY,CB': 1} Classifications: {'undetermined': 1, 'peptide': 1} Modifications used: {'bnz_to_tyr_sidechain': 1} Link IDs: {'gly_bnz_to_tyr': 1} Number of atoms with unknown nonbonded energy type symbols: 1 " CB GLY 1 " Time building chain proxies: 0.03, per 1000 atoms: 2.78 geo_tyr Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 1.23 - 1.29: 1 1.29 - 1.35: 0 1.35 - 1.41: 7 1.41 - 1.47: 1 1.47 - 1.53: 3 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CD1 TYR 1 " - " CE1 TYR 1 " 1.382 1.394 -0.012 1.11e+03 1.67e-01 " CD2 TYR 1 " - " CE2 TYR 1 " 1.382 1.393 -0.011 1.11e+03 1.31e-01 " CE2 TYR 1 " - " CZ TYR 1 " 1.378 1.386 -0.008 1.74e+03 1.09e-01 " N TYR 1 " - " CA TYR 1 " 1.458 1.453 0.005 2.77e+03 6.34e-02 " CG TYR 1 " - " CD1 TYR 1 " 1.389 1.394 -0.005 2.27e+03 4.84e-02 ... (remaining 7 not shown) Histogram of nonbonded interaction distances: 2.77 - 3.19: 4 3.19 - 3.60: 7 3.60 - 4.02: 7 4.02 - 4.44: 5 4.44 - 4.85: 7 Nonbonded interactions sorted by model distance: atom i - atom j model vdw " CD2 TYR 1 " - " CE1 TYR 1 " 2.772 2.427 " CD1 TYR 1 " - " CE2 TYR 1 " 2.773 2.427 " CG TYR 1 " - " CZ TYR 1 " 2.797 2.320 " C TYR 1 " - " CG TYR 1 " 2.865 2.327 " O TYR 1 " - " CG TYR 1 " 3.226 3.260 ... (remaining 25 not shown) Histogram of dihedral angle deviations from ideal: 9.88 - 10.28: 1 10.28 - 10.68: 0 10.68 - 11.09: 0 11.09 - 11.49: 0 11.49 - 11.89: 1 Dihedral angle restraints sorted by residual: " N TYR 1 " " CA TYR 1 " " CB TYR 1 " " CG TYR 1 " ideal model delta periodicty weight residual 180.00 170.12 9.88 3 4.44e-03 4.34e-01 " CA TYR 1 " " CB TYR 1 " " CG TYR 1 " " CD1 TYR 1 " ideal model delta periodicty weight residual 90.00 78.11 11.89 2 2.50e-03 3.53e-01 target: 3.71348 bond_residual_sum (n=12): 0.630997 nonbonded_residual_sum (n=30): 0.143373 angle_residual_sum (n=15): 0.662897 dihedral_residual_sum (n=2): 0.787227 chirality_residual_sum (n=1): 0.00143684 planarity_residual_sum (n=1): 1.48755 Time first energy calculation (mainly nonbonded setup): 0.00 geo_gly_bnz Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 1.23 - 1.29: 1 1.29 - 1.35: 0 1.35 - 1.41: 7 1.41 - 1.47: 1 1.47 - 1.53: 2 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA GLY 1 " - " C GLY 1 " 1.516 1.527 -0.011 3.09e+03 3.98e-01 " CD1 BNZ 2 " - " CE1 BNZ 2 " 1.382 1.394 -0.012 1.11e+03 1.67e-01 " CD2 BNZ 2 " - " CE2 BNZ 2 " 1.382 1.393 -0.011 1.11e+03 1.31e-01 " CE2 BNZ 2 " - " CZ BNZ 2 " 1.378 1.386 -0.008 1.74e+03 1.09e-01 " CG BNZ 2 " - " CD1 BNZ 2 " 1.389 1.394 -0.005 2.27e+03 4.84e-02 ... (remaining 6 not shown) Histogram of nonbonded interaction distances: 1.53 - 2.15: 1 2.15 - 2.78: 5 2.78 - 3.41: 6 3.41 - 4.03: 10 4.03 - 4.66: 11 Nonbonded interactions sorted by model distance: atom i - atom j model vdw " CA GLY 1 " - " CB GLY 1 " 1.529 1.000 " N GLY 1 " - " CB GLY 1 " 2.455 1.000 " C GLY 1 " - " CB GLY 1 " 2.498 1.000 " CA GLY 1 " - " CG BNZ 2 " 2.534 3.660 " CD2 BNZ 2 " - " CE1 BNZ 2 " 2.772 2.427 ... (remaining 28 not shown) Histogram of dihedral angle deviations from ideal: 9.88 - 10.28: 1 10.28 - 10.68: 0 10.68 - 11.09: 0 11.09 - 11.49: 0 11.49 - 11.89: 1 Dihedral angle restraints sorted by residual: " N GLY 1 " " CA GLY 1 " " CB GLY 1 " " CG BNZ 2 " ideal model delta periodicty weight residual 180.00 170.12 9.88 3 4.44e-03 4.34e-01 " CA GLY 1 " " CB GLY 1 " " CG BNZ 2 " " CD1 BNZ 2 " ideal model delta periodicty weight residual 90.00 78.11 11.89 2 2.50e-03 3.53e-01 target: 32.4645 bond_residual_sum (n=11): 0.970446 nonbonded_residual_sum (n=33): 29.2389 angle_residual_sum (n=13): 0.797076 dihedral_residual_sum (n=2): 0.787227 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 0.670882 Time first energy calculation (mainly nonbonded setup): 0.00 TODO: compare geometry restraints OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_pdb_interpretation.py OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/hydrogens/build_hydrogens.py @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/arg.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 1, 12 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.17, per 1000 atoms: 13.89 Residue name: ARG%COO ARG Missing hydrogen atoms: ['HE', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HH22', 'HH21', 'HH12', 'HH11', 'HA', 'HB1', 'HB2'] missing HE: bond: NE HE bond distance = 0.970 HE: angle: HE NE CZ = 117.900 HE: angle: CD NE HE = 117.900 Building: HE ... missing HD2: bond: CD HD2 bond distance = 0.970 HD2: angle: HD1 CD HD2 = 110.000 HD2: angle: HD2 CD NE = 108.000 HD2: angle: CG CD HD2 = 109.000 Building: HD2 and HD1 missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG2: bond: CG HG2 bond distance = 0.970 HG2: angle: HG1 CG HG2 = 110.000 HG2: angle: HG2 CG CD = 108.000 HG2: angle: CB CG HG2 = 109.000 Building: HG2 and HG1 missing HH22: bond: NH2 HH22 bond distance = 0.860 HH22: angle: HH21 NH2 HH22 = 120.000 HH22: angle: CZ NH2 HH22 = 120.000 Building: HH22 ... missing HH12: bond: NH1 HH12 bond distance = 0.860 HH12: angle: HH11 NH1 HH12 = 120.000 HH12: angle: CZ NH1 HH12 = 120.000 Building: HH12 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: ARG ['H'] Build 12 from 13 % = 92.3076923077 ('ARG', ['H']) arg.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 24 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 24 Number of chains: 1 Number of residues, atoms: 1, 24 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 2.08 Number of scatterers: 24 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 4 7.00 C 6 6.00 H 12 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.86 - 1.00: 10 1.00 - 1.14: 2 1.14 - 1.28: 2 1.28 - 1.42: 3 1.42 - 1.56: 6 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA ARG 1 " - "HA ARG 1 " 0.980 1.062 -0.082 2.50e+03 1.69e+01 " NE ARG 1 " - " CZ ARG 1 " 1.329 1.367 -0.038 5.10e+03 7.42e+00 " CA ARG 1 " - " N ARG 1 " 1.458 1.507 -0.049 2.77e+03 6.52e+00 " NE ARG 1 " - "HE ARG 1 " 0.970 1.010 -0.040 2.50e+03 4.09e+00 " CB ARG 1 " - " CA ARG 1 " 1.530 1.559 -0.029 2.50e+03 2.14e+00 ... (remaining 18 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.70: 28 2.70 - 3.25: 34 3.25 - 3.80: 33 3.80 - 4.34: 28 4.34 - 4.89: 30 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HD2 ARG 1 " - "HH12 ARG 1 " 2.158 2.400 "HE ARG 1 " - "HH21 ARG 1 " 2.266 2.400 "HD1 ARG 1 " - "HG2 ARG 1 " 2.275 1.600 "HE ARG 1 " - "HD1 ARG 1 " 2.285 1.600 "HH22 ARG 1 " - "HH11 ARG 1 " 2.294 2.400 ... (remaining 148 not shown) Histogram of dihedral angle deviations from ideal: 0.15 - 5.55: 6 5.55 - 10.96: 0 10.96 - 16.37: 1 16.37 - 21.78: 0 21.78 - 27.18: 1 Dihedral angle restraints sorted by residual: " OXT ARG 1 " " C ARG 1 " " CA ARG 1 " " N ARG 1 " ideal model delta periodicty weight residual 160.00 132.82 27.18 2 1.11e-03 8.21e-01 " CB ARG 1 " " CG ARG 1 " " CD ARG 1 " " NE ARG 1 " ideal model delta periodicty weight residual 180.00 71.06 -11.06 3 4.44e-03 5.44e-01 " CG ARG 1 " " CB ARG 1 " " CA ARG 1 " " N ARG 1 " ideal model delta periodicty weight residual 60.00 58.02 1.98 3 4.44e-03 1.74e-02 ... (remaining 5 not shown) target: 60.28 bond_residual_sum (n=23): 43.5818 nonbonded_residual_sum (n=153): 1.14145 angle_residual_sum (n=39): 13.8295 dihedral_residual_sum (n=8): 1.39834 chirality_residual_sum (n=1): 0.245561 planarity_residual_sum (n=2): 0.0833694 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 60.28 bond_residual_sum (n=23): 43.5818 nonbonded_residual_sum (n=153): 1.14145 angle_residual_sum (n=39): 13.8295 dihedral_residual_sum (n=8): 1.39834 chirality_residual_sum (n=1): 0.245561 planarity_residual_sum (n=2): 0.0833694 norm of gradients: 781.811 Energies after minimization: target: 4.23207 bond_residual_sum (n=23): 0.058584 nonbonded_residual_sum (n=153): 3.00516 angle_residual_sum (n=39): 0.93043 dihedral_residual_sum (n=8): 0.22035 chirality_residual_sum (n=1): 0.0173148 planarity_residual_sum (n=2): 0.000229682 norm of gradients: 2.27248e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/lys.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 10 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 10 Number of chains: 1 Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 5.00 Residue name: LYS%COO LYS Missing hydrogen atoms: ['HE2', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HZ1', 'HZ3', 'HZ2', 'HE1', 'HA', 'HB1', 'HB2'] missing HE2: bond: CE HE2 bond distance = 0.970 HE2: angle: HE1 CE HE2 = 110.000 HE2: angle: HE2 CE NZ = 108.000 HE2: angle: CD CE HE2 = 109.000 Building: HE2 and HE1 missing HD2: bond: CD HD2 bond distance = 0.970 HD2: angle: HD1 CD HD2 = 110.000 HD2: angle: HD2 CD CE = 108.000 HD2: angle: CG CD HD2 = 109.000 Building: HD2 and HD1 Building: HD2 and HD1 missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG2: bond: CG HG2 bond distance = 0.970 HG2: angle: HG1 CG HG2 = 110.000 HG2: angle: HG2 CG CD = 108.000 HG2: angle: CB CG HG2 = 109.000 Building: HG2 and HG1 missing HZ1: bond: NZ HZ1 bond distance = 0.960 HZ1: angle: HZ1 NZ HZ2 = 109.000 HZ1: angle: HZ1 NZ HZ3 = 109.000 HZ1: angle: CE NZ HZ1 = 110.000 Building: HZ1 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 ... Still missing: LYS ['H'] Build 12 from 13 % = 92.3076923077 ('LYS', ['H']) lys.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 25 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 25 Number of chains: 1 Number of residues, atoms: 1, 23 Unexpected atoms: {'LYS%COO,HB3': 1} Duplicate atoms: {'LYS%COO,HB2': 1, 'LYS%COO,HB1': 1} Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of atoms with unknown scattering type symbols: 3 "HB1 LYS 1 " "HB2 LYS 1 " "HB3 LYS 1 " Number of atoms with unknown nonbonded energy type symbols: 3 "HB1 LYS 1 " "HB2 LYS 1 " "HB3 LYS 1 " Time building chain proxies: 0.05, per 1000 atoms: 2.00 Number of scatterers: 25 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) O 2 8.00 N 2 7.00 C 6 6.00 H 12 1.00 ? 3 0.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.00 seconds Histogram of bond lengths: 0.96 - 1.08: 12 1.08 - 1.20: 0 1.20 - 1.32: 2 1.32 - 1.44: 0 1.44 - 1.55: 7 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA LYS 1 " - " N LYS 1 " 1.458 1.506 -0.048 2.77e+03 6.37e+00 " CA LYS 1 " - "HA LYS 1 " 0.980 1.020 -0.040 2.50e+03 4.08e+00 " CB LYS 1 " - " CA LYS 1 " 1.530 1.555 -0.025 2.50e+03 1.52e+00 " C LYS 1 " - " OXT LYS 1 " 1.231 1.250 -0.019 2.50e+03 8.82e-01 " C LYS 1 " - " O LYS 1 " 1.231 1.249 -0.018 2.50e+03 8.33e-01 ... (remaining 16 not shown) Histogram of nonbonded interaction distances: 0.75 - 1.57: 9 1.57 - 2.39: 25 2.39 - 3.21: 65 3.21 - 4.03: 44 4.03 - 4.85: 42 Warning: very small nonbonded interaction distances. Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HB1 LYS 1 " - "HB2 LYS 1 " 0.754 1.000 "HB2 LYS 1 " - "HB1 LYS 1 " 0.795 1.000 " CB LYS 1 " - "HB1 LYS 1 " 0.970 1.000 " CB LYS 1 " - "HB2 LYS 1 " 0.970 1.000 " CB LYS 1 " - "HB3 LYS 1 " 0.971 1.000 ... (remaining 180 not shown) Histogram of dihedral angle deviations from ideal: 0.22 - 7.96: 1 7.96 - 15.70: 3 15.70 - 23.45: 0 23.45 - 31.19: 1 31.19 - 38.93: 1 Dihedral angle restraints sorted by residual: " CD LYS 1 " " CE LYS 1 " " NZ LYS 1 " "HZ3 LYS 1 " ideal model delta periodicty weight residual 60.00 141.07 38.93 3 1.11e-03 1.68e+00 " OXT LYS 1 " " C LYS 1 " " CA LYS 1 " " N LYS 1 " ideal model delta periodicty weight residual 160.00 -49.77 29.77 2 1.11e-03 9.85e-01 " CA LYS 1 " " CB LYS 1 " " CG LYS 1 " " CD LYS 1 " ideal model delta periodicty weight residual 180.00 -73.50 13.50 3 4.44e-03 8.10e-01 ... (remaining 3 not shown) target: 27.6376 bond_residual_sum (n=21): 14.692 nonbonded_residual_sum (n=185): 0.172916 angle_residual_sum (n=39): 7.55969 dihedral_residual_sum (n=6): 4.52202 chirality_residual_sum (n=1): 0.690449 planarity_residual_sum (n=1): 0.000506488 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 27.6376 bond_residual_sum (n=21): 14.692 nonbonded_residual_sum (n=185): 0.172916 angle_residual_sum (n=39): 7.55969 dihedral_residual_sum (n=6): 4.52202 chirality_residual_sum (n=1): 0.690449 planarity_residual_sum (n=1): 0.000506488 norm of gradients: 484.186 Energies after minimization: target: 1.47913 bond_residual_sum (n=21): 0.0112115 nonbonded_residual_sum (n=185): 0.626626 angle_residual_sum (n=39): 0.419968 dihedral_residual_sum (n=6): 0.397742 chirality_residual_sum (n=1): 0.0235834 planarity_residual_sum (n=1): 1.71391e-15 norm of gradients: 1.43469e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ala.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 6 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 6 Number of chains: 1 Number of residues, atoms: 1, 6 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 5.56 Residue name: ALA%COO ALA Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HB3', 'HB2'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.960 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB HB3 = 110.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 and HB2 Building: HB1 and HB2 Building: HB1 ... Still missing: ALA ['H'] Build 4 from 5 % = 80.0 ('ALA', ['H']) ala.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 10 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 10 Number of chains: 1 Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.02, per 1000 atoms: 1.67 Number of scatterers: 10 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 3 6.00 H 4 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.96 - 1.07: 4 1.07 - 1.19: 0 1.19 - 1.30: 2 1.30 - 1.42: 0 1.42 - 1.53: 3 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA ALA 1 " - "HA ALA 1 " 0.980 1.050 -0.070 2.50e+03 1.23e+01 " CA ALA 1 " - " N ALA 1 " 1.458 1.503 -0.045 2.77e+03 5.55e+00 " C ALA 1 " - " OXT ALA 1 " 1.231 1.250 -0.019 2.50e+03 9.41e-01 " C ALA 1 " - " O ALA 1 " 1.231 1.249 -0.018 2.50e+03 7.81e-01 " C ALA 1 " - " CA ALA 1 " 1.525 1.534 -0.009 2.27e+03 1.75e-01 ... (remaining 4 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.68: 5 2.68 - 3.05: 5 3.05 - 3.43: 6 3.43 - 3.81: 3 3.81 - 4.19: 2 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HA ALA 1 " - "HB3 ALA 1 " 2.298 1.600 " OXT ALA 1 " - "HA ALA 1 " 2.457 1.813 "HA ALA 1 " - "HB1 ALA 1 " 2.473 1.600 " N ALA 1 " - "HB1 ALA 1 " 2.586 1.867 " C ALA 1 " - "HB2 ALA 1 " 2.615 1.967 ... (remaining 16 not shown) Histogram of dihedral angle deviations from ideal: 16.71 - 19.19: 1 19.19 - 21.67: 0 21.67 - 24.15: 0 24.15 - 26.63: 0 26.63 - 29.11: 1 Dihedral angle restraints sorted by residual: " N ALA 1 " " CB ALA 1 " " CA ALA 1 " "HB3 ALA 1 " ideal model delta periodicty weight residual -60.00 163.29 16.71 3 4.44e-03 1.24e+00 " OXT ALA 1 " " C ALA 1 " " CA ALA 1 " " N ALA 1 " ideal model delta periodicty weight residual 160.00 130.89 29.11 2 1.11e-03 9.42e-01 target: 28.6918 bond_residual_sum (n=9): 19.9062 nonbonded_residual_sum (n=21): 0 angle_residual_sum (n=15): 6.41999 dihedral_residual_sum (n=2): 2.18223 chirality_residual_sum (n=1): 0.183373 planarity_residual_sum (n=1): 1.80044e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 28.6918 bond_residual_sum (n=9): 19.9062 nonbonded_residual_sum (n=21): 0 angle_residual_sum (n=15): 6.41999 dihedral_residual_sum (n=2): 2.18223 chirality_residual_sum (n=1): 0.183373 planarity_residual_sum (n=1): 1.80044e-05 norm of gradients: 591.226 Energies after minimization: target: 0.306869 bond_residual_sum (n=9): 0.00245699 nonbonded_residual_sum (n=21): 0 angle_residual_sum (n=15): 0.285572 dihedral_residual_sum (n=2): 7.39733e-13 chirality_residual_sum (n=1): 0.0188403 planarity_residual_sum (n=1): 1.90922e-16 norm of gradients: 7.66112e-06 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/gly.