date Wed Jul 5 22:41:57 PDT 2006 cat /etc/redhat-release Red Hat Linux release 7.3 (Valhalla) gcc -v | & tail -1 gcc version 2.96 20000731 (Red Hat Linux 7.3 2.96-113) $BUILD_PYTHON_EXE -V Python 2.4.3 libtbx.show_date_and_time -v Date 2006-07-05 Time 22:41:58 PDT -0700 Seconds since the Epoch 1152164518.31 libtbx.show_host_and_user HOST = taipan.lbl.gov HOSTTYPE = i386-linux USER = rwgk boost.show_platform_info __FILE__ = /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/meta_ext.cpp __DATE__ = Jul 3 2006 __TIME__ = 17:51:58 __i386__ __linux __GNUC__ = 2 __GNUC_MINOR__ = 96 __GNUC_PATCHLEVEL__ = 0 __VERSION__ = 2.96 20000731 (Red Hat Linux 7.3 2.96-113) PY_VERSION = 2.4.3 PYTHON_API_VERSION = 1012 sizeof(short) = 2 sizeof(int) = 4 sizeof(long) = 4 sizeof(std::size_t) = 4 sizeof(void*) = 4 sizeof(long long) = 8 sizeof(float) = 4 sizeof(double) = 8 sizeof(long double) = 12 sizeof(boost::int32_t) = 4 sizeof(boost::uint32_t) = 4 sizeof(wchar_t) = 4 sizeof(PY_UNICODE_TYPE) = 2 sys.byteorder: little import thread: OK if ( $status == 0 ) then if ( $SKIP_TESTS != 0 ) then libtbx.python $LIBTBX_DIST/run_tests.py libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/introspection.py Virtual memory size: 3,526,656 Resident set size: 2,220,032 Stack size: 53,248 Memory total: 525,316,096 Memory free: 94,519,296 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_utils.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/str_utils.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/table_utils.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst_tokenizer.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst.py OK libtbx.python $BOOST_ADAPTBX_DIST/run_tests.py libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rational.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rational_truediv.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_optional.py OK libtbx.python $SCITBX_DIST/run_tests.py /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_1 Total OK: 435 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_2 Total OK: 268 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_3 Total OK: 164 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_4 Total OK: 0 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_5 Total OK: 23 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_vec3 Total OK: 59 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat3 Total OK: 82 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_sym_mat3 Total OK: 71 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat_ref Total OK: 60 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_accessors Total OK: 1721 /net/taipan/scratch1/rwgk/auto_build/build/scitbx/serialization/tst_base_256 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_map.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_set.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_vector.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/regression_test.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_flex.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_shared.py OK libtbx.python /net/taipan/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 = 1.08 s overhead = 0.00 s (d[p[i]] -2.72849e-08) use_iterators = 1 time = 1.09 s overhead = 0.00 s (d[*p++] -2.72849e-08) use_pointers = True use_iterators = 0 time = 1.09 s overhead = 0.00 s (*dp[i] -2.72849e-08) use_iterators = 1 time = 1.11 s overhead = 0.00 s (**dpi++ -2.72849e-08) use_iterators = 2 time = 1.12 s overhead = 0.00 s (**dpp++ -2.72849e-08) data_size = 10000 n_repeats = 3000 use_pointers = False use_iterators = 0 time = 1.12 s overhead = 0.00 s (d[p[i]] -3.81988e-08) use_iterators = 1 time = 1.11 s overhead = 0.00 s (d[*p++] -3.81988e-08) use_pointers = True use_iterators = 0 time = 1.11 s overhead = 0.00 s (*dp[i] -3.81988e-08) use_iterators = 1 time = 1.10 s overhead = 0.00 s (**dpi++ -3.81988e-08) use_iterators = 2 time = 1.10 s overhead = 0.00 s (**dpp++ -3.81988e-08) data_size = 100000 n_repeats = 300 use_pointers = False use_iterators = 0 time = 2.88 s overhead = 0.00 s (d[p[i]] 1.17866e-07) use_iterators = 1 time = 2.86 s overhead = 0.00 s (d[*p++] 1.17866e-07) use_pointers = True use_iterators = 0 time = 2.85 s overhead = 0.00 s (*dp[i] 1.17866e-07) use_iterators = 1 time = 2.85 s overhead = 0.00 s (**dpi++ 1.17866e-07) use_iterators = 2 time = 2.85 s overhead = 0.00 s (**dpp++ 1.17866e-07) data_size = 1000000 n_repeats = 30 use_pointers = False use_iterators = 0 time = 3.77 s overhead = 0.03 s (d[p[i]] 6.98682e-08) use_iterators = 1 time = 3.75 s overhead = 0.03 s (d[*p++] 6.98682e-08) use_pointers = True use_iterators = 0 time = 3.75 s overhead = 0.03 s (*dp[i] 6.98682e-08) use_iterators = 1 time = 3.75 s overhead = 0.03 s (**dpi++ 6.98682e-08) use_iterators = 2 time = 3.75 s overhead = 0.03 s (**dpp++ 6.98682e-08) data_size = 10000000 n_repeats = 3 use_pointers = False use_iterators = 0 time = 4.89 s overhead = 0.19 s (d[p[i]] 1.40757e-06) use_iterators = 1 time = 4.89 s overhead = 0.17 s (d[*p++] 1.40757e-06) use_pointers = True use_iterators = 0 time = 4.90 s overhead = 0.17 s (*dp[i] 1.40757e-06) use_iterators = 1 time = 4.89 s overhead = 0.17 s (**dpi++ 1.40757e-06) use_iterators = 2 time = 4.89 s overhead = 0.17 s (**dpp++ 1.40757e-06) OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/matrix.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/misc.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/math_utils.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/tst_random_transform.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/tst_graph.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_math.py time_eigensystem_real_symmetric: 13.414 micro seconds Testing compatibility of cmath_lgamma and slatec_dlngam... OK OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_r3_rotation.py u+s,u,s: 12.60 12.55 0.05 micro-seconds/tick: 1.875 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_resample.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_line_search.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_gaussian.py u+s,u,s: 84.39 84.28 0.11 micro-seconds/tick: 3.580 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_quadrature.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/tst_superpose.