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 5 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 5 Number of chains: 1 Number of residues, atoms: 1, 5 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.02, per 1000 atoms: 3.33 Residue name: GLY%COO GLY Missing hydrogen atoms: ['H', 'HA2', 'HA1'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA2: bond: CA HA2 bond distance = 0.970 HA2: angle: HA1 CA HA2 = 109.000 HA2: angle: HA2 CA C = 109.000 HA2: angle: N CA HA2 = 110.000 Building: HA1 and HA2 Still missing: GLY ['H'] Build 2 from 3 % = 66.6666666667 ('GLY', ['H']) gly.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 7 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 7 Number of chains: 1 Number of residues, atoms: 1, 7 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of resolved scattering type symbol conflicts: 2 Time building chain proxies: 0.02, per 1000 atoms: 2.38 Number of scatterers: 7 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 2 6.00 H 2 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.97 - 1.08: 2 1.08 - 1.19: 0 1.19 - 1.30: 2 1.30 - 1.41: 0 1.41 - 1.52: 2 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA GLY 1 " - " N GLY 1 " 1.451 1.491 -0.040 3.91e+03 6.31e+00 " C GLY 1 " - " O GLY 1 " 1.231 1.250 -0.019 2.50e+03 8.56e-01 " OXT GLY 1 " - " C GLY 1 " 1.231 1.249 -0.018 2.50e+03 7.95e-01 " C GLY 1 " - " CA GLY 1 " 1.516 1.524 -0.008 3.09e+03 2.10e-01 " CA GLY 1 " - "HA2 GLY 1 " 0.970 0.970 0.000 2.50e+03 4.41e-04 " CA GLY 1 " - "HA1 GLY 1 " 0.970 0.970 -0.000 2.50e+03 3.54e-05 Histogram of nonbonded interaction distances: 2.43 - 2.63: 1 2.63 - 2.83: 1 2.83 - 3.03: 2 3.03 - 3.22: 1 3.22 - 3.42: 1 Nonbonded interactions sorted by model distance: atom i - atom j model vdw " OXT GLY 1 " - "HA2 GLY 1 " 2.435 1.813 " O GLY 1 " - "HA1 GLY 1 " 2.646 1.813 " O GLY 1 " - " N GLY 1 " 2.924 2.080 " OXT GLY 1 " - "HA1 GLY 1 " 2.983 1.813 " O GLY 1 " - "HA2 GLY 1 " 3.158 1.813 " OXT GLY 1 " - " N GLY 1 " 3.421 2.080 Histogram of dihedral angle deviations from ideal: 39.17 - 39.17: 1 39.17 - 39.17: 0 39.17 - 39.17: 0 39.17 - 39.17: 0 39.17 - 39.17: 0 Dihedral angle restraints sorted by residual: " OXT GLY 1 " " C GLY 1 " " CA GLY 1 " " N GLY 1 " ideal model delta periodicty weight residual 160.00 120.83 39.17 2 1.11e-03 1.70e+00 target: 16.1071 bond_residual_sum (n=6): 8.17073 nonbonded_residual_sum (n=6): 0 angle_residual_sum (n=9): 6.23143 dihedral_residual_sum (n=1): 1.7049 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 2.26356e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 16.1071 bond_residual_sum (n=6): 8.17073 nonbonded_residual_sum (n=6): 0 angle_residual_sum (n=9): 6.23143 dihedral_residual_sum (n=1): 1.7049 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 2.26356e-05 norm of gradients: 488.772 Energies after minimization: target: 0.13971 bond_residual_sum (n=6): 2.75059e-15 nonbonded_residual_sum (n=6): 0 angle_residual_sum (n=9): 0.13971 dihedral_residual_sum (n=1): 1.01833e-14 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 5.18161e-16 norm of gradients: 8.48673e-06 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/his.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 11 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 11 Number of chains: 1 Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 4.55 Residue name: HIS%COO HIS Missing hydrogen atoms: ['HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', 'HB2'] missing HE2: bond: NE2 HE2 bond distance = 0.860 HE2: angle: HE2 NE2 CD2 = 125.500 HE2: angle: CE1 NE2 HE2 = 125.500 Building: HE2 ... missing HE1: bond: CE1 HE1 bond distance = 0.930 HE1: angle: HE1 CE1 NE2 = 125.800 HE1: angle: ND1 CE1 HE1 = 125.800 Building: HE1 ... missing HD1: bond: ND1 HD1 bond distance = 0.860 HD1: angle: HD1 ND1 CE1 = 125.350 HD1: angle: CG ND1 HD1 = 125.350 Building: HD1 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HD2: bond: CD2 HD2 bond distance = 0.930 HD2: angle: NE2 CD2 HD2 = 126.400 HD2: angle: CG CD2 HD2 = 126.400 Building: HD2 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: HIS ['H'] Build 7 from 8 % = 87.5 ('HIS', ['H']) his.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 18 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 18 Number of chains: 1 Number of residues, atoms: 1, 18 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 1.85 Number of scatterers: 18 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 3 7.00 C 6 6.00 H 7 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.00 seconds Histogram of bond lengths: 0.86 - 1.00: 6 1.00 - 1.14: 1 1.14 - 1.28: 2 1.28 - 1.42: 5 1.42 - 1.56: 4 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA HIS 1 " - " N HIS 1 " 1.458 1.505 -0.047 2.77e+03 6.20e+00 " CA HIS 1 " - "HA HIS 1 " 0.980 1.028 -0.048 2.50e+03 5.66e+00 " CB HIS 1 " - " CA HIS 1 " 1.530 1.557 -0.027 2.50e+03 1.76e+00 " C HIS 1 " - " OXT HIS 1 " 1.231 1.250 -0.019 2.50e+03 9.07e-01 " C HIS 1 " - " O HIS 1 " 1.231 1.249 -0.018 2.50e+03 7.83e-01 ... (remaining 13 not shown) Histogram of nonbonded interaction distances: 2.36 - 2.87: 14 2.87 - 3.38: 21 3.38 - 3.88: 22 3.88 - 4.39: 12 4.39 - 4.90: 18 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HE1 HIS 1 " - "HD1 HIS 1 " 2.363 1.600 "HE2 HIS 1 " - "HE1 HIS 1 " 2.364 1.600 "HE2 HIS 1 " - "HD2 HIS 1 " 2.426 1.600 " OXT HIS 1 " - "HA HIS 1 " 2.462 1.813 "HD1 HIS 1 " - "HB1 HIS 1 " 2.486 2.400 ... (remaining 82 not shown) Histogram of dihedral angle deviations from ideal: 19.37 - 21.37: 2 21.37 - 23.36: 0 23.36 - 25.35: 0 25.35 - 27.35: 0 27.35 - 29.34: 1 Dihedral angle restraints sorted by residual: " CG HIS 1 " " CB HIS 1 " " CA HIS 1 " " N HIS 1 " ideal model delta periodicty weight residual 180.00 -160.63 -19.37 3 4.44e-03 1.67e+00 " CA HIS 1 " " CB HIS 1 " " CG HIS 1 " " ND1 HIS 1 " ideal model delta periodicty weight residual 90.00 110.09 -20.09 2 2.50e-03 1.01e+00 " OXT HIS 1 " " C HIS 1 " " CA HIS 1 " " N HIS 1 " ideal model delta periodicty weight residual 160.00 130.66 29.34 2 1.11e-03 9.57e-01 target: 27.8229 bond_residual_sum (n=18): 16.2986 nonbonded_residual_sum (n=87): 7.16918e-05 angle_residual_sum (n=30): 7.23089 dihedral_residual_sum (n=3): 3.63384 chirality_residual_sum (n=1): 0.646547 planarity_residual_sum (n=2): 0.0129392 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 27.8229 bond_residual_sum (n=18): 16.2986 nonbonded_residual_sum (n=87): 7.16918e-05 angle_residual_sum (n=30): 7.23089 dihedral_residual_sum (n=3): 3.63384 chirality_residual_sum (n=1): 0.646547 planarity_residual_sum (n=2): 0.0129392 norm of gradients: 494.121 Energies after minimization: target: 0.340824 bond_residual_sum (n=18): 0.00284261 nonbonded_residual_sum (n=87): 0.038253 angle_residual_sum (n=30): 0.253362 dihedral_residual_sum (n=3): 0.0251818 chirality_residual_sum (n=1): 0.0211127 planarity_residual_sum (n=2): 7.20955e-05 norm of gradients: 1.45971e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ile.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 9 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 9 Number of chains: 1 Number of residues, atoms: 1, 9 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 5.56 Residue name: ILE%COO ILE Missing hydrogen atoms: ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HD13', 'HB', 'HD12', 'HD11', 'HA', 'HG23'] missing HG22: bond: CG2 HG22 bond distance = 0.960 HG22: angle: HG21 CG2 HG22 = 110.000 HG22: angle: HG22 CG2 HG23 = 110.000 HG22: angle: CB CG2 HG22 = 109.000 Building: HG22 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG11: bond: CG1 HG11 bond distance = 0.970 HG11: angle: HG11 CG1 HG12 = 110.000 HG11: angle: HG11 CG1 CD1 = 108.000 HG11: angle: CB CG1 HG11 = 109.000 Building: HG11 ... missing HD13: bond: CD1 HD13 bond distance = 0.960 HD13: angle: HD12 CD1 HD13 = 110.000 HD13: angle: HD11 CD1 HD13 = 110.000 HD13: angle: CG1 CD1 HD13 = 109.000 Building: HD13 ... missing HB: bond: CB HB bond distance = 0.970 HB: angle: HB CB CG1 = 109.000 HB: angle: HB CB CG2 = 109.000 HB: angle: CA CB HB = 109.000 Building: HB missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA Still missing: ILE ['H'] Build 10 from 11 % = 90.9090909091 ('ILE', ['H']) ile.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 20 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 20 Number of chains: 1 Number of residues, atoms: 1, 20 Unexpected atoms: {'ILE%COO,HG13': 1} Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of atoms with unknown scattering type symbols: 1 "HG13 ILE 1 " Number of atoms with unknown nonbonded energy type symbols: 1 "HG13 ILE 1 " Time building chain proxies: 0.03, per 1000 atoms: 1.67 Number of scatterers: 20 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) O 2 8.00 N 1 7.00 C 6 6.00 H 10 1.00 ? 1 0.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.96 - 1.09: 9 1.09 - 1.21: 1 1.21 - 1.34: 2 1.34 - 1.46: 0 1.46 - 1.59: 6 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA ILE 1 " - "HA ILE 1 " 0.980 1.117 -0.137 2.50e+03 4.71e+01 " CB ILE 1 " - "HB ILE 1 " 0.970 1.035 -0.065 2.50e+03 1.07e+01 " CA ILE 1 " - " N ILE 1 " 1.458 1.506 -0.048 2.77e+03 6.33e+00 " CB ILE 1 " - " CA ILE 1 " 1.540 1.588 -0.048 1.37e+03 3.18e+00 " CB ILE 1 " - " CG1 ILE 1 " 1.530 1.565 -0.035 2.50e+03 3.08e+00 ... (remaining 13 not shown) Histogram of nonbonded interaction distances: 0.97 - 1.74: 6 1.74 - 2.50: 8 2.50 - 3.27: 44 3.27 - 4.04: 42 4.04 - 4.80: 31 Warning: very small nonbonded interaction distances. Nonbonded interactions sorted by model distance: atom i - atom j model vdw " CG1 ILE 1 " - "HG13 ILE 1 " 0.970 1.000 "HG12 ILE 1 " - "HD11 ILE 1 " 1.196 1.600 "HG12 ILE 1 " - "HD12 ILE 1 " 1.284 1.600 "HG12 ILE 1 " - "HD13 ILE 1 " 1.320 1.600 "HG12 ILE 1 " - "HG13 ILE 1 " 1.577 1.000 ... (remaining 126 not shown) Histogram of dihedral angle deviations from ideal: 1.23 - 9.85: 1 9.85 - 18.48: 2 18.48 - 27.10: 1 27.10 - 35.72: 0 35.72 - 44.34: 1 Dihedral angle restraints sorted by residual: " CB ILE 1 " " CD1 ILE 1 " " CG1 ILE 1 " "HD13 ILE 1 " ideal model delta periodicty weight residual -60.00 104.34 -44.34 3 1.11e-03 2.18e+00 " CA ILE 1 " " CB ILE 1 " " CG1 ILE 1 " " CD1 ILE 1 " ideal model delta periodicty weight residual 180.00 74.80 -14.80 3 4.44e-03 9.73e-01 " N ILE 1 " " CB ILE 1 " " CA ILE 1 " " CG2 ILE 1 " ideal model delta periodicty weight residual -180.00 73.35 -13.35 3 4.44e-03 7.92e-01 ... (remaining 2 not shown) target: 1250.34 bond_residual_sum (n=18): 73.4561 nonbonded_residual_sum (n=131): 1.34084 angle_residual_sum (n=33): 1170.92 dihedral_residual_sum (n=5): 4.36609 chirality_residual_sum (n=2): 0.254482 planarity_residual_sum (n=1): 6.19818e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 1250.34 bond_residual_sum (n=18): 73.4561 nonbonded_residual_sum (n=131): 1.34084 angle_residual_sum (n=33): 1170.92 dihedral_residual_sum (n=5): 4.36609 chirality_residual_sum (n=2): 0.254482 planarity_residual_sum (n=1): 6.19818e-05 norm of gradients: 1974.6 Energies after minimization: target: 469.241 bond_residual_sum (n=18): 0.136466 nonbonded_residual_sum (n=131): 3.65054 angle_residual_sum (n=33): 463.796 dihedral_residual_sum (n=5): 1.64004 chirality_residual_sum (n=2): 0.0170714 planarity_residual_sum (n=1): 0.000798468 norm of gradients: 3.15514e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/leu.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 9 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 9 Number of chains: 1 Number of residues, atoms: 1, 9 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 5.56 Residue name: LEU%COO LEU Missing hydrogen atoms: ['HD22', 'HD23', 'HD21', 'H', 'HD13', 'HD12', 'HD11', 'HA', 'HB1', 'HG', 'HB2'] missing HD22: bond: CD2 HD22 bond distance = 0.960 HD22: angle: HD21 CD2 HD22 = 110.000 HD22: angle: HD22 CD2 HD23 = 110.000 HD22: angle: CG CD2 HD22 = 109.000 Building: HD22 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HD13: bond: CD1 HD13 bond distance = 0.960 HD13: angle: HD12 CD1 HD13 = 110.000 HD13: angle: HD11 CD1 HD13 = 110.000 HD13: angle: CG CD1 HD13 = 109.000 Building: HD13 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 ... missing HG: bond: CG HG bond distance = 0.970 HG: angle: HG CG CD1 = 108.000 HG: angle: HG CG CD2 = 108.000 HG: angle: CB CG HG = 109.000 Building: HG Still missing: LEU ['H'] Build 10 from 11 % = 90.9090909091 ('LEU', ['H']) leu.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 22 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 22 Number of chains: 1 Number of residues, atoms: 1, 20 Unexpected atoms: {'LEU%COO,HB3': 1} Duplicate atoms: {'LEU%COO,HB1': 1, 'LEU%COO,HB2': 1} Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of resolved scattering type symbol conflicts: 10 Number of atoms with unknown nonbonded energy type symbols: 3 "HB1 LEU 1 " "HB2 LEU 1 " "HB3 LEU 1 " Time building chain proxies: 0.03, per 1000 atoms: 1.52 Number of scatterers: 22 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 9 6.00 H 10 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.00 seconds Histogram of bond lengths: 0.96 - 1.08: 10 1.08 - 1.20: 0 1.20 - 1.32: 2 1.32 - 1.44: 0 1.44 - 1.56: 6 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CG LEU 1 " - "HG LEU 1 " 0.970 1.055 -0.085 2.50e+03 1.81e+01 " CA LEU 1 " - "HA LEU 1 " 0.980 1.032 -0.052 2.50e+03 6.72e+00 " CA LEU 1 " - " N LEU 1 " 1.458 1.503 -0.045 2.77e+03 5.52e+00 " CB LEU 1 " - " CG LEU 1 " 1.530 1.565 -0.035 2.50e+03 2.99e+00 " CB LEU 1 " - " CA LEU 1 " 1.530 1.563 -0.033 2.50e+03 2.68e+00 ... (remaining 13 not shown) Histogram of nonbonded interaction distances: 0.02 - 0.98: 6 0.98 - 1.94: 10 1.94 - 2.91: 57 2.91 - 3.87: 63 3.87 - 4.83: 30 Warning: very small nonbonded interaction distances. Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HB1 LEU 1 " - "HB2 LEU 1 " 0.021 1.000 "HB2 LEU 1 " - "HB3 LEU 1 " 0.143 1.000 " CG LEU 1 " - "HB1 LEU 1 " 0.630 1.000 " CB LEU 1 " - "HB2 LEU 1 " 0.970 1.000 " CB LEU 1 " - "HB3 LEU 1 " 0.970 1.000 ... (remaining 161 not shown) Histogram of dihedral angle deviations from ideal: 1.70 - 7.51: 1 7.51 - 13.31: 0 13.31 - 19.11: 1 19.11 - 24.92: 1 24.92 - 30.72: 2 Dihedral angle restraints sorted by residual: " CA LEU 1 " " CB LEU 1 " " CG LEU 1 " " CD2 LEU 1 " ideal model delta periodicty weight residual 180.00 82.11 -22.11 3 4.44e-03 2.17e+00 " CB LEU 1 " " CG LEU 1 " " CD2 LEU 1 " "HD23 LEU 1 " ideal model delta periodicty weight residual 60.00 149.28 30.72 3 1.11e-03 1.05e+00 " OXT LEU 1 " " C LEU 1 " " CA LEU 1 " " N LEU 1 " ideal model delta periodicty weight residual 160.00 130.57 29.43 2 1.11e-03 9.62e-01 ... (remaining 2 not shown) target: 82.0173 bond_residual_sum (n=18): 38.4452 nonbonded_residual_sum (n=166): 24.1 angle_residual_sum (n=33): 14.3639 dihedral_residual_sum (n=5): 4.4702 chirality_residual_sum (n=2): 0.637222 planarity_residual_sum (n=1): 0.000879497 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 82.0173 bond_residual_sum (n=18): 38.4452 nonbonded_residual_sum (n=166): 24.1 angle_residual_sum (n=33): 14.3639 dihedral_residual_sum (n=5): 4.4702 chirality_residual_sum (n=2): 0.637222 planarity_residual_sum (n=1): 0.000879497 norm of gradients: 807.368 Energies after minimization: target: 4.15158 bond_residual_sum (n=18): 0.0497747 nonbonded_residual_sum (n=166): 1.89993 angle_residual_sum (n=33): 1.12896 dihedral_residual_sum (n=5): 1.0388 chirality_residual_sum (n=2): 0.0341183 planarity_residual_sum (n=1): 1.09636e-14 norm of gradients: 1.86757e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/phe.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 1, 12 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 4.17 Residue name: PHE%COO PHE Missing hydrogen atoms: ['HZ', 'HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', 'HB2'] missing HZ: bond: CZ HZ bond distance = 0.930 HZ: angle: HZ CZ CE2 = 120.000 HZ: angle: CE1 CZ HZ = 120.000 Building: HZ ... missing HE2: bond: CE2 HE2 bond distance = 0.930 HE2: angle: HE2 CE2 CD2 = 120.000 HE2: angle: CZ CE2 HE2 = 120.000 Building: HE2 ... missing HE1: bond: CE1 HE1 bond distance = 0.930 HE1: angle: HE1 CE1 CZ = 120.000 HE1: angle: CD1 CE1 HE1 = 120.000 Building: HE1 ... missing HD1: bond: CD1 HD1 bond distance = 0.930 HD1: angle: HD1 CD1 CE1 = 119.650 HD1: angle: CG CD1 HD1 = 119.650 Building: HD1 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HD2: bond: CD2 HD2 bond distance = 0.930 HD2: angle: CG CD2 HD2 = 119.650 HD2: angle: CE2 CD2 HD2 = 119.650 Building: HD2 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: PHE ['H'] Build 8 from 9 % = 88.8888888889 ('PHE', ['H']) phe.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 20 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 20 Number of chains: 1 Number of residues, atoms: 1, 20 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 2.50 Number of scatterers: 20 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 9 6.00 H 8 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.92 - 1.05: 8 1.05 - 1.17: 0 1.17 - 1.29: 2 1.29 - 1.41: 1 1.41 - 1.53: 9 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA PHE 1 " - " N PHE 1 " 1.458 1.491 -0.033 2.77e+03 3.05e+00 " CD2 PHE 1 " - " CE2 PHE 1 " 1.382 1.430 -0.048 1.11e+03 2.53e+00 " CD1 PHE 1 " - " CE1 PHE 1 " 1.382 1.430 -0.048 1.11e+03 2.51e+00 " CG PHE 1 " - " CD1 PHE 1 " 1.384 1.414 -0.030 2.27e+03 2.04e+00 " CA PHE 1 " - "HA PHE 1 " 0.980 1.008 -0.028 2.50e+03 1.92e+00 ... (remaining 15 not shown) Histogram of nonbonded interaction distances: 2.34 - 2.84: 20 2.84 - 3.35: 24 3.35 - 3.85: 16 3.85 - 4.35: 11 4.35 - 4.85: 26 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HD2 PHE 1 " - "HB2 PHE 1 " 2.341 2.400 "HZ PHE 1 " - "HE1 PHE 1 " 2.353 1.600 "HZ PHE 1 " - "HE2 PHE 1 " 2.353 1.600 "HE1 PHE 1 " - "HD1 PHE 1 " 2.354 1.600 "HE2 PHE 1 " - "HD2 PHE 1 " 2.354 1.600 ... (remaining 92 not shown) Histogram of dihedral angle deviations from ideal: 1.50 - 9.03: 1 9.03 - 16.57: 0 16.57 - 24.10: 1 24.10 - 31.64: 0 31.64 - 39.17: 1 Dihedral angle restraints sorted by residual: " OXT PHE 1 " " C PHE 1 " " CA PHE 1 " " N PHE 1 " ideal model delta periodicty weight residual 160.00 120.83 39.17 2 1.11e-03 1.70e+00 " CA PHE 1 " " CB PHE 1 " " CG PHE 1 " " CD1 PHE 1 " ideal model delta periodicty weight residual 90.00 70.30 19.70 2 2.50e-03 9.71e-01 " CG PHE 1 " " CB PHE 1 " " CA PHE 1 " " N PHE 1 " ideal model delta periodicty weight residual 180.00 -61.50 1.50 3 4.44e-03 9.94e-03 target: 29.5184 bond_residual_sum (n=20): 19.3992 nonbonded_residual_sum (n=97): 0.507782 angle_residual_sum (n=33): 6.61389 dihedral_residual_sum (n=3): 2.68534 chirality_residual_sum (n=1): 0.311507 planarity_residual_sum (n=2): 0.000673786 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 29.5184 bond_residual_sum (n=20): 19.3992 nonbonded_residual_sum (n=97): 0.507782 angle_residual_sum (n=33): 6.61389 dihedral_residual_sum (n=3): 2.68534 chirality_residual_sum (n=1): 0.311507 planarity_residual_sum (n=2): 0.000673786 norm of gradients: 454.865 Energies after minimization: target: 0.3209 bond_residual_sum (n=20): 0.0119223 nonbonded_residual_sum (n=97): 0.0182031 angle_residual_sum (n=33): 0.26802 dihedral_residual_sum (n=3): 0.00366807 chirality_residual_sum (n=1): 0.0190864 planarity_residual_sum (n=2): 2.27556e-14 norm of gradients: 1.6773e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/tyr.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 13 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 13 Number of chains: 1 Number of residues, atoms: 1, 13 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.07, per 1000 atoms: 5.13 Residue name: TYR%COO TYR Missing hydrogen atoms: ['HE2', 'HE1', 'HD1', 'H', 'HH', 'HD2', 'HA', 'HB1', 'HB2'] missing HE2: bond: CE2 HE2 bond distance = 0.930 HE2: angle: HE2 CE2 CD2 = 120.200 HE2: angle: CZ CE2 HE2 = 120.200 Building: HE2 ... missing HE1: bond: CE1 HE1 bond distance = 0.930 HE1: angle: HE1 CE1 CZ = 120.200 HE1: angle: CD1 CE1 HE1 = 120.200 Building: HE1 ... missing HD1: bond: CD1 HD1 bond distance = 0.930 HD1: angle: HD1 CD1 CE1 = 119.400 HD1: angle: CG CD1 HD1 = 119.400 Building: HD1 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HH: bond: OH HH bond distance = 0.820 HH: angle: CZ OH HH = 110.000 Building: HH ... missing HD2: bond: CD2 HD2 bond distance = 0.930 HD2: angle: HD2 CD2 CE2 = 119.400 HD2: angle: CG CD2 HD2 = 119.400 Building: HD2 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: TYR ['H'] Build 8 from 9 % = 88.8888888889 ('TYR', ['H']) tyr.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 21 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 21 Number of chains: 1 Number of residues, atoms: 1, 21 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 2.38 Number of scatterers: 21 At special positions: 0 Unit cell: (72.24, 72.01, 86.99, 90, 90, 90) Space group: P 21 21 21 (No. 19) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 3 8.00 N 1 7.00 C 9 6.00 H 8 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.82 - 0.97: 5 0.97 - 1.11: 3 1.11 - 1.26: 2 1.26 - 1.40: 1 1.40 - 1.55: 10 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA TYR 1 " - " N TYR 1 " 1.458 1.507 -0.049 2.77e+03 6.73e+00 " CA TYR 1 " - "HA TYR 1 " 0.980 1.021 -0.041 2.50e+03 4.14e+00 " CD2 TYR 1 " - " CG TYR 1 " 1.389 1.429 -0.040 2.27e+03 3.69e+00 " CG TYR 1 " - " CD1 TYR 1 " 1.389 1.429 -0.040 2.27e+03 3.65e+00 " CZ TYR 1 " - " CE2 TYR 1 " 1.378 1.414 -0.036 1.74e+03 2.22e+00 ... (remaining 16 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 18 2.79 - 3.31: 23 3.31 - 3.83: 22 3.83 - 4.35: 12 4.35 - 4.87: 28 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HE2 TYR 1 " - "HH TYR 1 " 2.274 2.400 "HE1 TYR 1 " - "HD1 TYR 1 " 2.340 1.600 "HE2 TYR 1 " - "HD2 TYR 1 " 2.341 1.600 " CE2 TYR 1 " - "HH TYR 1 " 2.402 2.013 "HA TYR 1 " - "HB2 TYR 1 " 2.442 1.600 ... (remaining 98 not shown) Histogram of dihedral angle deviations from ideal: 4.49 - 15.60: 2 15.60 - 26.70: 0 26.70 - 37.81: 1 37.81 - 48.92: 0 48.92 - 60.03: 1 Dihedral angle restraints sorted by residual: " CE1 TYR 1 " " OH TYR 1 " " CZ TYR 1 " "HH TYR 1 " ideal model delta periodicty weight residual -60.00 -179.97 -60.03 2 1.11e-03 4.00e+00 " OXT TYR 1 " " C TYR 1 " " CA TYR 1 " " N TYR 1 " ideal model delta periodicty weight residual 160.00 -49.67 29.67 2 1.11e-03 9.78e-01 " CG TYR 1 " " CB TYR 1 " " CA TYR 1 " " N TYR 1 " ideal model delta periodicty weight residual 180.00 -68.78 8.78 3 4.44e-03 3.42e-01 " CA TYR 1 " " CB TYR 1 " " CG TYR 1 " " CD1 TYR 1 " ideal model delta periodicty weight residual 90.00 -85.51 -4.49 2 2.50e-03 5.04e-02 target: 40.6989 bond_residual_sum (n=21): 28.8817 nonbonded_residual_sum (n=103): 0.00398956 angle_residual_sum (n=34): 5.73976 dihedral_residual_sum (n=4): 5.37431 chirality_residual_sum (n=1): 0.660392 planarity_residual_sum (n=2): 0.0386784 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 40.6989 bond_residual_sum (n=21): 28.8817 nonbonded_residual_sum (n=103): 0.00398956 angle_residual_sum (n=34): 5.73976 dihedral_residual_sum (n=4): 5.37431 chirality_residual_sum (n=1): 0.660392 planarity_residual_sum (n=2): 0.0386784 norm of gradients: 573.533 Energies after minimization: target: 0.312425 bond_residual_sum (n=21): 0.00419844 nonbonded_residual_sum (n=103): 0.0140475 angle_residual_sum (n=34): 0.272538 dihedral_residual_sum (n=4): 0.00247108 chirality_residual_sum (n=1): 0.0191155 planarity_residual_sum (n=2): 5.49657e-05 norm of gradients: 1.08581e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/trp.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 15 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 15 Number of chains: 1 Number of residues, atoms: 1, 15 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.07, per 1000 atoms: 4.44 Residue name: TRP%COO TRP Missing hydrogen atoms: ['HH2', 'HE1', 'HD1', 'HE3', 'H', 'HZ3', 'HZ2', 'HA', 'HB1', 'HB2'] missing HH2: bond: CH2 HH2 bond distance = 0.930 HH2: angle: HH2 CH2 CZ2 = 119.250 HH2: angle: CZ3 CH2 HH2 = 119.250 Building: HH2 ... missing HE1: bond: NE1 HE1 bond distance = 0.860 HE1: angle: HE1 NE1 CE2 = 125.550 HE1: angle: CD1 NE1 HE1 = 125.550 Building: HE1 ... missing HD1: bond: CD1 HD1 bond distance = 0.930 HD1: angle: HD1 CD1 NE1 = 124.900 HD1: angle: CG CD1 HD1 = 124.900 Building: HD1 ... missing HE3: bond: CE3 HE3 bond distance = 0.930 HE3: angle: HE3 CE3 CZ3 = 120.700 HE3: angle: CD2 CE3 HE3 = 120.700 Building: HE3 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HZ3: bond: CZ3 HZ3 bond distance = 0.930 HZ3: angle: HZ3 CZ3 CH2 = 119.450 HZ3: angle: CE3 CZ3 HZ3 = 119.450 Building: HZ3 ... missing HZ2: bond: CZ2 HZ2 bond distance = 0.930 HZ2: angle: CH2 CZ2 HZ2 = 121.250 HZ2: angle: CE2 CZ2 HZ2 = 121.250 Building: HZ2 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: TRP ['H'] Build 9 from 10 % = 90.0 ('TRP', ['H']) trp.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 24 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 24 Number of chains: 1 Number of residues, atoms: 1, 24 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 1.39 Number of scatterers: 24 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 2 7.00 C 11 6.00 H 9 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.86 - 1.00: 8 1.00 - 1.14: 1 1.14 - 1.27: 2 1.27 - 1.41: 4 1.41 - 1.55: 10 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA TRP 1 " - " N TRP 1 " 1.458 1.507 -0.049 2.77e+03 6.78e+00 " CE3 TRP 1 " - " CD2 TRP 1 " 1.398 1.433 -0.035 3.91e+03 4.74e+00 " CA TRP 1 " - "HA TRP 1 " 0.980 1.020 -0.040 2.50e+03 4.09e+00 " CZ2 TRP 1 " - " CH2 TRP 1 " 1.368 1.403 -0.035 2.77e+03 3.34e+00 " CZ2 TRP 1 " - " CE2 TRP 1 " 1.394 1.427 -0.033 2.27e+03 2.47e+00 ... (remaining 20 not shown) Histogram of nonbonded interaction distances: 2.34 - 2.85: 20 2.85 - 3.36: 33 3.36 - 3.87: 26 3.87 - 4.38: 22 4.38 - 4.90: 35 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HH2 TRP 1 " - "HZ2 TRP 1 " 2.339 1.600 "HH2 TRP 1 " - "HZ3 TRP 1 " 2.347 1.600 "HE3 TRP 1 " - "HZ3 TRP 1 " 2.349 1.600 "HE1 TRP 1 " - "HD1 TRP 1 " 2.411 1.600 "HA TRP 1 " - "HB2 TRP 1 " 2.445 1.600 ... (remaining 131 not shown) Histogram of dihedral angle deviations from ideal: 0.23 - 6.06: 1 6.06 - 11.89: 1 11.89 - 17.72: 0 17.72 - 23.55: 0 23.55 - 29.38: 1 Dihedral angle restraints sorted by residual: " N TRP 1 " " C TRP 1 " " CA TRP 1 " " OXT TRP 1 " ideal model delta periodicty weight residual -160.00 -130.62 -29.38 2 1.11e-03 9.59e-01 " CG TRP 1 " " CB TRP 1 " " CA TRP 1 " " N TRP 1 " ideal model delta periodicty weight residual 180.00 -69.24 9.24 3 4.44e-03 3.79e-01 " CA TRP 1 " " CB TRP 1 " " CG TRP 1 " " CD1 TRP 1 " ideal model delta periodicty weight residual 90.00 90.23 -0.23 2 2.50e-03 1.27e-04 target: 38.5693 bond_residual_sum (n=25): 30.5434 nonbonded_residual_sum (n=136): 0 angle_residual_sum (n=42): 5.981 dihedral_residual_sum (n=3): 1.33836 chirality_residual_sum (n=1): 0.679262 planarity_residual_sum (n=2): 0.0272789 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 38.5693 bond_residual_sum (n=25): 30.5434 nonbonded_residual_sum (n=136): 0 angle_residual_sum (n=42): 5.981 dihedral_residual_sum (n=3): 1.33836 chirality_residual_sum (n=1): 0.679262 planarity_residual_sum (n=2): 0.0272789 norm of gradients: 676.859 Energies after minimization: target: 0.278657 bond_residual_sum (n=25): 0.00650123 nonbonded_residual_sum (n=136): 6.42458e-05 angle_residual_sum (n=42): 0.25284 dihedral_residual_sum (n=3): 6.66092e-07 chirality_residual_sum (n=1): 0.0192505 planarity_residual_sum (n=2): 1.05352e-14 norm of gradients: 1.11365e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/thr.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 8 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 8 Number of chains: 1 Number of residues, atoms: 1, 8 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 4.17 Residue name: THR%COO THR Missing hydrogen atoms: ['HA', 'H', 'HG1', 'HG21', 'HB', 'HG23', 'HG22'] missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG1: bond: OG1 HG1 bond distance = 0.820 HG1: angle: CB OG1 HG1 = 110.000 Building: HG1 Unknown hydrogen type: HG1 missing HG21: bond: CG2 HG21 bond distance = 0.960 HG21: angle: HG21 CG2 HG22 = 109.000 HG21: angle: HG21 CG2 HG23 = 109.000 HG21: angle: CB CG2 HG21 = 110.000 Building: HG21 ... missing HB: bond: CB HB bond distance = 0.970 HB: angle: HB CB OG1 = 109.000 HB: angle: HB CB CG2 = 108.000 HB: angle: CA CB HB = 109.000 Building: HB Building: HB Still missing: THR ['H', 'HG1'] Build 5 from 7 % = 71.4285714286 ('THR', ['H', 'HG1']) thr.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 13 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 13 Number of chains: 1 Number of residues, atoms: 1, 13 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 2.56 Number of scatterers: 13 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 3 8.00 N 1 7.00 C 4 6.00 H 5 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.96 - 1.08: 5 1.08 - 1.20: 0 1.20 - 1.32: 2 1.32 - 1.44: 1 1.44 - 1.56: 4 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CB THR 1 " - "HB THR 1 " 0.970 1.029 -0.059 2.50e+03 8.81e+00 " CA THR 1 " - " N THR 1 " 1.458 1.508 -0.050 2.77e+03 6.87e+00 " CA THR 1 " - "HA THR 1 " 0.980 1.031 -0.051 2.50e+03 6.60e+00 " C THR 1 " - " OXT THR 1 " 1.231 1.250 -0.019 2.50e+03 8.89e-01 " C THR 1 " - " O THR 1 " 1.231 1.250 -0.019 2.50e+03 8.66e-01 ... (remaining 7 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.70: 8 2.70 - 3.24: 15 3.24 - 3.78: 8 3.78 - 4.32: 4 4.32 - 4.85: 9 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HG21 THR 1 " - "HB THR 1 " 2.165 1.600 "HA THR 1 " - "HG22 THR 1 " 2.360 2.400 " OG1 THR 1 " - "HG23 THR 1 " 2.377 1.813 "HA THR 1 " - "HB THR 1 " 2.451 1.600 " O THR 1 " - "HA THR 1 " 2.459 1.813 ... (remaining 39 not shown) Histogram of dihedral angle deviations from ideal: 8.60 - 15.06: 1 15.06 - 21.53: 0 21.53 - 28.00: 0 28.00 - 34.47: 1 34.47 - 40.94: 1 Dihedral angle restraints sorted by residual: " CA THR 1 " " CB THR 1 " " CG2 THR 1 " "HG23 THR 1 " ideal model delta periodicty weight residual 60.00 100.94 -40.94 3 1.11e-03 1.86e+00 " OXT THR 1 " " C THR 1 " " CA THR 1 " " N THR 1 " ideal model delta periodicty weight residual 160.00 -49.57 29.57 2 1.11e-03 9.72e-01 " N THR 1 " " CB THR 1 " " CA THR 1 " " CG2 THR 1 " ideal model delta periodicty weight residual -180.00 68.60 -8.60 3 4.44e-03 3.28e-01 target: 41.9254 bond_residual_sum (n=12): 24.73 nonbonded_residual_sum (n=44): 8.6912e-05 angle_residual_sum (n=21): 13.1355 dihedral_residual_sum (n=3): 3.16212 chirality_residual_sum (n=2): 0.896754 planarity_residual_sum (n=1): 0.000866164 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 41.9254 bond_residual_sum (n=12): 24.73 nonbonded_residual_sum (n=44): 8.6912e-05 angle_residual_sum (n=21): 13.1355 dihedral_residual_sum (n=3): 3.16212 chirality_residual_sum (n=2): 0.896754 planarity_residual_sum (n=1): 0.000866164 norm of gradients: 845.061 Energies after minimization: target: 0.316755 bond_residual_sum (n=12): 0.00186294 nonbonded_residual_sum (n=44): 0.0106858 angle_residual_sum (n=21): 0.279242 dihedral_residual_sum (n=3): 0.00149726 chirality_residual_sum (n=2): 0.0234672 planarity_residual_sum (n=1): 1.98965e-16 norm of gradients: 1.02222e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/val.