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/sieve_of_eratosthenes.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/minpack/tst.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/lbfgs/boost_python/tst_lbfgs.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/lbfgsb/boost_python/tst_lbfgsb.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/fftpack/boost_python/tst_fftpack.py u+s,u,s: 6.68 6.63 0.05 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/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/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/lbfgs_recipe.py refinery compute_functional_and_gradients callback_after_step OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/lbfgs_linear_least_squares_fit.py fit.slope: -3.14205513541 fit.y_intercept: 1.78743051809 x_obs y_obs y_calc diff 1.00 -1.34 -1.35 0.01 2.00 -4.51 -4.50 -0.01 3.00 -7.66 -7.64 -0.02 4.00 -10.78 -10.78 -0.00 5.00 -13.92 -13.92 0.01 6.00 -17.06 -17.06 0.00 7.00 -20.17 -20.21 0.04 8.00 -23.38 -23.35 -0.03 9.00 -26.47 -26.49 0.02 10.00 -29.65 -29.63 -0.02 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/chebyshev_lsq_example.py Trying to determine the best number of terms via cross validation techniques Fitting with 15 terms Least Squares residual: 1.656400 R2-value : 0.004774 Maximum deviation between fitted and error free data: 0.213 Mean deviation between fitted and error free data: 0.052 Maximum deviation between fitted and observed data: 0.289 Mean deviation between fitted and observed data: 0.109 Showing 10 points x y_obs y_ideal y_fit 0.010 1.342 1.195 1.366 0.099 2.146 2.061 2.039 0.188 0.675 0.814 0.780 0.277 0.340 0.448 0.391 0.366 2.024 2.025 2.039 0.455 2.513 2.322 2.338 0.545 1.142 0.980 0.975 0.634 1.395 1.301 1.216 0.723 3.104 2.931 2.893 0.812 2.421 2.646 2.603 Preparing output for loggraph in a file called chebyshev.loggraph libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/immoptibox_ports.py Skipping: exercise_lbfgsb() with meyer_function u+s,u,s: 82.66 82.59 0.07 micro-seconds/tick: 4.161 libtbx.python $CCTBX_DIST/run_tests.py --Quick libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/math/boost_python/tst_math.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/array_family/boost_python/tst_flex.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/uctbx/boost_python/tst_uctbx.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_python/tst_sgtbx.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_python/tst_N_fold_rot.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/crystal/tst_ext.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/adptbx/boost_python/tst_adptbx.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/miller/boost_python/tst_miller.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_xray_scattering.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_henke.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_icsd_radii.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_neutron.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_sasaki.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_tiny_pse.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_wavelengths.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_python/tst_xray.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/maptbx/boost_python/tst_maptbx.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/dmtbx/boost_python/tst_dmtbx.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/translation_search/boost_python/tst_translation_search.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/geometry_restraints/tst_ext.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/adp_restraints/tst_ext.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_krivy_gruber.py --Quick OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_denominators.py P31 P 31 u+s,u,s: 0.89 0.80 0.09 micro-seconds/tick: 3.556 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_subgroups.py OK libtbx.python /net/taipan/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: 56.25 56.19 0.06 micro-seconds/tick: 6.791 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_adp_constraints.py P3 P 3 u+s,u,s: 1.67 1.57 0.10 micro-seconds/tick: 5.384 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_site_constraints.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_reflection_statistics.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_harker.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/symbol_confidence.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/bravais_types.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_lookup_utils.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal.py I41/acd I 41/a c d :2 u+s,u,s: 1.29 1.19 0.10 micro-seconds/tick: 4.079 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_direct_space_asu.py I41/acd I 41/a c d :2 u+s,u,s: 15.92 15.80 0.12 micro-seconds/tick: 2.180 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_pair_asu_table.py u+s,u,s: 24.74 24.61 0.13 micro-seconds/tick: 5.960 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal_asu_clusters.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_coordination_sequences.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal_close_packing.py R-3mr time groel_sampling: 8.38 seconds R -3 m :R u+s,u,s: 11.78 11.64 0.14 micro-seconds/tick: 4.319 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray.py I41/acd I 41/a c d :2 u+s,u,s: 29.95 29.80 0.15 micro-seconds/tick: 14.867 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller.py P31 P 31 u+s,u,s: 4.60 4.46 0.14 micro-seconds/tick: 8.379 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_reciprocal_space_asu.py P312 P 3 1 2 u+s,u,s: 1.59 1.49 0.10 micro-seconds/tick: 5.113 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_triplet_generator.py P41 P 41 u+s,u,s: 1.74 1.62 0.12 micro-seconds/tick: 6.322 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_emma.py P31 P 31 u+s,u,s: 6.02 5.87 0.15 micro-seconds/tick: 2.218 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_find_centre_of_inversion.py P31 P 31 u+s,u,s: 1.88 1.76 0.12 micro-seconds/tick: 5.141 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_expand_to_p1.py P31 P 31 u+s,u,s: 1.73 1.60 