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 8 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 8 Number of chains: 1 Number of residues, atoms: 1, 8 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 4.17 Residue name: VAL%COO VAL Missing hydrogen atoms: ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HG13', 'HB', 'HG23', 'HA'] missing HG22: bond: CG2 HG22 bond distance = 0.960 HG22: angle: HG21 CG2 HG22 = 110.000 HG22: angle: HG22 CG2 HG23 = 110.000 HG22: angle: CB CG2 HG22 = 109.000 Building: HG22 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG11: bond: CG1 HG11 bond distance = 0.960 HG11: angle: HG11 CG1 HG12 = 110.000 HG11: angle: HG11 CG1 HG13 = 110.000 HG11: angle: CB CG1 HG11 = 109.000 Building: HG11 ... missing HB: bond: CB HB bond distance = 0.980 HB: angle: HB CB CG1 = 108.000 HB: angle: HB CB CG2 = 108.000 HB: angle: CA CB HB = 109.000 Building: HB missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA Still missing: VAL ['H'] Build 8 from 9 % = 88.8888888889 ('VAL', ['H']) val.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 16 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 16 Number of chains: 1 Number of residues, atoms: 1, 16 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 2.08 Number of scatterers: 16 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 5 6.00 H 8 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.96 - 1.08: 7 1.08 - 1.21: 1 1.21 - 1.33: 2 1.33 - 1.46: 0 1.46 - 1.58: 5 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA VAL 1 " - "HA VAL 1 " 0.980 1.091 -0.111 2.50e+03 3.07e+01 " CA VAL 1 " - " N VAL 1 " 1.458 1.505 -0.047 2.77e+03 6.17e+00 " CB VAL 1 " - "HB VAL 1 " 0.980 1.026 -0.046 2.50e+03 5.22e+00 " CB VAL 1 " - " CA VAL 1 " 1.540 1.581 -0.041 1.37e+03 2.30e+00 " C VAL 1 " - " O VAL 1 " 1.231 1.250 -0.019 2.50e+03 9.13e-01 ... (remaining 10 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.60: 10 2.60 - 3.15: 20 3.15 - 3.71: 24 3.71 - 4.26: 13 4.26 - 4.81: 7 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HG23 VAL 1 " - "HG13 VAL 1 " 2.050 2.400 "HG12 VAL 1 " - "HB VAL 1 " 2.164 1.600 "HG21 VAL 1 " - "HB VAL 1 " 2.186 1.600 "HG11 VAL 1 " - "HA VAL 1 " 2.372 2.400 " CG2 VAL 1 " - "HG13 VAL 1 " 2.458 2.093 ... (remaining 69 not shown) Histogram of dihedral angle deviations from ideal: 4.61 - 16.45: 2 16.45 - 28.29: 1 28.29 - 40.13: 0 40.13 - 51.97: 0 51.97 - 63.81: 1 Dihedral angle restraints sorted by residual: " CA VAL 1 " " CB VAL 1 " " CG1 VAL 1 " "HG13 VAL 1 " ideal model delta periodicty weight residual 60.00 123.81 -63.81 2 1.11e-03 4.52e+00 " OXT VAL 1 " " C VAL 1 " " CA VAL 1 " " N VAL 1 " ideal model delta periodicty weight residual 160.00 135.14 24.86 2 1.11e-03 6.87e-01 " CA VAL 1 " " CB VAL 1 " " CG2 VAL 1 " "HG23 VAL 1 " ideal model delta periodicty weight residual 60.00 -135.02 15.02 2 1.11e-03 2.51e-01 " N VAL 1 " " CB VAL 1 " " CA VAL 1 " " CG2 VAL 1 " ideal model delta periodicty weight residual -180.00 -55.39 -4.61 3 4.44e-03 9.44e-02 target: 64.3134 bond_residual_sum (n=15): 47.3506 nonbonded_residual_sum (n=74): 0.352641 angle_residual_sum (n=27): 10.9254 dihedral_residual_sum (n=4): 5.55583 chirality_residual_sum (n=2): 0.128855 planarity_residual_sum (n=1): 5.12181e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 64.3134 bond_residual_sum (n=15): 47.3506 nonbonded_residual_sum (n=74): 0.352641 angle_residual_sum (n=27): 10.9254 dihedral_residual_sum (n=4): 5.55583 chirality_residual_sum (n=2): 0.128855 planarity_residual_sum (n=1): 5.12181e-05 norm of gradients: 882.162 Energies after minimization: target: 0.461993 bond_residual_sum (n=15): 0.00169129 nonbonded_residual_sum (n=74): 0.18329 angle_residual_sum (n=27): 0.241707 dihedral_residual_sum (n=4): 0.0197328 chirality_residual_sum (n=2): 0.0155419 planarity_residual_sum (n=1): 2.974e-05 norm of gradients: 1.25107e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/cys.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 7 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 7 Number of chains: 1 Number of residues, atoms: 1, 7 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.02, per 1000 atoms: 2.38 Residue name: CYS%COO CYS Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HG', 'HB2'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB SG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 and HB2 Building: HB1 and HB2 missing HG: bond: HG SG bond distance = 1.340 HG: angle: CB SG HG = 109.000 Building: HG Building: HG ... Still missing: CYS ['H'] Build 4 from 5 % = 80.0 ('CYS', ['H']) cys.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 11 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 11 Number of chains: 1 Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.03, per 1000 atoms: 3.03 Number of scatterers: 11 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 1 16.00 O 2 8.00 N 1 7.00 C 3 6.00 H 4 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.97 - 1.14: 3 1.14 - 1.31: 2 1.31 - 1.48: 1 1.48 - 1.65: 3 1.65 - 1.82: 1 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA CYS 1 " - "HA CYS 1 " 0.980 1.072 -0.092 2.50e+03 2.12e+01 " CA CYS 1 " - " N CYS 1 " 1.458 1.506 -0.048 2.77e+03 6.44e+00 " CB CYS 1 " - " CA CYS 1 " 1.530 1.561 -0.031 2.50e+03 2.47e+00 " C CYS 1 " - " OXT CYS 1 " 1.231 1.250 -0.019 2.50e+03 9.05e-01 " C CYS 1 " - " O CYS 1 " 1.231 1.249 -0.018 2.50e+03 8.46e-01 ... (remaining 5 not shown) Histogram of nonbonded interaction distances: 2.37 - 2.78: 6 2.78 - 3.19: 5 3.19 - 3.60: 12 3.60 - 4.01: 1 4.01 - 4.42: 5 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HA CYS 1 " - "HB1 CYS 1 " 2.369 1.600 "HA CYS 1 " - "HB2 CYS 1 " 2.402 1.600 " OXT CYS 1 " - "HA CYS 1 " 2.467 1.813 " O CYS 1 " - "HG CYS 1 " 2.593 2.720 " C CYS 1 " - "HB2 CYS 1 " 2.721 1.967 ... (remaining 24 not shown) Histogram of dihedral angle deviations from ideal: 0.69 - 12.55: 1 12.55 - 24.41: 0 24.41 - 36.27: 1 36.27 - 48.13: 0 48.13 - 59.99: 1 Dihedral angle restraints sorted by residual: " CA CYS 1 " " CB CYS 1 " " SG CYS 1 " "HG CYS 1 " ideal model delta periodicty weight residual 180.00 -0.01 -59.99 3 4.44e-03 1.60e+01 " OXT CYS 1 " " C CYS 1 " " CA CYS 1 " " N CYS 1 " ideal model delta periodicty weight residual 160.00 133.17 26.83 2 1.11e-03 8.00e-01 " N CYS 1 " " CB CYS 1 " " CA CYS 1 " " SG CYS 1 " ideal model delta periodicty weight residual -180.00 -59.31 -0.69 3 4.44e-03 2.14e-03 target: 59.9793 bond_residual_sum (n=10): 32.5394 nonbonded_residual_sum (n=29): 0.00698155 angle_residual_sum (n=16): 10.4642 dihedral_residual_sum (n=3): 16.7978 chirality_residual_sum (n=1): 0.170388 planarity_residual_sum (n=1): 0.000445961 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 59.9793 bond_residual_sum (n=10): 32.5394 nonbonded_residual_sum (n=29): 0.00698155 angle_residual_sum (n=16): 10.4642 dihedral_residual_sum (n=3): 16.7978 chirality_residual_sum (n=1): 0.170388 planarity_residual_sum (n=1): 0.000445961 norm of gradients: 705.658 Energies after minimization: target: 0.29813 bond_residual_sum (n=10): 0.00163257 nonbonded_residual_sum (n=29): 5.90655e-05 angle_residual_sum (n=16): 0.2772 dihedral_residual_sum (n=3): 4.25347e-07 chirality_residual_sum (n=1): 0.0192382 planarity_residual_sum (n=1): 1.72841e-14 norm of gradients: 1.27055e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ser.pdb Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 7 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 7 Number of chains: 1 Number of residues, atoms: 1, 7 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.02, per 1000 atoms: 2.38 Residue name: SER%COO SER Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HG', 'HB2'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB OG = 109.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 and HB2 missing HG: bond: OG HG bond distance = 0.820 HG: angle: CB OG HG = 110.000 Building: HG Building: HG ... Still missing: SER ['H'] Build 4 from 5 % = 80.0 ('SER', ['H']) ser.pdb_h Monomer Library directory: "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 11 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 11 Number of chains: 1 Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.02, per 1000 atoms: 1.52 Number of scatterers: 11 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 3 8.00 N 1 7.00 C 3 6.00 H 4 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.82 - 0.96: 1 0.96 - 1.11: 3 1.11 - 1.26: 2 1.26 - 1.40: 0 1.40 - 1.55: 4 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA SER 1 " - " N SER 1 " 1.458 1.504 -0.046 2.77e+03 5.86e+00 " CA SER 1 " - "HA SER 1 " 0.980 1.027 -0.047 2.50e+03 5.50e+00 " C SER 1 " - " OXT SER 1 " 1.231 1.249 -0.018 2.50e+03 8.06e-01 " C SER 1 " - " O SER 1 " 1.231 1.249 -0.018 2.50e+03 7.75e-01 " CB SER 1 " - " CA SER 1 " 1.530 1.545 -0.015 2.50e+03 5.78e-01 ... (remaining 5 not shown) Histogram of nonbonded interaction distances: 2.35 - 2.71: 11 2.71 - 3.07: 4 3.07 - 3.42: 9 3.42 - 3.78: 1 3.78 - 4.14: 4 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HA SER 1 " - "HB1 SER 1 " 2.352 1.600 " CA SER 1 " - "HG SER 1 " 2.363 2.100 "HA SER 1 " - "HB2 SER 1 " 2.400 1.600 " O SER 1 " - "HG SER 1 " 2.419 2.720 " OXT SER 1 " - "HA SER 1 " 2.458 1.813 ... (remaining 24 not shown) Histogram of dihedral angle deviations from ideal: 0.03 - 5.75: 2 5.75 - 11.46: 0 11.46 - 17.17: 0 17.17 - 22.88: 0 22.88 - 28.59: 1 Dihedral angle restraints sorted by residual: " N SER 1 " " C SER 1 " " CA SER 1 " " OXT SER 1 " ideal model delta periodicty weight residual -160.00 -131.41 -28.59 2 1.11e-03 9.08e-01 " OG SER 1 " " CB SER 1 " " CA SER 1 " " N SER 1 " ideal model delta periodicty weight residual 180.00 57.04 2.96 3 4.44e-03 3.89e-02 " CA SER 1 " " OG SER 1 " " CB SER 1 " "HG SER 1 " ideal model delta periodicty weight residual -180.00 -0.03 0.03 2 1.11e-03 1.32e-06 target: 21.3723 bond_residual_sum (n=10): 13.8342 nonbonded_residual_sum (n=29): 0.267807 angle_residual_sum (n=16): 5.87119 dihedral_residual_sum (n=3): 0.947303 chirality_residual_sum (n=1): 0.451758 planarity_residual_sum (n=1): 5.48188e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 21.3723 bond_residual_sum (n=10): 13.8342 nonbonded_residual_sum (n=29): 0.267807 angle_residual_sum (n=16): 5.87119 dihedral_residual_sum (n=3): 0.947303 chirality_residual_sum (n=1): 0.451758 planarity_residual_sum (n=1): 5.48188e-05 norm of gradients: 479.96 Energies after minimization: target: 0.488047 bond_residual_sum (n=10): 0.0008863 nonbonded_residual_sum (n=29): 0.218405 angle_residual_sum (n=16): 0.244787 dihedral_residual_sum (n=3): 0.00948409 chirality_residual_sum (n=1): 0.014485 planarity_residual_sum (n=1): 1.84333e-14 norm of gradients: 9.96217e-06 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/max_lik/tst_maxlik.py u+s,u,s: 48.53 47.98 0.55 micro-seconds/tick: 11.661 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/masks/tst_masks.py P 1 P -1 P 1 2 1 C 1 2/c 1 P 2 2 2 I m m a P 4 P 41 I 41/a c d :2 P 3 P 31 P 3 1 m R -3 c :H P 6 P 63/m m c P 2 3 I a -3 d I 4/m c m (a+b-1/6,-a+b,c+1/4) u+s,u,s: 10.62 9.22 1.40 micro-seconds/tick: 13.316 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/max_lik/tst_max_lik.py P 1 P -1 P 1 2 1 C 1 2/c 1 P 2 2 2 I m m a P 4 P 41 I 41/a c d :2 P 3 P 31 P 3 1 m R -3 c :H P 6 P 63/m m c P 2 3 I a -3 d I 4/m c m (a+b-1/6,-a+b,c+1/4) u+s,u,s: 31.18 29.00 2.18 micro-seconds/tick: 5.485 P 1 P -1 P 1 2 1 C 1 2/c 1 P 2 2 2 I m m a P 4 P 41 I 41/a c d :2 P 3 P 31 P 3 1 m R -3 c :H P 6 P 63/m m c P 2 3 I a -3 d I 4/m c m (a+b-1/6,-a+b,c+1/4) u+s,u,s: 96.00 87.67 8.33 micro-seconds/tick: 15.618 OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dynamics/tst_cartesian_dynamics.py u+s,u,s: 6.68 6.03 0.65 micro-seconds/tick: 1.892 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tls.py |-----------------------------------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 40.4770 20.8090 77.3260 | |T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300| |L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300| |S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100| |S23= 0.2300 S31= 0.3100 S32= 0.3200 | |TLS group number 2: | | Origin (x,y,z) = 16.2750 -1.2230 59.5040 | |T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600| |L11= 2.1100 L22= 2.2200 L33= 2.3300 L12= 2.1200 L13= 2.1300 L23= 2.2300| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |-----------------------------------------------------------------------------| TLS from Uaniso: |-----------------------------------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 40.4765 20.8088 77.3262 | |T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300| |L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300| |S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100| |S23= 0.2300 S31= 0.3100 S32= 0.3200 | |TLS group number 2: | | Origin (x,y,z) = 16.2748 -1.2233 59.5036 | |T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600| |L11= 2.1100 L22= 2.2200 L33= 2.3300 L12= 2.1200 L13= 2.1300 L23= 2.2300| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |-----------------------------------------------------------------------------| u+s,u,s: 129.80 123.40 6.40 micro-seconds/tick: 7.472 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tls_refinement_fft.py random_seed: 463995628 |-----------------------------------------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 17.09 max = 53.74 mean = 35.10 | | Isotropic B only: min = 17.09 max = 53.74 mean = 35.10 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 17.095 - 20.759: 12 | 17.095 - 20.759: 12 | | 20.759 - 24.423: 0 | 20.759 - 24.423: 0 | | 24.423 - 28.088: 0 | 24.423 - 28.088: 0 | | 28.088 - 31.752: 0 | 28.088 - 31.752: 0 | | 31.752 - 35.416: 8 | 31.752 - 35.416: 8 | | 35.416 - 39.080: 4 | 35.416 - 39.080: 4 | | 39.080 - 42.744: 0 | 39.080 - 42.744: 0 | | 42.744 - 46.409: 0 | 42.744 - 46.409: 0 | | 46.409 - 50.073: 0 | 46.409 - 50.073: 0 | | 50.073 - 53.737: 12 | 50.073 - 53.737: 12 | |-----------------------------------------------------------------------------| |-ANSWER----------------------------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300| |L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300| |S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100| |S23= 0.2300 S31= 0.3100 S32= 0.3200 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600| |L11= 2.2200 L22= 2.4400 L33= 2.6600 L12= 2.2400 L13= 2.2600 L23= 2.4600| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.3300 T22= 0.6600 T33= 0.9900 T12= 0.3600 T13= 0.3900 T23= 0.6900| |L11= 2.3300 L22= 2.6600 L33= 2.9900 L12= 2.3600 L13= 2.3900 L23= 2.6900| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |-----------------------------------------------------------------------------| |----(resolution: 1.50 - 11.82 A)---------------------------------------------| | | | r_work= 0.0000 r_free= 0.0000 ksol= 0.00 Bsol= 0.00 scale= 1.000 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | maximum likelihood estimate for coordinate error: -0.00 A | | x-ray target function (ls_wunit_k1) for work reflections: 0.000000 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Bin Resolution Compl. No. Refl. R-factors Targets | |number range work test work test work test| | 1: 11.8227 - 1.5003 1.00 947 10 0.0000 0.0000 0 0| |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 11.8227 - 1.5003 947 10 1.00 0.00 0.00 1.00 0.00| |alpha: min = 1.00 max = 1.00 mean = 1.00| |beta: min = 0.00 max = 0.00 mean = 0.00| |figures of merit: min = 1.00 max = 1.00 mean = 1.00| |phase err.(work): min = 0.00 max = 0.00 mean = 0.00| |phase err.(test): min = 0.00 max = 0.00 mean = 0.00| |-----------------------------------------------------------------------------| |----(resolution: 1.50 - 11.82 A)---------------------------------------------| | | | r_work= 0.4872 r_free= 0.4411 ksol= 0.00 Bsol= 0.00 scale= 1.066 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | maximum likelihood estimate for coordinate error: 0.33 A | | x-ray target function (ls_wunit_k1) for work reflections: 0.165224 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Bin Resolution Compl. No. Refl. R-factors Targets | |number range work test work test work test| | 1: 11.8227 - 1.5003 1.00 947 10 0.4872 0.4411 0.16522 0.079615| |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 11.8227 - 1.5003 947 10 0.37 61.63 57.31 1.01 33.00| |alpha: min = 1.01 max = 1.01 mean = 1.01| |beta: min = 33.00 max = 33.00 mean = 33.00| |figures of merit: min = 0.00 max = 1.00 mean = 0.37| |phase err.(work): min = 0.00 max = 89.98 mean = 61.63| |phase err.(test): min = 0.00 max = 84.73 mean = 57.31| |-----------------------------------------------------------------------------| ******************************************************************************** None |-TLS refinement: start model-------------------------------------------------| | target_work(ls_wunit_k1) = 0.165224 r_work = 0.4872 r_free = 0.4411 | |-----------------------------------------------------------------------------| |-TLS refinement: start model-------------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 25.00 max = 25.00 mean = 25.00 | | Isotropic B only: min = 25.00 max = 25.00 mean = 25.00 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 25.000 - 25.000: 36 | 25.000 - 25.000: 36 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | |-----------------------------------------------------------------------------| |-TLS refinement: start parameters--------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.2665 T22= 0.2955 T33= 0.3006 T12= 0.0198 T13= 0.0019 T23= -0.0139| |L11= 2.0000 L22= 2.0000 L33= 2.0000 L12= 2.0000 L13= 2.0000 L23= 2.0000| |S11= 0.1644 S22= -0.3019 S33= 0.1376 S12= -0.1189 S13= -0.0140 S21= -0.0289| |S23= -0.1977 S31= -0.0414 S32= 0.3099 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2801 T22= 0.2631 T33= 0.3041 T12= 0.0311 T13= -0.0018 T23= -0.0151| |L11= 2.0000 L22= 2.0000 L33= 2.0000 L12= 2.0000 L13= 2.0000 L23= 2.0000| |S11= -0.0471 S22= -0.2033 S33= 0.2504 S12= -0.2507 S13= -0.1734 S21= -0.1889| |S23= -0.2561 S31= 0.0587 S32= 0.4391 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.2990 T22= 0.2831 T33= 0.3094 T12= 0.0179 T13= -0.0022 T23= -0.0078| |L11= 2.0000 L22= 2.0000 L33= 2.0000 L12= 2.0000 L13= 2.0000 L23= 2.0000| |S11= -0.0132 S22= -0.1202 S33= 0.1334 S12= -0.1997 S13= -0.0992 S21= -0.1163| |S23= -0.1373 S31= 0.0333 S32= 0.2970 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 16.02 max = 23.40 mean = 19.61 | | Isotropic B only: min = 16.02 max = 23.40 mean = 19.61 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 16.019 - 16.757: 4 | 16.019 - 16.757: 4 | | 16.757 - 17.495: 8 | 16.757 - 17.495: 8 | | 17.495 - 18.233: 1 | 17.495 - 18.233: 1 | | 18.233 - 18.971: 1 | 18.233 - 18.971: 1 | | 18.971 - 19.709: 8 | 18.971 - 19.709: 8 | | 19.709 - 20.447: 2 | 19.709 - 20.447: 2 | | 20.447 - 21.185: 0 | 20.447 - 21.185: 0 | | 21.185 - 21.924: 0 | 21.185 - 21.924: 0 | | 21.924 - 22.662: 3 | 21.924 - 22.662: 3 | | 22.662 - 23.400: 9 | 22.662 - 23.400: 9 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1325 T22= 0.2277 T33= 0.2668 T12= 0.0940 T13= 0.0699 T23= 0.1316| |L11= 2.0000 L22= 1.9999 L33= 1.9998 L12= 1.9999 L13= 1.9999 L23= 1.9997| |S11= 0.1656 S22= -0.3031 S33= 0.1376 S12= -0.1195 S13= -0.0137 S21= -0.0240| |S23= -0.1978 S31= -0.0360 S32= 0.3090 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.1930 T22= 0.2252 T33= 0.3006 T12= 0.1263 T13= 0.0425 T23= 0.1516| |L11= 2.0000 L22= 1.9999 L33= 1.9999 L12= 1.9997 L13= 1.9999 L23= 1.9997| |S11= -0.0458 S22= -0.2030 S33= 0.2504 S12= -0.2508 S13= -0.1723 S21= -0.1873| |S23= -0.2573 S31= 0.0604 S32= 0.4387 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.2566 T22= 0.2743 T33= 0.3240 T12= 0.0813 T13= 0.0453 T23= 0.1308| |L11= 2.0001 L22= 2.0000 L33= 1.9999 L12= 1.9998 L13= 1.9999 L23= 1.9998| |S11= -0.0130 S22= -0.1207 S33= 0.1334 S12= -0.1997 S13= -0.0981 S21= -0.1147| |S23= -0.1379 S31= 0.0348 S32= 0.2967 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | target_work(ls_wunit_k1) = 0.044744 r_work = 0.2528 r_free = 0.2336 | |-----------------------------------------------------------------------------| |-TLS refinement: final values------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1325 T22= 0.2277 T33= 0.2668 T12= 0.0940 T13= 0.0699 T23= 0.1316| |L11= 2.0000 L22= 1.9999 L33= 1.9998 L12= 1.9999 L13= 1.9999 L23= 1.9997| |S11= 0.1656 S22= -0.3031 S33= 0.1376 S12= -0.1195 S13= -0.0137 S21= -0.0240| |S23= -0.1978 S31= -0.0360 S32= 0.3090 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.1930 T22= 0.2252 T33= 0.3006 T12= 0.1263 T13= 0.0425 T23= 0.1516| |L11= 2.0000 L22= 1.9999 L33= 1.9999 L12= 1.9997 L13= 1.9999 L23= 1.9997| |S11= -0.0458 S22= -0.2030 S33= 0.2504 S12= -0.2508 S13= -0.1723 S21= -0.1873| |S23= -0.2573 S31= 0.0604 S32= 0.4387 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.2566 T22= 0.2743 T33= 0.3240 T12= 0.0813 T13= 0.0453 T23= 0.1308| |L11= 2.0001 L22= 2.0000 L33= 1.9999 L12= 1.9998 L13= 1.9999 L23= 1.9998| |S11= -0.0130 S22= -0.1207 S33= 0.1334 S12= -0.1997 S13= -0.0981 S21= -0.1147| |S23= -0.1379 S31= 0.0348 S32= 0.2967 | |-----------------------------------------------------------------------------| u+s,u,s: 15.20 14.53 0.67 micro-seconds/tick: 5.014 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/examples/f_model_manager.py f_calc = f_obs = f_mask = r_free_flags = b_cart = (0.0, 0.0, 0.0, 0.0, 0.0, 0.0) k_sol = 0.0 b_sol = 0.0 target_name = None 0.270974679552 0.287285392076 Bin Resolution No. Refl. R-factors number range work test work test 1: 17.8179 - 3.8170 1000 97 0.2568 0.2994 2: 3.8170 - 3.0345 926 109 0.2662 0.2452 3: 3.0345 - 2.6524 920 98 0.2670 0.3053 4: 2.6524 - 2.4105 905 98 0.2757 0.2772 5: 2.4105 - 2.2381 899 98 0.2801 0.2877 6: 2.2381 - 2.1063 891 114 0.2765 0.3150 7: 2.1063 - 2.0010 887 103 0.2845 0.2947 |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 36.8046 - 3.8248 1008 96 0.33 63.72 66.27 0.30 35529.62| | 2: 3.8248 - 3.0363 931 109 0.42 56.90 57.87 0.77 19886.82| | 3: 3.0363 - 2.6526 921 99 0.70 35.06 35.57 1.04 8273.24| | 4: 2.6526 - 2.4101 906 98 0.78 28.32 29.49 0.83 4088.22| | 5: 2.4101 - 2.2374 904 98 0.79 27.04 27.85 0.81 3126.58| | 6: 2.2374 - 2.1055 893 114 0.78 28.03 30.01 0.81 2677.44| | 7: 2.1055 - 2.0001 888 103 0.79 27.35 29.40 0.82 2368.91| |alpha: min = 0.30 max = 1.09 mean = 0.76| |beta: min = 2368.91 max = 35529.62 mean = 11248.17| |figures of merit: min = 0.00 max = 1.00 mean = 0.65| |phase err.(work): min = 0.00 max = 89.98 mean = 38.58| |phase err.(test): min = 0.00 max = 89.98 mean = 39.42| |-----------------------------------------------------------------------------| OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solvent/tst_bulk_solvent_and_scaling_ls.py |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9806 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 0.04627 r_work= 0.1858 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.34 b_sol= 61.69 target_w = 0.0462568 r_work= 0.1855 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0004 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.34 b_sol= 61.69 target_w = 2.21605e-05 r_work= 0.0028 | | B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.021 | | mean alpha: 1.0009 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.34 b_sol= 61.69 target_w = 2.21605e-05 r_work= 0.0028 | | B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.021 | | mean alpha: 1.0009 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 1.30386e-07 r_work= 0.0003 | | B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.021 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 8.14365e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 8.14365e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.45403e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.25153e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9998 10.0006 -15.0000 0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS min.&grid s.: u+s,u,s: 7.72 6.47 1.25 micro-seconds/tick: 6.050 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9806 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.34 b_sol= 61.69 target_w = 0.0462568 r_work= 0.1855 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0004 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.34 b_sol= 61.69 target_w = 2.21605e-05 r_work= 0.0028 | | B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.021 | | mean alpha: 1.0009 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 1.30386e-07 r_work= 0.0003 | | B(11,22,33,12,13,23)= 5.0352 10.0130 -14.9841 0.0000 6.9954 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.021 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 8.14365e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.45403e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0008 10.0019 -14.9990 0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.25153e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9998 10.0006 -15.0000 0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23971e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9998 10.0006 -15.0000 0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23906e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS minimization: u+s,u,s: 8.93 7.58 1.35 micro-seconds/tick: 6.186 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9806 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.24008e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_ksolbsol: u+s,u,s: 9.22 7.83 1.38 micro-seconds/tick: 6.205 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.0462809 r_work= 0.1854 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.24008e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_ksolbsol: u+s,u,s: 9.48 8.08 1.40 micro-seconds/tick: 6.212 OK: LS fix_all 1: u+s,u,s: 9.50 8.10 1.40 micro-seconds/tick: 6.192 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0720514 r_work= 0.2083 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9806 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_all 2: u+s,u,s: 9.55 8.13 1.42 micro-seconds/tick: 6.184 OK: LS fix_all 3: u+s,u,s: 9.57 8.15 1.42 micro-seconds/tick: 6.165 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.26221e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.26221e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.26118e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.23922e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_all 4: u+s,u,s: 12.00 10.23 1.77 micro-seconds/tick: 5.864 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.0462809 r_work= 0.1854 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.24008e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0005 -15.0001 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_7: u+s,u,s: 12.20 10.42 1.78 micro-seconds/tick: 5.872 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0429589 r_work= 0.1809 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0008 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.93596e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.9997 10.0004 -15.0002 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_8: u+s,u,s: 12.40 10.60 1.80 micro-seconds/tick: 5.878 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0233657 r_work= 0.0767 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9824 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 5.98453e-06 r_work= 0.0010 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.26109e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_9: u+s,u,s: 14.65 12.48 2.17 micro-seconds/tick: 5.625 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0257632 r_work= 0.0809 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9810 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 7.19632e-05 r_work= 0.0042 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 3.79203e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_10: u+s,u,s: 15.85 13.48 2.37 micro-seconds/tick: 5.517 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0271222 r_work= 0.1165 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9911 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.26 b_sol= 15.00 target_w = 0.00710111 r_work= 0.0739 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0025 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 12.57 target_w = 0.00708798 r_work= 0.0735 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0017 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 12.57 target_w = 6.3955e-06 r_work= 0.0023 | | B(11,22,33,12,13,23)= 1.9974 3.9713 -6.0207 0.0000 2.9924 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.017 | | mean alpha: 1.0003 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 12.57 target_w = 6.3955e-06 r_work= 0.0023 | | B(11,22,33,12,13,23)= 1.9974 3.9713 -6.0207 0.0000 2.9924 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.017 | | mean alpha: 1.0003 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.43 target_w = 8.3593e-08 r_work= 0.0003 | | B(11,22,33,12,13,23)= 1.9974 3.9713 -6.0207 0.0000 2.9924 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.017 | | mean alpha: 1.0004 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.43 target_w = 9.07948e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9984 3.9982 -6.0020 0.0000 2.9998 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.43 target_w = 9.07948e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9984 3.9982 -6.0020 0.0000 2.9998 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 4.31372e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9984 3.9982 -6.0020 0.0000 2.9998 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.86427e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9996 4.0002 -6.0004 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.86427e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9996 4.0002 -6.0004 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.8272e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9996 4.0002 -6.0004 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82399e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82399e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82371e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.25 b_sol= 10.40 target_w = 3.82369e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0722999 r_work= 0.1659 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9774 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 20.00 target_w = 0.00728618 r_work= 0.0745 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0012 