0.13 micro-seconds/tick: 5.944 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_change_basis.py P31 P 31 u+s,u,s: 2.04 1.88 0.16 micro-seconds/tick: 4.810 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_wilson_plot.py P31 P 31 u+s,u,s: 2.30 2.18 0.12 micro-seconds/tick: 6.785 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_derivatives.py P31 P 31 u+s,u,s: 9.58 9.46 0.12 micro-seconds/tick: 10.343 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_fast_gradients.py P31 P 31 u+s,u,s: 11.36 11.09 0.27 micro-seconds/tick: 33.661 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_minimization.py P31 P 31 u+s,u,s: 50.30 50.19 0.11 micro-seconds/tick: 18.198 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/maptbx/tst_real_space_refinement.py u+s,u,s: 26.81 26.69 0.12 micro-seconds/tick: 34.973 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_maptbx_structure_factors.py P31 P 31 u+s,u,s: 2.12 1.98 0.14 micro-seconds/tick: 5.692 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_merge_equivalents.py P31 P 31 u+s,u,s: 1.87 1.74 0.13 micro-seconds/tick: 5.294 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_fft_map.py P31 P 31 u+s,u,s: 3.93 3.78 0.15 micro-seconds/tick: 2.754 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sampled_model_density.py P31 P 31 u+s,u,s: 8.35 8.16 0.19 micro-seconds/tick: 2.665 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_fast_nv1995.py F222 F 2 2 2 u+s,u,s: 2.76 2.64 0.12 micro-seconds/tick: 6.950 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints_lbfgs.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints_2.py u+s,u,s: 6.14 5.93 0.21 micro-seconds/tick: 2.815 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/make_cns_input.py P31 P 31 u+s,u,s: 1.69 1.57 0.12 micro-seconds/tick: 6.186 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/tst_cns_epsilon.py P31 CNS not available. libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/tst_cns_hl.py P31 CNS not available. libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/run_shelx.py P31 sh: shelxl: command not found SHELX not available. libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_pointgroup_tools.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/sub_lattice_tools.py u+s,u,s: 1.92 1.85 0.07 micro-seconds/tick: 7.433 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_find_best_cell.py OK libtbx.python $CCTBX_DIST/run_examples.py --Quick /net/taipan/scratch1/rwgk/auto_build/build/exe_dev/cctbx.getting_started unit cell: (11,12,13,90,100,90) space group: C 1 2 1 symmetry operations: x,y,z -x,y,-z x+1/2,y+1/2,z -x+1/2,y+1/2,-z /net/taipan/scratch1/rwgk/auto_build/build/exe_dev/cctbx.sym_equiv_sites unit cell: (11,12,13,90,100,90) space group: C 1 2 1 symmetry operations: x,y,z -x,y,-z x+1/2,y+1/2,z -x+1/2,y+1/2,-z original_site:(0,0.13,0.51) special_op: 0,y,1/2 is_special_position: 1 coordinates[0] = (0,0.13,0.5) coordinates[1] = (0.5,0.63,0.5) original_site:(0,0.13,0.53) special_op: x,y,z is_special_position: 0 coordinates[0] = (0,0.13,0.53) coordinates[1] = (0,0.13,-0.53) coordinates[2] = (0.5,0.63,0.53) coordinates[3] = (0.5,0.63,-0.53) libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/getting_started.py Unit cell: (11, 12, 13, 90, 100, 90) Space group: C 1 2 1 (No. 5) x,y,z -x,y,-z x+1/2,y+1/2,z -x+1/2,y+1/2,-z libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/analyze_adp.py Input Ucif: (0.17000000000000001, 0.17000000000000001, 0.19, 0.089999999999999997, 0, 0) Warning: ADP tensor is incompatible with site symmetry. Averaged Ucif: (0.16666666666666669, 0.16666666666666669, 0.19, 0.083333333333333343, 0.0, 0.0) Eigenvectors and values: v=(0.00000 -0.00000 1.00000) lambda=0.1900 v=(0.85089 -0.52534 -0.00000) lambda=0.1667 v=(0.52534 0.85089 0.00000) lambda=0.1667 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/g_exp_i_partial_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_exp_i_alpha_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_g_exp_i_alpha_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_2.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_3.py P31 P 31 u+s,u,s: 39.57 39.45 0.12 micro-seconds/tick: 0.872 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_4.py --tag=internal P 1 strudat tag: EDI u+s,u,s: 28.49 28.35 0.14 micro-seconds/tick: 0.888 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/site_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/u_star_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/sites_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/sites_least_squares_derivatives.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/all_axes.py P31 Space group: P 31 (No. 144) Rotation type, Axis direction, Intrinsic part, Origin shift ('1', '-', '-', '-') ('3', '[0,0,1]', '(0,0,1/3)', '(0,0,0)') ('3', '[0,0,1]', '(0,0,1/3)', '(1/3,2/3,0)') ('3', '[0,0,1]', '(0,0,1/3)', '(2/3,1/3,0)') ('3', '[0,0,1]', '(0,0,2/3)', '(0,0,0)') ('3', '[0,0,1]', '(0,0,2/3)', '(1/3,2/3,0)') ('3', '[0,0,1]', '(0,0,2/3)', '(2/3,1/3,0)') libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_phase_o_phrenia.py P2 P 1 2 1 Number of scatterers: 1 At special positions: 0 Unit cell: (7.82191, 10.1685, 13.2972, 90, 109, 90) Space group: P 1 2 1 (No. 3) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Hg1 Hg 2 ( 0.8444 0.7580 0.4206) 1.00 0.0000 1.01997 0.00000 0.51804 0.00000 0.0579313 0.50000 0.51989 0.00000 0.0458863 0.00000 0.01467 0.00000 0.0423267 0.43849 0.73176 0.30706 0.0417496 0.43522 0.29739 0.31214 0.0285953 0.50000 0.01661 0.50000 0.0275397 0.00000 0.38158 0.50000 0.0236526 -0.00462 0.01598 0.30704 0.0109534 0.50000 0.03812 1.00000 u+s,u,s: 1.69 1.56 0.13 micro-seconds/tick: 6.266 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/map_skewness.py Number of scatterers: 20 At special positions: 0 Unit cell: (13.5341, 17.5943, 23.0079, 83, 109, 129) Space group: P 1 (No. 1) Miller array info: None Observation type: None Type of data: complex_double, size=312 Type of sigmas: None Number of Miller indices: 312 Anomalous flag: False Unit cell: (13.5341, 17.5943, 23.0079, 83, 109, 129) Space group: P 1 (No. 1) fudge factor, phase difference, map skewness: 0.00, 0.00, 2.554 fudge factor, phase difference, map skewness: 0.10, 8.52, 2.448 fudge