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 20.47 target_w = 0.00728545 r_work= 0.0745 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0015 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 20.47 target_w = 9.03958e-06 r_work= 0.0028 | | B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 20.00 target_w = 5.39384e-06 r_work= 0.0022 | | B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.96 target_w = 3.36792e-07 r_work= 0.0005 | | B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9991 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.96 target_w = 1.66635e-08 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.96 target_w = 1.66635e-08 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 4.37364e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.9036e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.9036e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.8878e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0759912 r_work= 0.1711 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9663 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.60 b_sol= 25.00 target_w = 0.0151173 r_work= 0.0916 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0011 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 46.81 target_w = 0.00709178 r_work= 0.0741 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0018 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 46.81 target_w = 1.15841e-05 r_work= 0.0028 | | B(11,22,33,12,13,23)= 2.0211 3.9867 -5.9925 0.0000 2.9921 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.005 | | mean alpha: 1.0010 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 46.81 target_w = 1.15841e-05 r_work= 0.0028 | | B(11,22,33,12,13,23)= 2.0211 3.9867 -5.9925 0.0000 2.9921 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.005 | | mean alpha: 1.0010 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.21 target_w = 8.53165e-08 r_work= 0.0003 | | B(11,22,33,12,13,23)= 2.0211 3.9867 -5.9925 0.0000 2.9921 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.005 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.21 target_w = 4.78989e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 4.0006 -5.9999 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.21 target_w = 4.78989e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 4.0006 -5.9999 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.84546e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 4.0006 -5.9999 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82434e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82434e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82309e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 3.82301e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0663448 r_work= 0.1448 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9569 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.60 b_sol= 55.00 target_w = 0.00936231 r_work= 0.0811 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0010 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 78.97 target_w = 0.00716259 r_work= 0.0742 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0019 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 78.97 target_w = 4.45093e-06 r_work= 0.0015 | | B(11,22,33,12,13,23)= 2.0033 3.9876 -6.0032 0.0000 2.9967 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.004 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 78.97 target_w = 4.45093e-06 r_work= 0.0015 | | B(11,22,33,12,13,23)= 2.0033 3.9876 -6.0032 0.0000 2.9967 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.004 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.11 target_w = 1.93064e-08 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0033 3.9876 -6.0032 0.0000 2.9967 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.004 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.11 target_w = 4.05819e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0004 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.11 target_w = 4.05819e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0004 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.92075e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0004 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91789e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91789e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 3.91786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0362149 r_work= 0.1267 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9870 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.32 b_sol= 20.00 target_w = 0.0071657 r_work= 0.0742 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0023 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 18.12 target_w = 0.00715261 r_work= 0.0738 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0017 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 18.12 target_w = 6.9229e-06 r_work= 0.0024 | | B(11,22,33,12,13,23)= 1.9904 3.9615 -6.0281 0.0000 2.9914 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.025 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 18.12 target_w = 6.9229e-06 r_work= 0.0024 | | B(11,22,33,12,13,23)= 1.9904 3.9615 -6.0281 0.0000 2.9914 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.025 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.04 target_w = 1.40623e-07 r_work= 0.0003 | | B(11,22,33,12,13,23)= 1.9904 3.9615 -6.0281 0.0000 2.9914 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.025 | | mean alpha: 1.0006 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.04 target_w = 1.22105e-08 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9984 3.9980 -6.0022 0.0000 2.9997 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.04 target_w = 1.22105e-08 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9984 3.9980 -6.0022 0.0000 2.9997 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 4.43763e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9984 3.9980 -6.0022 0.0000 2.9997 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.89355e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.89355e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86439e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0002 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86274e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86274e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86265e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.00 target_w = 3.86264e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0003 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0691506 r_work= 0.1436 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9632 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.60 b_sol= 65.00 target_w = 0.00731645 r_work= 0.0754 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0017 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 72.57 target_w = 0.00719567 r_work= 0.0743 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0019 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 72.57 target_w = 4.20676e-06 r_work= 0.0015 | | B(11,22,33,12,13,23)= 1.9951 3.9779 -6.0128 0.0000 2.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.013 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 72.57 target_w = 4.20676e-06 r_work= 0.0015 | | B(11,22,33,12,13,23)= 1.9951 3.9779 -6.0128 0.0000 2.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.013 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.48 target_w = 4.41778e-08 r_work= 0.0002 | | B(11,22,33,12,13,23)= 1.9951 3.9779 -6.0128 0.0000 2.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.013 | | mean alpha: 1.0003 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.48 target_w = 4.58442e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9996 4.0000 -6.0005 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.48 target_w = 4.58442e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9996 4.0000 -6.0005 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.9459e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9996 4.0000 -6.0005 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93554e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93554e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 3.93543e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: closest to real: u+s,u,s: 206.07 173.82 32.25 micro-seconds/tick: 4.900 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0137507 r_work= 0.1214 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8428 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.42679e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0137507 r_work= 0.1214 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8428 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.4812e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.42679e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0129345 r_work= 0.1162 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8249 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.78127e-05 r_work= 0.0039 | | B(11,22,33,12,13,23)= 9.5847 8.6555 5.6722 0.0000 -0.3821 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.971 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.78127e-05 r_work= 0.0039 | | B(11,22,33,12,13,23)= 9.5847 8.6555 5.6722 0.0000 -0.3821 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.971 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.94443e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 -0.1109 -0.3483 -0.5996 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0135027 r_work= 0.1194 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8200 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.35699e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.35699e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.31307e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0102047 r_work= 0.1053 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8648 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000126201 r_work= 0.0106 | | B(11,22,33,12,13,23)= 7.1469 7.2736 5.5943 0.0000 -1.0244 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.672 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000126201 r_work= 0.0106 | | B(11,22,33,12,13,23)= 7.1469 7.2736 5.5943 0.0000 -1.0244 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.672 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.74684e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 -1.2783 -0.3653 0.3518 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0093244 r_work= 0.1009 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8698 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.80464e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.80464e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.72799e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0123372 r_work= 0.1157 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8032 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.94383e-05 r_work= 0.0040 | | B(11,22,33,12,13,23)= 6.9754 7.0020 8.2478 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.408 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.94383e-05 r_work= 0.0040 | | B(11,22,33,12,13,23)= 6.9754 7.0020 8.2478 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.408 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 6.19185e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 -0.1385 -0.5272 0.6033 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0124245 r_work= 0.1160 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8025 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.30464e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.30464e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.30464e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00602801 r_work= 0.0817 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8421 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.92505e-06 r_work= 0.0031 | | B(11,22,33,12,13,23)= 5.5740 5.5432 5.1310 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.416 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.92505e-06 r_work= 0.0031 | | B(11,22,33,12,13,23)= 5.5740 5.5432 5.1310 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.416 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.03792e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.3988 -0.2103 -0.3390 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00617354 r_work= 0.0828 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8406 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.78343e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.78343e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.78343e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0100515 r_work= 0.1049 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8110 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.01764e-05 r_work= 0.0051 | | B(11,22,33,12,13,23)= 7.1275 6.5931 6.5175 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.746 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.01764e-05 r_work= 0.0051 | | B(11,22,33,12,13,23)= 7.1275 6.5931 6.5175 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.746 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 6.76004e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 -0.8598 0.0200 0.6227 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0102839 r_work= 0.1059 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8091 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.51045e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.51045e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.51045e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00956051 r_work= 0.0982 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8127 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.54181e-05 r_work= 0.0048 | | B(11,22,33,12,13,23)= 8.4654 5.7985 5.4883 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.584 | | mean alpha: 1.0012 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.54181e-05 r_work= 0.0048 | | B(11,22,33,12,13,23)= 8.4654 5.7985 5.4883 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.584 | | mean alpha: 1.0012 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.76869e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 -0.4486 -0.6196 0.1577 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0105763 r_work= 0.1038 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8032 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.02261e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.02261e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 6.15779e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00907899 r_work= 0.1035 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8171 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000111015 r_work= 0.0104 | | B(11,22,33,12,13,23)= 6.1082 6.1082 7.7414 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.653 | | mean alpha: 0.9974 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000111015 r_work= 0.0104 | | B(11,22,33,12,13,23)= 6.1082 6.1082 7.7414 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.653 | | mean alpha: 0.9974 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.92833e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.1727 7.2458 7.2068 0.3352 0.5118 0.7445 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0086211 r_work= 0.1014 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8217 