factor, phase difference, map skewness: 0.20, 17.82, 2.084 fudge factor, phase difference, map skewness: 0.30, 26.49, 1.666 fudge factor, phase difference, map skewness: 0.40, 36.43, 0.9761 fudge factor, phase difference, map skewness: 0.50, 46.90, 0.6906 fudge factor, phase difference, map skewness: 0.60, 56.07, 0.3286 fudge factor, phase difference, map skewness: 0.70, 62.03, 0.1353 fudge factor, phase difference, map skewness: 0.80, 72.12, -0.01166 fudge factor, phase difference, map skewness: 0.90, 79.13, 0.01184 fudge factor, phase difference, map skewness: 1.00, 95.91, -0.1931 Number of scatterers: 20 At special positions: 0 Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90) Space group: C 1 2 1 (No. 5) Miller array info: None Observation type: None Type of data: complex_double, size=338 Type of sigmas: None Number of Miller indices: 338 Anomalous flag: False Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90) Space group: C 1 2 1 (No. 5) fudge factor, phase difference, map skewness: 0.00, 0.00, 2.411 fudge factor, phase difference, map skewness: 0.10, 8.75, 2.245 fudge factor, phase difference, map skewness: 0.20, 17.62, 1.84 fudge factor, phase difference, map skewness: 0.30, 25.86, 1.555 fudge factor, phase difference, map skewness: 0.40, 32.49, 1.103 fudge factor, phase difference, map skewness: 0.50, 48.19, 0.3793 fudge factor, phase difference, map skewness: 0.60, 59.67, 0.05046 fudge factor, phase difference, map skewness: 0.70, 69.37, 0.02026 fudge factor, phase difference, map skewness: 0.80, 68.42, -0.1043 fudge factor, phase difference, map skewness: 0.90, 83.71, -0.08676 fudge factor, phase difference, map skewness: 1.00, 90.03, 0.03135 Number of scatterers: 20 At special positions: 0 Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90) Space group: P 21 21 21 (No. 19) Miller array info: None Observation type: None Type of data: complex_double, size=390 Type of sigmas: None Number of Miller indices: 390 Anomalous flag: False Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90) Space group: P 21 21 21 (No. 19) fudge factor, phase difference, map skewness: 0.00, 0.00, 2.599 fudge factor, phase difference, map skewness: 0.10, 11.36, 2.083 fudge factor, phase difference, map skewness: 0.20, 19.11, 1.842 fudge factor, phase difference, map skewness: 0.30, 27.58, 1.514 fudge factor, phase difference, map skewness: 0.40, 33.98, 1.029 fudge factor, phase difference, map skewness: 0.50, 42.79, 0.615 fudge factor, phase difference, map skewness: 0.60, 48.68, 0.4019 fudge factor, phase difference, map skewness: 0.70, 61.65, 0.1059 fudge factor, phase difference, map skewness: 0.80, 69.62, 0.09537 fudge factor, phase difference, map skewness: 0.90, 86.62, 0.02431 fudge factor, phase difference, map skewness: 1.00, 91.60, 0.01178 Number of scatterers: 20 At special positions: 1 Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120) Space group: R 3 2 :H (No. 155) Miller array info: None Observation type: None Type of data: complex_double, size=371 Type of sigmas: None Number of Miller indices: 371 Anomalous flag: False Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120) Space group: R 3 2 :H (No. 155) fudge factor, phase difference, map skewness: 0.00, 0.00, 2.814 fudge factor, phase difference, map skewness: 0.10, 9.92, 2.551 fudge factor, phase difference, map skewness: 0.20, 19.47, 2.013 fudge factor, phase difference, map skewness: 0.30, 27.50, 1.412 fudge factor, phase difference, map skewness: 0.40, 35.21, 1.275 fudge factor, phase difference, map skewness: 0.50, 45.27, 0.5969 fudge factor, phase difference, map skewness: 0.60, 50.31, 0.3663 fudge factor, phase difference, map skewness: 0.70, 67.71, 0.1592 fudge factor, phase difference, map skewness: 0.80, 75.80, -0.0775 fudge factor, phase difference, map skewness: 0.90, 84.21, 0.007836 fudge factor, phase difference, map skewness: 1.00, 86.01, 0.004619 Number of scatterers: 20 At special positions: 2 Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90) Space group: F 4 3 2 (No. 209) Miller array info: None Observation type: None Type of data: complex_double, size=434 Type of sigmas: None Number of Miller indices: 434 Anomalous flag: False Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90) Space group: F 4 3 2 (No. 209) fudge factor, phase difference, map skewness: 0.00, 0.00, 3.128 fudge factor, phase difference, map skewness: 0.10, 9.41, 2.615 fudge factor, phase difference, map skewness: 0.20, 20.95, 2.018 fudge factor, phase difference, map skewness: 0.30, 23.66, 1.496 fudge factor, phase difference, map skewness: 0.40, 33.64, 1.156 fudge factor, phase difference, map skewness: 0.50, 46.18, 0.4336 fudge factor, phase difference, map skewness: 0.60, 46.88, 0.5303 fudge factor, phase difference, map skewness: 0.70, 55.49, 0.3719 fudge factor, phase difference, map skewness: 0.80, 74.24, 0.01868 fudge factor, phase difference, map skewness: 0.90, 79.10, -0.1591 fudge factor, phase difference, map skewness: 1.00, 83.81, 0.09114 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/site_symmetry_table.py 0,0,0 1/2,1/2,1/2 x,y,z OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/site_symmetry_constraints.py Unit cell: (12, 12, 15, 90, 90, 120) Space group: P 6 (No. 168) special position operator: 1/3,2/3,z exact location of special position: (0.33333333333333331, 0.66666666666666663, 0.0) n_indep: 1 site_shifted: (0.33333333333333331, 0.66666666666666663, 0.10000000000000001) independent_gradients: (0.02,) independent_curvatures: (6.0,) OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/adp_symmetry_constraints.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/unit_cell_refinement.py ( 0, 1, 1) 8.81 - 12.52 = -3.71 ( 0, 0, 2) 12.23 - 17.74 = -5.51 ( 0, 2, 0) 12.71 - 17.74 = -5.03 ( 1, 1, 0) 12.97 - 12.52 = 0.45 ( 0, 1, 2) 13.79 - 19.85 = -6.06 ( 0, 2, 1) 14.11 - 19.85 = -5.74 ( 1, 1, 1) 14.35 - 15.35 = -1.00 ( 1, 0, 2) 16.68 - 19.85 = -3.17 ( 1, 2, 0) 17.03 - 19.85 = -2.82 ( 0, 2, 2) 17.67 - 25.19 = -7.52 ( 1, 1, 2) 17.86 - 21.77 = -3.91 ( 0, 1, 3) 19.47 - 28.22 = -8.75 ( 1, 2, 2) 21.03 - 26.74 = -5.71 ( 1, 3, 0) 22.26 - 28.22 = -5.96 ( 0, 2, 3) 22.41 - 32.28 = -9.87 ( 1, 1, 3) 22.56 - 29.63 = -7.07 ( 2, 0, 0) 22.72 - 17.74 = 4.98 ( 1, 3, 1) 23.10 - 29.63 = -6.53 ( 2, 1, 1) 24.40 - 21.77 = 2.63 ( 0, 0, 4) 24.60 - 35.92 = -11.32 ( 1, 2, 3) 25.17 - 33.53 = -8.36 ( 0, 1, 4) 25.43 - 37.07 = -11.64 ( 2, 0, 2) 25.87 - 25.19 = 0.68 ( 2, 2, 0) 26.11 - 25.19 = 0.92 ( 0, 4, 1) 26.32 - 37.07 = -10.75 ( 2, 1, 2) 26.66 - 26.74 = -0.08 ( 2, 2, 1) 26.84 - 26.74 = 0.10 ( 1, 0, 4) 27.15 - 37.07 = -9.92 ( 0, 2, 4) 27.78 - 40.33 = -12.55 ( 1, 1, 4) 27.90 - 38.18 = -10.28 ( 0, 4, 2) 28.44 - 40.33 = -11.89 ( 1, 4, 1) 28.72 - 38.18 = -9.46 ( 2, 2, 2) 28.92 - 30.98 = -2.06 ( 1, 3, 3) 29.02 - 39.27 = -10.25 ( 2, 1, 3) 30.08 - 33.53 = -3.45 ( 2, 3, 1) 30.49 - 33.53 = -3.04 ( 1, 4, 2) 30.69 - 41.38 = -10.69 ( 0, 3, 4) 31.34 - 45.34 = -14.00 ( 0, 1, 5) 31.56 - 46.29 = -14.73 ( 2, 2, 3) 32.12 - 37.07 = -4.95 functional: 2321.58 gradient norm: 1207.44 functional: 1351.63 gradient norm: 763.055 LBFGS step functional: 460.578 gradient norm: 305.314 LBFGS step functional: 193.168 gradient norm: 143.672 LBFGS step functional: 47.9382 gradient norm: 71.6896 LBFGS step functional: 19.9431 gradient norm: 89.0333 functional: 5.22162 gradient norm: 23.2996 LBFGS step functional: 0.773471 gradient norm: 15.0906 LBFGS step functional: 0.0424125 gradient norm: 0.859899 LBFGS step functional: 0.0347316 gradient norm: 0.305121 LBFGS step functional: 0.0335577 gradient norm: 0.152589 LBFGS step functional: 0.0328786 gradient norm: 0.127443 LBFGS step functional: 0.0318193 gradient norm: 0.219987 LBFGS step functional: 0.0289939 gradient norm: 0.427834 LBFGS step functional: 0.0231493 gradient norm: 0.637841 LBFGS step functional: 0.0265728 gradient norm: 2.44424 functional: 0.0197091 gradient norm: 1.24135 LBFGS step functional: 0.0103005 gradient norm: 0.846735 LBFGS step functional: 0.00286258 gradient norm: 0.33518 LBFGS step functional: 0.00135783 gradient norm: 0.0748069 LBFGS step functional: 0.00126888 gradient norm: 0.0240333 LBFGS step functional: 0.00125005 gradient norm: 0.0241467 LBFGS step functional: 0.00115246 gradient norm: 0.0586707 LBFGS step functional: 0.000998979 gradient norm: 0.066586 LBFGS step functional: 0.00289856 gradient norm: 0.873262 functional: 0.000926904 gradient norm: 0.164675 LBFGS step functional: 0.000721103 gradient norm: 0.10673 LBFGS step functional: 0.000496383 gradient norm: 0.0156638 LBFGS step functional: 0.000436098 gradient norm: 0.0187088 LBFGS step functional: 0.000405012 gradient norm: 0.0141627 LBFGS step functional: 0.000437224 gradient norm: 0.0606773 functional: 0.00040312 gradient norm: 0.0132962 LBFGS step functional: 0.000400413 gradient norm: 0.00486465 LBFGS step functional: 0.000400027 gradient norm: 0.00909812 LBFGS step functional: 0.000399624 gradient norm: 0.00699387 LBFGS step functional: 0.000398287 gradient norm: 0.00462517 LBFGS step functional: 0.000395684 gradient norm: 0.00493152 LBFGS step functional: 0.000391549 gradient norm: 0.00839492 LBFGS step functional: 0.000397073 gradient norm: 0.0313132 functional: 0.000389325 gradient norm: 0.00955153 LBFGS step functional: 0.000387577 gradient norm: 0.0299193 LBFGS step functional: 0.000384514 gradient norm: 0.00250465 LBFGS step functional: 0.000384214 gradient norm: 0.00179247 LBFGS step functional: 0.000384067 gradient norm: 0.00168089 LBFGS step functional: 0.000383912 gradient norm: 0.00139484 LBFGS step ( 0, 1, 1) 8.81 - 8.81 = 0.00 ( 0, 0, 2) 12.23 - 12.23 = 0.00 ( 0, 2, 0) 12.71 - 12.71 = 0.00 ( 1, 1, 0) 12.97 - 12.97 = 0.00 ( 0, 1, 2) 13.79 - 13.79 = 0.00 ( 0, 2, 1) 14.11 - 14.11 = -0.00 ( 1, 1, 1) 14.35 - 14.34 = 0.01 ( 1, 0, 2) 16.68 - 16.68 = 0.00 ( 1, 2, 0) 17.03 - 17.04 = -0.01 ( 0, 2, 2) 17.67 - 17.67 = -0.00 ( 1, 1, 2) 17.86 - 17.86 = 0.00 ( 0, 1, 3) 19.47 - 19.47 = 0.00 ( 1, 2, 2) 21.03 - 21.02 = 0.01 ( 1, 3, 0) 22.26 - 22.26 = 0.00 ( 0, 2, 3) 22.41 - 22.41 = -0.00 ( 1, 1, 3) 22.56 - 22.56 = -0.00 ( 2, 0, 0) 22.72 - 22.71 = 0.01 ( 1, 3, 1) 23.10 - 23.10 = 0.00 ( 2, 1, 1) 24.40 - 24.40 = -0.00 ( 0, 0, 4) 24.60 - 24.60 = -0.00 ( 1, 2, 3) 25.17 - 25.17 = 0.00 ( 0, 1, 4) 25.43 - 25.43 = 0.00 ( 2, 0, 2) 25.87 - 25.87 = -0.00 ( 2, 2, 0) 26.11 - 26.11 = 0.00 ( 0, 4, 1) 26.32 - 26.32 = -0.00 ( 2, 1, 2) 26.66 - 26.66 = -0.00 ( 2, 2, 1) 26.84 - 26.84 = 0.00 ( 1, 0, 4) 27.15 - 27.14 = 0.01 ( 0, 2, 4) 27.78 - 27.78 = -0.00 ( 1, 1, 4) 27.90 - 27.90 = -0.00 ( 0, 4, 2) 28.44 - 28.44 = -0.00 ( 1, 4, 1) 28.72 - 28.72 = -0.00 ( 2, 2, 2) 28.92 - 28.92 = -0.00 ( 1, 3, 3) 29.02 - 29.02 = 0.00 ( 2, 1, 3) 30.08 - 30.08 = -0.00 ( 2, 3, 1) 30.49 - 30.49 = -0.00 ( 1, 4, 2) 30.69 - 30.69 = 0.00 ( 0, 3, 4) 31.34 - 31.34 = 0.00 ( 0, 1, 5) 31.56 - 31.56 = -0.00 ( 2, 2, 3) 32.12 - 32.12 = 0.00 (7.82934, 13.9295, 14.4747, 89.9925, 89.9881, 89.9857) u+s,u,s: 0.67 0.61 0.06 micro-seconds/tick: 18.551 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/miller_common_sets.py asu a: (0, 1, 2) asu a: (1, 2, 3) asu a: (2, 3, 4) asu a: (3, 4, 5) asu a: (4, 5, 6) asu b: (5, 6, 7) asu b: (0, 1, 2) asu b: (3, 4, 5) asu b: (1, 2, 3) asu b: (4, 5, 6) common a: (0, 1, 2) common a: (3, 4, 5) common a: (1, 2, 3) common a: (4, 5, 6) common b: (0, 1, 2) common b: (3, 4, 5) common b: (1, 2, 3) common b: (4, 5, 6) lone a: (2, 3, 4) lone b: (5, 6, 7) asu a: (0, 1, 2) 0.164790311477 asu a: (1, 2, 3) 0.836117766524 asu a: (2, 3, 4) 0.355264093124 asu a: (3, 4, 5) 0.77755341915 asu a: (4, 5, 6) 0.836726312832 asu b: (5, 6, 7) 0.17451538444 asu b: (0, 1, 2) 0.402629372212 asu b: (3, 4, 5) 0.301766854725 asu b: (1, 2, 3) 0.908006511164 asu b: (4, 5, 6) 0.602754364517 common a: (0, 1, 2) 0.164790311477 common a: (3, 4, 5) 0.77755341915 common a: (1, 2, 3) 0.836117766524 common a: (4, 5, 6) 0.836726312832 common b: (0, 1, 2) 0.402629372212 common b: (3, 4, 5) 0.301766854725 common b: (1, 2, 3) 0.908006511164 common b: (4, 5, 6) 0.602754364517 lone a: (2, 3, 4) 0.355264093124 lone b: (5, 6, 7) 0.17451538444 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/change_hand_p31.py This example shows that a change of hand ("flipping coordinates") involves changing the space group if the space group is enantimorphic. Note that the interatomic distances do not change if the space group symmetry is transformed correctly, but do change if the original space group symmetry is simply retained. ================== Original structure ================== Number of scatterers: 3 At special