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.74891e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.74891e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.74891e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0168066 r_work= 0.1413 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7790 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.71284e-07 r_work= 0.0006 | | B(11,22,33,12,13,23)= 8.4545 8.4545 8.3401 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.416 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.71284e-07 r_work= 0.0006 | | B(11,22,33,12,13,23)= 8.4545 8.4545 8.3401 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.416 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.78011e-30 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5600 8.5670 8.3593 -0.1351 -0.0554 0.0333 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0170777 r_work= 0.1427 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7772 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.16219e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.16219e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.58126e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00867799 r_work= 0.1021 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8107 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.46994e-05 r_work= 0.0093 | | B(11,22,33,12,13,23)= 6.6774 6.6774 7.4538 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.936 | | mean alpha: 0.9976 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.46994e-05 r_work= 0.0093 | | B(11,22,33,12,13,23)= 6.6774 6.6774 7.4538 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.936 | | mean alpha: 0.9976 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.66103e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.9267 8.5394 7.1572 -0.9879 -0.0395 1.1474 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00913216 r_work= 0.1048 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8057 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.14812e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.14812e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.14812e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0142775 r_work= 0.1272 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7735 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.27727e-06 r_work= 0.0030 | | B(11,22,33,12,13,23)= 8.4840 8.4840 8.0972 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.355 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.27727e-06 r_work= 0.0030 | | B(11,22,33,12,13,23)= 8.4840 8.4840 8.0972 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.355 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.22078e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.1645 8.3733 8.0462 0.2081 -0.2029 0.4660 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0137764 r_work= 0.1248 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7772 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.45021e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.45021e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.45733e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00537913 r_work= 0.0815 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8627 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.25933e-07 r_work= 0.0009 | | B(11,22,33,12,13,23)= 5.1653 5.1653 5.1653 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.165 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.25933e-07 r_work= 0.0009 | | B(11,22,33,12,13,23)= 5.1653 5.1653 5.1653 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.165 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.87055e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.2701 5.2409 5.9655 0.0543 -0.1968 -0.3110 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00604575 r_work= 0.0867 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8548 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.21022e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.21022e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.21022e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0136155 r_work= 0.1294 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7916 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.38485e-05 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.0892 8.0892 8.0892 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.089 | | mean alpha: 1.0008 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.38485e-05 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.0892 8.0892 8.0892 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.089 | | mean alpha: 1.0008 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.35376e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.9523 8.1336 9.5178 -0.0406 0.3017 -0.6763 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0161479 r_work= 0.1423 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7742 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 6.75797e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 6.75797e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.12986e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0113542 r_work= 0.1171 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8215 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000165966 r_work= 0.0126 | | B(11,22,33,12,13,23)= 6.9894 6.9894 6.9894 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.989 | | mean alpha: 0.9986 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000165966 r_work= 0.0126 | | B(11,22,33,12,13,23)= 6.9894 6.9894 6.9894 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.989 | | mean alpha: 0.9986 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.0772e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5330 8.3048 7.9826 -0.9643 -1.1388 -0.7708 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0142056 r_work= 0.1320 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8022 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.39594e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.39594e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.17735e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0139638 r_work= 0.1193 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7573 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.16762e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0139638 r_work= 0.1193 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7573 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.29136e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.16762e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00673618 r_work= 0.0860 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8220 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.57394e-05 r_work= 0.0039 | | B(11,22,33,12,13,23)= 6.1457 6.2689 5.1111 0.0000 -0.2328 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.842 | | mean alpha: 0.9996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.57394e-05 r_work= 0.0039 | | B(11,22,33,12,13,23)= 6.1457 6.2689 5.1111 0.0000 -0.2328 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.842 | | mean alpha: 0.9996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.38889e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 -0.4919 -0.0477 0.1139 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00656226 r_work= 0.0847 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8241 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.15546e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.15546e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.15546e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00807507 r_work= 0.0961 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8141 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.67044e-07 r_work= 0.0006 | | B(11,22,33,12,13,23)= 6.3164 5.8218 6.2482 0.0000 0.0751 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.129 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.67044e-07 r_work= 0.0006 | | B(11,22,33,12,13,23)= 6.3164 5.8218 6.2482 0.0000 0.0751 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.129 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.10069e-35 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 -0.0485 0.0967 -0.0741 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00812905 r_work= 0.0965 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8134 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.3082e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.3082e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0114948 r_work= 0.1271 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7788 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.6154e-05 r_work= 0.0079 | | B(11,22,33,12,13,23)= 8.6138 8.6829 6.4119 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.903 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.6154e-05 r_work= 0.0079 | | B(11,22,33,12,13,23)= 8.6138 8.6829 6.4119 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.903 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.75762e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.8687 -1.0731 -0.4080 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0119994 r_work= 0.1306 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7731 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.18437e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.18437e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.18437e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00877281 r_work= 0.1077 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8051 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.12282e-05 r_work= 0.0050 | | B(11,22,33,12,13,23)= 5.2974 6.5835 8.2016 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.694 | | mean alpha: 0.9984 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.12282e-05 r_work= 0.0050 | | B(11,22,33,12,13,23)= 5.2974 6.5835 8.2016 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.694 | | mean alpha: 0.9984 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.45965e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.2289 0.2566 0.7610 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00768739 r_work= 0.0997 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8172 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.25287e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.25287e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.11767e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0158767 r_work= 0.1321 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7524 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.38572e-05 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.9953 8.4037 9.3137 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.904 | | mean alpha: 0.9990 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.38572e-05 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.9953 8.4037 9.3137 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.904 | | mean alpha: 0.9990 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.59671e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.1639 0.1234 0.5310 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.014963 r_work= 0.1275 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7594 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.65352e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.65352e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.65352e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0098938 r_work= 0.1051 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7927 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.53715e-05 r_work= 0.0046 | | B(11,22,33,12,13,23)= 5.9073 6.2198 8.6697 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.932 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.53715e-05 r_work= 0.0046 | | B(11,22,33,12,13,23)= 5.9073 6.2198 8.6697 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.932 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.13087e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 -0.5259 0.1813 0.6015 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00946768 r_work= 0.1029 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7956 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.48252e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.48252e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.21648e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 -0.0000 -0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00929551 r_work= 0.0994 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8218 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.02531e-05 r_work= 0.0063 | | B(11,22,33,12,13,23)= 5.6603 5.6603 7.2896 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.203 | | mean alpha: 1.0011 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.02531e-05 r_work= 0.0063 | | B(11,22,33,12,13,23)= 5.6603 5.6603 7.2896 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.203 | | mean alpha: 1.0011 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.40801e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.9391 7.6049 7.1274 -1.4817 0.4860 -0.2503 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0107581 r_work= 0.1105 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8039 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 6.43289e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 6.43289e-34 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.01838e-36 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0149328 r_work= 0.1368 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7669 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.01931e-06 r_work= 0.0029 | | B(11,22,33,12,13,23)= 8.4648 8.4648 8.5608 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.497 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.01931e-06 r_work= 0.0029 | | B(11,22,33,12,13,23)= 8.4648 8.4648 8.5608 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.497 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.93039e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4788 8.4142 8.7917 0.2418 0.0353 -0.8204 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0151409 r_work= 0.1378 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7654 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0107744 r_work= 0.1193 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7860 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.62492e-05 r_work= 0.0088 | | B(11,22,33,12,13,23)= 8.1102 8.1102 6.6422 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.621 | | mean alpha: 0.9983 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 7.62492e-05 r_work= 0.0088 | | B(11,22,33,12,13,23)= 8.1102 8.1102 6.6422 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.621 | | mean alpha: 0.9983 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 4.90767e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4034 9.0210 6.6581 1.0701 0.0484 0.0416 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00927976 r_work= 0.1092 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.74068e-35 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.74068e-35 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.74068e-35 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0103689 r_work= 0.1074 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7982 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000112948 r_work= 0.0112 | | B(11,22,33,12,13,23)= 5.9989 5.9989 8.8187 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.939 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000112948 r_work= 0.0112 | | B(11,22,33,12,13,23)= 5.9989 5.9989 8.8187 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.939 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.87599e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8529 7.6654 8.8904 -1.3320 -0.7881 -0.1526 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0123472 r_work= 0.1196 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7775 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.63745e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.63745e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 2.63745e-31 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0106376 r_work= 0.1129 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8088 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.71025e-07 r_work= 0.0004 | | B(11,22,33,12,13,23)= 6.9485 6.9485 6.9485 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.948 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.71025e-07 r_work= 0.0004 | | B(11,22,33,12,13,23)= 6.9485 6.9485 6.9485 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.948 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.56154e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9244 6.9246 6.9212 -0.1257 0.1063 0.0601 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0105669 r_work= 0.1125 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8094 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00648567 r_work= 0.0902 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8401 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.36741e-06 r_work= 0.0010 | | B(11,22,33,12,13,23)= 5.4786 5.4786 5.4786 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.479 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 1.36741e-06 r_work= 0.0010 | | B(11,22,33,12,13,23)= 5.4786 5.4786 5.4786 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.479 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.27128e-30 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0054 5.5042 5.3567 0.0212 0.0060 -0.0449 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.00681142 r_work= 0.0926 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8363 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.65168e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.65168e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 8.44144e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0156975 r_work= 0.1360 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7614 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.4295e-06 r_work= 0.0020 | | B(11,22,33,12,13,23)= 8.6643 8.6643 8.6643 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.664 | | mean alpha: 0.9995 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 5.4295e-06 r_work= 0.0020 | | B(11,22,33,12,13,23)= 8.6643 8.6643 8.6643 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.664 | | mean alpha: 0.9995 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.24844e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.0761 8.3930 7.8696 -0.3029 0.2675 0.5716 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0149699 r_work= 0.1323 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7668 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.91792e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 9.91792e-32 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.51323e-33 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 -0.0000 -0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: uaniso constr.: u+s,u,s: 278.93 245.85 33.08 micro-seconds/tick: 4.735 OK: scale_from_ls(): u+s,u,s: 278.93 245.85 33.08 micro-seconds/tick: 4.735 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solvent/tst_bulk_solvent_and_scaling_ml.py |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9906 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 0.0460826 r_work= 0.1818 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0105 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.34 b_sol= 63.00 target_w = 0.0460741 r_work= 0.1816 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0103 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.34 b_sol= 63.00 target_w = 3.03224e-05 r_work= 0.0033 | | B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.023 | | mean alpha: 1.0010 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.34 b_sol= 63.00 target_w = 3.03224e-05 r_work= 0.0033 | | B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.023 | | mean alpha: 1.0010 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 1.69212e-07 r_work= 0.0003 | | B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.023 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 9.36613e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 9.36613e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.48367e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.21602e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 11: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 12: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 13: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 14: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 15: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 16: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 17: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 18: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 19: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 20: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML min.&grid s.: u+s,u,s: 11.12 9.65 1.47 micro-seconds/tick: 6.402 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9906 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.34 b_sol= 63.00 target_w = 0.0460741 r_work= 0.1816 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0103 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.34 b_sol= 63.00 target_w = 3.03224e-05 r_work= 0.0033 | | B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.023 | | mean alpha: 1.0010 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 1.69212e-07 r_work= 0.0003 | | B(11,22,33,12,13,23)= 4.0376 5.0095 -8.9779 -0.0000 11.9970 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.023 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.98 target_w = 9.36613e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.48367e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0009 5.0020 -8.9988 -0.0000 12.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.21602e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9998 5.0006 -9.0000 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML minimization: u+s,u,s: 12.23 10.68 1.55 micro-seconds/tick: 6.462 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9906 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19939e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_ksolbsol: u+s,u,s: 13.53 11.88 1.65 micro-seconds/tick: 6.553 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.046108 r_work= 0.1816 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0096 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19939e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_ksolbsol: u+s,u,s: 14.85 13.08 1.77 micro-seconds/tick: 6.638 OK: ML fix_all 1: u+s,u,s: 14.87 13.10 1.77 micro-seconds/tick: 6.623 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0719954 r_work= 0.2055 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9906 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_all 2: u+s,u,s: 14.90 13.13 1.77 micro-seconds/tick: 6.608 OK: ML fix_all 3: u+s,u,s: 14.92 13.15 1.77 micro-seconds/tick: 6.593 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.2283e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.2283e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.2274e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19869e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_all 4: u+s,u,s: 17.55 15.40 2.15 micro-seconds/tick: 6.305 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.046108 r_work= 0.1816 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0096 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.19939e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0005 -9.0001 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_7: u+s,u,s: 18.85 16.60 2.25 micro-seconds/tick: 6.378 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0429179 r_work= 0.1773 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0109 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 3.89828e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 3.9997 5.0004 -9.0002 -0.0000 12.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_8: u+s,u,s: 19.05 16.78 2.27 micro-seconds/tick: 6.376 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0232684 r_work= 0.0765 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9819 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 5.96387e-06 r_work= 0.0010 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 4.2274e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_9: u+s,u,s: 21.62 18.95 2.67 micro-seconds/tick: 6.131 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0257632 r_work= 0.0809 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9810 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 7.19632e-05 r_work= 0.0042 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 3.79203e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_10: u+s,u,s: 23.12 20.22 2.90 micro-seconds/tick: 6.020 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.0722999 r_work= 0.1659 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9774 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.50 b_sol= 25.00 target_w = 0.00737664 r_work= 0.0757 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0033 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 20.47 target_w = 0.00728545 r_work= 0.0745 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0015 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 20.47 target_w = 9.03958e-06 r_work= 0.0028 | | B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 20.47 target_w = 9.03958e-06 r_work= 0.0028 | | B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.96 target_w = 3.36797e-07 r_work= 0.0005 | | B(11,22,33,12,13,23)= 1.9777 3.9396 -6.0435 0.0000 2.9888 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9991 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.96 target_w = 1.70376e-08 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.96 target_w = 1.70376e-08 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 4.38786e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9989 3.9980 -6.0019 0.0000 2.9996 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.90412e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0003 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.90412e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0003 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88782e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9997 4.0003 -6.0003 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 3.88708e-09 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9998 4.0004 -6.0002 0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: closest to real: u+s,u,s: 31.90 27.78 4.12 micro-seconds/tick: 5.793 OK: scale_from_ml(): u+s,u,s: 31.90 27.78 4.12 micro-seconds/tick: 5.793 libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/alignment.py D A A A T T 0.0 0.0 0.0 0.0 0.0 0.0 A 0.0 -4.0 -5.0 -6.0 -7.0 -8.0 A 0.0 -1.0 -3.0 -4.0 -5.0 -6.0 A 0.0 -2.0 0.0 -2.0 -3.0 -4.0 G 0.0 -3.0 -1.0 1.0 -1.0 -2.0 G 0.0 -4.0 -2.0 0.0 1.0 -1.0 T 0.0 -5.0 -3.0 -1.0 0.0 1.0 T 0.0 -6.0 -4.0 -2.0 -1.0 0.0 I A A A T T 0.0 0.0 0.0 0.0 0.0 0.0 A 0.0 -4.0 -1.0 -2.0 -3.0 -4.0 A 0.0 -5.0 -3.0 0.0 -1.0 -2.0 A 0.0 -6.0 -4.0 -2.0 1.0 0.0 G 0.0 -7.0 -5.0 -3.0 -1.0 1.0 G 0.0 -8.0 -6.0 -4.0 -2.0 -1.0 T 0.0 -9.0 -7.0 -5.0 -3.0 -1.0 T 0.0 -10.0 -8.0 -6.0 -4.0 -2.0 M A A A T T 0.0 -2.0 -3.0 -4.0 -5.0 -6.0 A -2.0 1.0 -1.0 -2.0 -3.0 -4.0 A -3.0 -1.0 2.0 0.0 -1.0 -2.0 A -4.0 -2.0 0.0 3.0 1.0 0.0 G -5.0 -3.0 -1.0 1.0 3.0 1.0 G -6.0 -4.0 -2.0 0.0 1.0 3.0 T -7.0 -5.0 -3.0 -1.0 1.0 2.0 T -8.0 -6.0 -4.0 -2.0 0.0 2.0 E A A A T T 0.0 0.0 0.0 0.0 0.0 0.0 A 0.0 0.0 -1.0 -1.0 -1.0 -1.0 A 0.0 1.0 0.0 -1.0 -1.0 -1.0 A 0.0 1.0 1.0 0.0 -1.0 -1.0 G 0.0 1.0 1.0 1.0 0.0 -1.0 G 0.0 1.0 1.0 1.0 1.0 0.0 T 0.0 1.0 1.0 1.0 0.0 0.0 T 0.0 1.0 1.0 1.0 0.0 0.0 score=2.0 mmmddmm AAAGGTT ||| || AAA--TT 1rra vs. 1bli; GLOBAL allignment; mdm78 score=1773.0 mmmmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmmdmmmmmdmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmmiiii AESSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNGRNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV---- **| | || |* ***** ||* *|*|*|*| **|| *|||*|* ***||| *** * |*| * | |****| |*| |*| | |*| *|** *****||* | *|||*| |* DNSRYTHFLTQHYDAKPQGRDDR-YCESIMRRRGLT-SPCKDINTFIHGNKRSIKAIC-ENKNG-NPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSIFRRP 1rra vs. 1bli; LOCAL allignment; mdm78 score=2009.0 mmmmmmmmmmmmmmmmdmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmmdmmmmmdmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmm FKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNGRNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV | || |* ***** ||* *|*|*|*| **|| *|||*|* ***||| *** * |*| * | |****| |*| |*| | |*| *|** *****||* | *|||*| |* FLTQHYDAKPQGRDDR-YCESIMRRRGLT-SPCKDINTFIHGNKRSIKAIC-ENKNG-NPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSI 1rra vs. 1bli; GLOBAL allignment; blosum50 score=267.0 mmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmddddmmmiiimmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmmiiii AESSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNG---RNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV---- | | || | * | || *|*|*|*| || *|||*| **||| * ||| | | | |****| |*| | | *| | | | *****||* | *|||*| |* DNSRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKRSIKAIC-EN----KNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSIFRRP 1rra vs. 1bli; LOCAL allignment; blosum50 score=287.0 mmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmddddmmmiiimmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmm SSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNG---RNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV | | || | * | || *|*|*|*| || *|||*| **||| * ||| | | | |****| |*| | | *| | | | *****||* | *|||*| |* SRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKRSIKAIC-EN----KNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSI pretty_print is pretty pretty 12345678901234567890123456789012345678901234567890 1rra SSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLE | | || | * | || *|*|*|*| || *|||*| 1bli SRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKR 1rra DVQAICSQGQVTCKNG---RNNCHKSSSTLRITDCRLKGSSKYPNCDYTT **||| * ||| | | | |****| |*| | | *| | | 1bli SIKAIC-EN----KNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRA 1rra TDSQKHIIIACDGNPYVPVHFDASV | *****||* | *|||*| |* 1bli TAGFRNVVVACE-NG-LPVHLDQSI OK libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/invariant_domain.py OK endif endif libtbx.show_date_and_time -v Date 2007-05-29 Time 20:51:40 PDT -0700 Seconds since the Epoch 1180497100.57