positions: 0 Unit cell: (5, 5, 6, 90, 90, 120) Space group: P 31 (No. 144) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Se1 Se 3 ( 0.7624 0.5887 0.3937) 1.00 0.0000 Se2 Se 3 ( 0.2813 0.9896 0.9449) 1.00 0.0000 Se3 Se 3 ( 0.4853 0.8980 0.4707) 1.00 0.0000 Interatomic distances: Se1 pair count: 3 << 0.7624, 0.5887, 0.3937>> Se2: 1.5428 ( 0.7083, 0.7187, 0.6116) Se3: 2.2165 ( 0.4127, 0.5147, 0.1374) Se2: 2.4626 ( 1.0104, 0.2917, 0.2782) Se2 pair count: 3 << 0.2813, 0.9896, 0.9449>> Se1: 1.5428 ( 0.4113, 1.1737, 0.7270) Se3: 1.9393 ( 0.1020, 0.5873, 0.8040) Se1: 2.4626 ( 0.8263, 1.2376, 1.0604) Se3 pair count: 2 << 0.4853, 0.8980, 0.4707>> Se2: 1.9393 ( 0.7083, 0.7187, 0.6116) Se1: 2.2165 ( 0.4113, 1.1737, 0.7270) ===================================================== Other hand with sites flipped and space group changed ===================================================== Number of scatterers: 3 At special positions: 0 Unit cell: (5, 5, 6, 90, 90, 120) Space group: P 32 (No. 145) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Se1 Se 3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 Se2 Se 3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 Se3 Se 3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 Interatomic distances: Se1 pair count: 3 << -0.7624, -0.5887, -0.3937>> Se2: 1.5428 ( -0.7083, -0.7187, -0.6116) Se3: 2.2165 ( -0.4127, -0.5147, -0.1374) Se2: 2.4626 ( -1.0104, -0.2917, -0.2782) Se2 pair count: 3 << -0.2813, -0.9896, -0.9449>> Se1: 1.5428 ( -0.4113, -1.1737, -0.7270) Se3: 1.9393 ( -0.1020, -0.5873, -0.8040) Se1: 2.4626 ( -0.8263, -1.2376, -1.0604) Se3 pair count: 2 << -0.4853, -0.8980, -0.4707>> Se2: 1.9393 ( -0.7083, -0.7187, -0.6116) Se1: 2.2165 ( -0.4113, -1.1737, -0.7270) ================================== Other hand with sites flipped only ================================== Number of scatterers: 3 At special positions: 0 Unit cell: (5, 5, 6, 90, 90, 120) Space group: P 31 (No. 144) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Se1 Se 3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 Se2 Se 3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 Se3 Se 3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 Interatomic distances: Se1 pair count: 2 << -0.7624, -0.5887, -0.3937>> Se2: 1.0731 ( -0.7083, -0.7187, -0.2782) Se3: 2.2936 ( -1.1020, -0.5873, -0.1374) Se2 pair count: 2 << -0.2813, -0.9896, -0.9449>> Se1: 1.0731 ( -0.4113, -1.1737, -1.0604) Se3: 2.0929 ( -0.1020, -0.5873, -1.1374) Se3 pair count: 2 << -0.4853, -0.8980, -0.4707>> Se2: 2.0929 ( -0.7083, -0.7187, -0.2782) Se1: 2.2936 ( -0.8263, -1.2376, -0.7270) libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/steve_collins.py x,y,z {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{0, 0, 0}} -y+1/4,x+3/4,z+1/4 {{0, -1, 0}, {1, 0, 0}, {0, 0, 1}} {{1/4, 3/4, 1/4}} y+1/4,-x+1/4,z+3/4 {{0, 1, 0}, {-1, 0, 0}, {0, 0, 1}} {{1/4, 1/4, 3/4}} x,-y,-z {{1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{0, 0, 0}} -x,y+1/2,-z {{-1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{0, 1/2, 0}} -x,-y+1/2,z {{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{0, 1/2, 0}} y+1/4,x+3/4,-z+1/4 {{0, 1, 0}, {1, 0, 0}, {0, 0, -1}} {{1/4, 3/4, 1/4}} -y+1/4,-x+1/4,-z+3/4 {{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}} {{1/4, 1/4, 3/4}} -x,-y,-z {{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{0, 0, 0}} y-1/4,-x-3/4,-z-1/4 {{0, 1, 0}, {-1, 0, 0}, {0, 0, -1}} {{-1/4, -3/4, -1/4}} -y-1/4,x-1/4,-z-3/4 {{0, -1, 0}, {1, 0, 0}, {0, 0, -1}} {{-1/4, -1/4, -3/4}} -x,y,z {{-1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{0, 0, 0}} x,-y-1/2,z {{1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{0, -1/2, 0}} x,y-1/2,-z {{1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{0, -1/2, 0}} -y-1/4,-x-3/4,z-1/4 {{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}} {{-1/4, -3/4, -1/4}} y-1/4,x-1/4,z-3/4 {{0, 1, 0}, {1, 0, 0}, {0, 0, 1}} {{-1/4, -1/4, -3/4}} x+1/2,y+1/2,z+1/2 {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{1/2, 1/2, 1/2}} -y+3/4,x+5/4,z+3/4 {{0, -1, 0}, {1, 0, 0}, {0, 0, 1}} {{3/4, 5/4, 3/4}} y+3/4,-x+3/4,z+5/4 {{0, 1, 0}, {-1, 0, 0}, {0, 0, 1}} {{3/4, 3/4, 5/4}} x+1/2,-y+1/2,-z+1/2 {{1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{1/2, 1/2, 1/2}} -x+1/2,y+1,-z+1/2 {{-1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{1/2, 1, 1/2}} -x+1/2,-y+1,z+1/2 {{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{1/2, 1, 1/2}} y+3/4,x+5/4,-z+3/4 {{0, 1, 0}, {1, 0, 0}, {0, 0, -1}} {{3/4, 5/4, 3/4}} -y+3/4,-x+3/4,-z+5/4 {{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}} {{3/4, 3/4, 5/4}} -x+1/2,-y+1/2,-z+1/2 {{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{1/2, 1/2, 1/2}} y+1/4,-x-1/4,-z+1/4 {{0, 1, 0}, {-1, 0, 0}, {0, 0, -1}} {{1/4, -1/4, 1/4}} -y+1/4,x+1/4,-z-1/4 {{0, -1, 0}, {1, 0, 0}, {0, 0, -1}} {{1/4, 1/4, -1/4}} -x+1/2,y+1/2,z+1/2 {{-1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{1/2, 1/2, 1/2}} x+1/2,-y,z+1/2 {{1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{1/2, 0, 1/2}} x+1/2,y,-z+1/2 {{1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{1/2, 0, 1/2}} -y+1/4,-x-1/4,z+1/4 {{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}} {{1/4, -1/4, 1/4}} y+1/4,x+1/4,z-1/4 {{0, 1, 0}, {1, 0, 0}, {0, 0, 1}} {{1/4, 1/4, -1/4}} Space group: P 4/m m m (No. 123) (0, 0, 1) True (0, 0, 2) True (0, 0, 3) True (1, 0, 0) True (1, 0, 1) False (1, 0, 2) True (1, 1, 0) True (1, 1, 1) True (1, 1, 2) False (2, 0, 0) False (2, 0, 1) True (2, 1, 0) True (2, 1, 1) False Space group: P 4/m m m (No. 123) x,y,z -y,x,z y,-x,z x,-y,-z -x,y,-z -x,-y,z y,x,-z -y,-x,-z -x,-y,-z y,-x,-z -y,x,-z -x,y,z x,-y,z x,y,-z -y,-x,z y,x,z special position operator: 0,1/2,0 distance to original site: 0.2 point group of the special position: x,y,z x,-y+1,-z -x,-y+1,-z -x,y,z 0 13.9976000786 0.01 13.9735949492 0.02 13.902379971 0.5 6.24008847468 0.5 0.0307999998331 0.034200001508 0.8 0.0900999978185 0.0899000018835 0.9 0.111299999058 0.114200003445 0.5 0.0416212081909 0.0341104492545 0.8 0.100048065186 0.0897070690989 0.9 0.12097454071 0.113592810929 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/cr2o3_primitive_cell.py Number of scatterers: 2 At special positions: 2 Unit cell: (4.96195, 4.96195, 13.5974, 90, 90, 120) Space group: R -3 c :H (No. 167) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Cr1 Cr 12 ( 0.0000 0.0000 0.3476) 1.00 0.0000 O1 O 18 ( 0.3058 0.0000 0.2500) 1.00 0.0000 Cr1 pair count: 6 << 0.0000, 0.0000, 0.3476>> O1: 1.9654 ( 0.0275, -0.3333, 0.4167) O1: 1.9654 sym. equiv. ( 0.3333, 0.3608, 0.4167) O1: 1.9654 sym. equiv. ( -0.3608, -0.0275, 0.4167) O1: 2.0157 ( 0.3058, 0.0000, 0.2500) O1: 2.0157 sym. equiv. ( 0.0000, 0.3058, 0.2500) O1: 2.0157 sym. equiv. ( -0.3058, -0.3058, 0.2500) O1 pair count: 4 << 0.3058, 0.0000, 0.2500>> Cr1: 1.9654 ( 0.3333, -0.3333, 0.3191) Cr1: 1.9654 sym. equiv. ( 0.6667, 0.3333, 0.1809) Cr1: 2.0157 ( 0.0000, 0.0000, 0.3476) Cr1: 2.0157 sym. equiv. ( 0.0000, 0.0000, 0.1524) Number of scatterers: 2 At special positions: 2 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: R -3 c :R (No. 167) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Cr1 Cr 4 ( 0.3476 0.3476 0.3476) 1.00 0.0000 O1 O 6 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 Number of scatterers: 10 At special positions: 0 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: P 1 (No. 1) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Cr1 Cr 1 ( 0.3476 0.3476 0.3476) 1.00 0.0000 Cr1 Cr 1 ( 0.1524 0.1524 0.1524) 1.00 0.0000 Cr1 Cr 1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 Cr1 Cr 1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 O1 O 1 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 O1 O 1 ( 0.2500 0.5558 -0.0558) 1.00 0.0000 O1 O 1 (-0.0558 0.2500 0.5558) 1.00 0.0000 O1 O 1 (-0.5558 0.0558 -0.2500) 1.00 0.0000 O1 O 1 (-0.2500 -0.5558 0.0558) 1.00 0.0000 O1 O 1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/cr2o3_consistency_checks.py Number of scatterers: 2 At special positions: 2 Unit cell: (4.96195, 4.96195, 13.5974, 90, 90, 120) Space group: R -3 c :H (No. 167) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Cr1 Cr 12 ( 0.0000 0.0000 0.3476) 1.00 0.0000 O1 O 18 ( 0.3058 0.0000 0.2500) 1.00 0.0000 Cr1 pair count: 6 << 0.0000, 0.0000, 0.3476>> O1: 1.9654 ( 0.0275, -0.3333, 0.4167) O1: 1.9654 sym. equiv. ( 0.3333, 0.3608, 0.4167) O1: 1.9654 sym. equiv. ( -0.3608, -0.0275, 0.4167) O1: 2.0157 ( 0.3058, 0.0000, 0.2500) O1: 2.0157 sym. equiv. ( 0.0000, 0.3058, 0.2500) O1: 2.0157 sym. equiv. ( -0.3058, -0.3058, 0.2500) O1 pair count: 4 << 0.3058, 0.0000, 0.2500>> Cr1: 1.9654 ( 0.3333, -0.3333, 0.3191) Cr1: 1.9654 sym. equiv. ( 0.6667, 0.3333, 0.1809) Cr1: 2.0157 ( 0.0000, 0.0000, 0.3476) Cr1: 2.0157 sym. equiv. ( 0.0000, 0.0000, 0.1524) Number of scatterers: 2 At special positions: 2 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: R -3 c :R (No. 167) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Cr1 Cr 4 ( 0.3476 0.3476 0.3476) 1.00 0.0000 O1 O 6 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 Number of scatterers: 10 At special positions: 0 Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232) Space group: P 1 (No. 1) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Cr1 Cr 1 ( 0.3476 0.3476 0.3476) 1.00 0.0000 Cr1 Cr 1 ( 0.1524 0.1524 0.1524) 1.00 0.0000 Cr1 Cr 1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 Cr1 Cr 1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 O1 O 1 ( 0.5558 -0.0558 0.2500) 1.00 0.0000 O1 O 1 ( 0.2500 0.5558 -0.0558) 1.00 0.0000 O1 O 1 (-0.0558 0.2500 0.5558) 1.00 0.0000 O1 O 1 (-0.5558 0.0558 -0.2500) 1.00 0.0000 O1 O 1 (-0.2500 -0.5558 0.0558) 1.00 0.0000 O1 O 1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 Cr1 pair count: 6 << 0.3476, 0.3476, 0.3476>> O1: 1.9654 ( 0.0558, 0.7500, 0.4442) O1: 1.9654 ( 0.4442, 0.0558, 0.7500) O1: 1.9654 ( 0.7500, 0.4442, 0.0558) O1: 2.0157 ( 0.5558, -0.0558, 0.2500) O1: 2.0157 ( 0.2500, 0.5558, -0.0558) O1: 2.0157 ( -0.0558, 0.2500, 0.5558) Cr1 pair count: 6 << 0.1524, 0.1524, 0.1524>> O1: 1.9654 ( 0.0558, -0.2500, 0.4442) O1: 1.9654 ( 0.4442, 0.0558, -0.2500) O1: 1.9654 ( -0.2500, 0.4442, 0.0558) O1: 2.0157 ( 0.2500, 0.5558, -0.0558) O1: 2.0157 ( -0.0558, 0.2500, 0.5558) O1: 2.0157 ( 0.5558, -0.0558, 0.2500) Cr1 pair count: 6 << -0.3476, -0.3476, -0.3476>> O1: 1.9654 ( -0.0558, -0.7500, -0.4442) O1: 1.9654 ( -0.4442, -0.0558, -0.7500) O1: 1.9654 ( -0.7500, -0.4442, -0.0558) O1: 2.0157 ( -0.5558, 0.0558, -0.2500) O1: 2.0157 ( -0.2500, -0.5558, 0.0558) O1: 2.0157 ( 0.0558, -0.2500, -0.5558) Cr1 pair count: 6 << -0.1524, -0.1524, -0.1524>> O1: 1.9654 ( -0.0558, 0.2500, -0.4442) O1: 1.9654 ( -0.4442, -0.0558, 0.2500) O1: 1.9654 ( 0.2500, -0.4442, -0.0558) O1: 2.0157 ( -0.2500, -0.5558, 0.0558) O1: 2.0157 ( 0.0558, -0.2500, -0.5558) O1: 2.0157 ( -0.5558, 0.0558, -0.2500) O1 pair count: 4 << 0.5558, -0.0558, 0.2500>> Cr1: 1.9654 ( 0.8476, -0.1524, -0.1524) Cr1: 1.9654 ( 0.6524, -0.3476, 0.6524) Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476) Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524) O1 pair count: 4 << 0.2500, 0.5558, -0.0558>> Cr1: 1.9654 ( -0.1524, 0.8476, -0.1524) Cr1: 1.9654 ( 0.6524, 0.6524, -0.3476) Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476) Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524) O1 pair count: 4 << -0.0558, 0.2500, 0.5558>> Cr1: 1.9654 ( -0.1524, -0.1524, 0.8476) Cr1: 1.9654 ( -0.3476, 0.6524, 0.6524) Cr1: 2.0157 ( 0.1524, 0.1524, 0.1524) Cr1: 2.0157 ( 0.3476, 0.3476, 0.3476) O1 pair count: 4 << -0.5558, 0.0558, -0.2500>> Cr1: 1.9654 ( -0.8476, 0.1524, 0.1524) Cr1: 1.9654 ( -0.6524, 0.3476, -0.6524) Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476) Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524) O1 pair count: 4 << -0.2500, -0.5558, 0.0558>> Cr1: 1.9654 ( 0.1524, -0.8476, 0.1524) Cr1: 1.9654 ( -0.6524, -0.6524, 0.3476) Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476) Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524) O1 pair count: 4 << 0.0558, -0.2500, -0.5558>> Cr1: 1.9654 ( 0.1524, 0.1524, -0.8476) Cr1: 1.9654 ( 0.3476, -0.6524, -0.6524) Cr1: 2.0157 ( -0.1524, -0.1524, -0.1524) Cr1: 2.0157 ( -0.3476, -0.3476, -0.3476) Coordination sequences for ICSD structure Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] TD10: 1345.00 Coordination sequences for P1 structure Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414] TD10: 1345.00 (2, 2, 2) 86.0508424883 86.0508424883 (4, 4, 4) 113.047557719 113.047557719 (3, 2, 3) 40.4154044721 40.4154044721 (3, 3, 2) 40.4154044721 40.4154044721 (2, 3, 3) 40.4154044721 40.4154044721 (1, 0, 1) 95.4889181855 95.4889181855 (1, 1, 0) 95.4889181855 95.4889181855 (0, 1, 1) 95.4889181855 95.4889181855 (2, 1, 1) 162.211900743 162.211900743 (1, 1, 2) 162.211900743 162.211900743 (1, 2, 1) 162.211900743 162.211900743 (4, 3, 3) 155.00906081 155.00906081 (3, 3, 4) 155.00906081 155.00906081 (3, 4, 3) 155.00906081 155.00906081 (0, -1, 1) 169.838481281 169.838481281 (-1, 0, 1) 169.838481281 169.838481281 (1, -1, 0) 169.838481281 169.838481281 (2, 1, 0) 77.6623864446 77.6623864446 (1, 0, 2) 77.6623864446 77.6623864446 (0, 2, 1) 77.6623864446 77.6623864446 (1, 2, 0) 77.6623864446 77.6623864446 (0, 1, 2) 77.6623864446 77.6623864446 (2, 0, 1) 77.6623864446 77.6623864446 (3, 2, 1) 190.423823139 190.423823139 (2, 1, 3) 190.423823139 190.423823139 (1, 3, 2) 190.423823139 190.423823139 (2, 3, 1) 190.423823139 190.423823139 (1, 2, 3) 190.423823139 190.423823139 (3, 1, 2) 190.423823139 190.423823139 (4, 3, 2) 47.1902503064 47.1902503064 (3, 2, 4) 47.1902503064 47.1902503064 (2, 4, 3) 47.1902503064 47.1902503064 (3, 4, 2) 47.1902503064 47.1902503064 (2, 3, 4) 47.1902503064 47.1902503064 (4, 2, 3) 47.1902503064 47.1902503064 (5, 4, 3) 38.7011643914 38.7011643914 (4, 3, 5) 38.7011643914 38.7011643914 (3, 5, 4) 38.7011643914 38.7011643914 (4, 5, 3) 38.7011643914 38.7011643914 (3, 4, 5) 38.7011643914 38.7011643914 (5, 3, 4) 38.7011643914 38.7011643914 (4, 2, 4) 126.854496289 126.854496289 (4, 4, 2) 126.854496289 126.854496289 (2, 4, 4) 126.854496289 126.854496289 (2, 0, 2) 159.758114444 159.758114444 (2, 2, 0) 159.758114444 159.758114444 (0, 2, 2) 159.758114444 159.758114444 (2, 0, 0) 52.4585599646 52.4585599646 (0, 0, 2) 52.4585599646 52.4585599646 (0, 2, 0) 52.4585599646 52.4585599646 (4, 2, 2) 19.175305094 19.175305094 (2, 2, 4) 19.175305094 19.175305094 (2, 4, 2) 19.175305094 19.175305094 (3, 1, 4) 22.6189348657 22.6189348657 (4, 3, 1) 22.6189348657 22.6189348657 (1, 4, 3) 22.6189348657 22.6189348657 (1, 3, 4) 22.6189348657 22.6189348657 (3, 4, 1) 22.6189348657 22.6189348657 (4, 1, 3) 22.6189348657 22.6189348657 (2, 0, 3) 16.0896242359 16.0896242359 (3, 2, 0) 16.0896242359 16.0896242359 (0, 3, 2) 16.0896242359 16.0896242359 (0, 2, 3) 16.0896242359 16.0896242359 (2, 3, 0) 16.0896242359 16.0896242359 (3, 0, 2) 16.0896242359 16.0896242359 (-1, -2, 1) 53.0970522234 53.0970522234 (1, -1, 2) 53.0970522234 53.0970522234 (-1, 2, 1) 53.0970522234 53.0970522234 (-1, 1, 2) 53.0970522234 53.0970522234 (2, -1, 1) 53.0970522234 53.0970522234 (-2, -1, 1) 53.0970522234 53.0970522234 (0, -1, 2) 18.7461313511 18.7461313511 (0, -2, 1) 18.7461313511 18.7461313511 (-2, 0, 1) 18.7461313511 18.7461313511 (1, -2, 0) 18.7461313511 18.7461313511 (-1, 0, 2) 18.7461313511 18.7461313511 (2, -1, 0) 18.7461313511 18.7461313511 (3, 1, 0) 132.488142531 132.488142531 (1, 0, 3) 132.488142531 132.488142531 (0, 3, 1) 132.488142531 132.488142531 (1, 3, 0) 132.488142531 132.488142531 (0, 1, 3) 132.488142531 132.488142531 (3, 0, 1) 132.488142531 132.488142531 (4, 2, 1) 14.1831500279 14.1831500279 (2, 1, 4) 14.1831500279 14.1831500279 (1, 4, 2) 14.1831500279 14.1831500279 (2, 4, 1) 14.1831500279 14.1831500279 (1, 2, 4) 14.1831500279 14.1831500279 (4, 1, 2) 14.1831500279 14.1831500279 (5, 3, 2) 121.452908825 121.452908825 (3, 2, 5) 121.452908825 121.452908825 (2, 5, 3) 121.452908825 121.452908825 (3, 5, 2) 121.452908825 121.452908825 (2, 3, 5) 121.452908825 121.452908825 (5, 2, 3) 121.452908825 121.452908825 (0, -2, 2) 121.476041154 121.476041154 (-2, 0, 2) 121.476041154 121.476041154 (2, -2, 0) 121.476041154 121.476041154 (1, -1, 3) 39.0693132248 39.0693132248 (-1, 3, 1) 39.0693132248 39.0693132248 (-1, -3, 1) 39.0693132248 39.0693132248 (-3, -1, 1) 39.0693132248 39.0693132248 (-1, 1, 3) 39.0693132248 39.0693132248 (3, -1, 1) 39.0693132248 39.0693132248 (4, 2, 0) 133.588352208 133.588352208 (2, 0, 4) 133.588352208 133.588352208 (0, 4, 2) 133.588352208 133.588352208 (2, 4, 0) 133.588352208 133.588352208 (0, 2, 4) 133.588352208 133.588352208 (4, 0, 2) 133.588352208 133.588352208 (3, 0, 3) 75.3123159831 75.3123159831 (3, 3, 0) 75.3123159831 75.3123159831 (0, 3, 3) 75.3123159831 75.3123159831 (-1, -1, 2) 219.874202958 219.874202958 (1, -2, 1) 219.874202958 219.874202958 (-2, 1, 1) 219.874202958 219.874202958 (4, 1, 1) 75.3123159831 75.3123159831 (1, 1, 4) 75.3123159831 75.3123159831 (1, 4, 1) 75.3123159831 75.3123159831 (3, 0, 4) 7.74006832091 7.74006832091 (4, 3, 0) 7.74006832091 7.74006832091 (0, 4, 3) 7.74006832091 7.74006832091 (0, 3, 4) 7.74006832091 7.74006832091 (3, 4, 0) 7.74006832091 7.74006832091 (4, 0, 3) 7.74006832091 7.74006832091 (-2, -3, 1) 92.880272839 92.880272839 (2, -1, 3) 92.880272839 92.880272839 (-1, 3, 2) 92.880272839 92.880272839 (-1, 2, 3) 92.880272839 92.880272839 (3, -1, 2) 92.880272839 92.880272839 (-3, -2, 1) 92.880272839 92.880272839 (-1, -2, 2) 9.22539071273 9.22539071273 (1, -2, 2) 9.22539071273 9.22539071273 (-2, 2, 1) 9.22539071273 9.22539071273 (-2, 1, 2) 9.22539071273 9.22539071273 (2, -2, 1) 9.22539071273 9.22539071273 (-2, -1, 2) 9.22539071273 9.22539071273 (0, -1, 3) 58.7597521751 58.7597521751 (0, -3, 1) 58.7597521751 58.7597521751 (-3, 0, 1) 58.7597521751 58.7597521751 (1, -3, 0) 58.7597521751 58.7597521751 (-1, 0, 3) 58.7597521751 58.7597521751 (3, -1, 0) 58.7597521751 58.7597521751 (4, 1, 0) 8.38469863314 8.38469863314 (1, 0, 4) 8.38469863314 8.38469863314 (0, 4, 1) 8.38469863314 8.38469863314 (1, 4, 0) 8.38469863314 8.38469863314 (0, 1, 4) 8.38469863314 8.38469863314 (4, 0, 1) 8.38469863314 8.38469863314 (-2, -2, 2) 63.3334064079 63.3334064079 (2, -2, 2) 63.3334064079 63.3334064079 (-2, 2, 2) 63.3334064079 63.3334064079 (4, 0, 0) 76.9075882126 76.9075882126 (0, 0, 4) 76.9075882126 76.9075882126 (0, 4, 0) 76.9075882126 76.9075882126 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/reduced_cell_two_folds.py (-1, -1, -1, 0, 0, 1, 0, 1, 0) (-1, 1, 1) (0, 1, 1) (-1, -1, 0, 0, 1, 0, 0, -1, -1) (1, -2, 1) (0, 1, 0) (-1, -1, 0, 0, 1, 0, 0, 0, -1) (-1, 2, 0) (0, 1, 0) (-1, -1, 0, 0, 1, 0, 0, 1, -1) (-1, 2, 1) (0, 1, 0) (-1, -1, 1, 0, 0, -1, 0, -1, 0) (1, -1, 1) (0, -1, 1) (-1, 0, -1, 0, -1, -1, 0, 0, 1) (-1, -1, 2) (0, 0, 1) (-1, 0, -1, 0, -1, 0, 0, 0, 1) (-1, 0, 2) (0, 0, 1) (-1, 0, -1, 0, -1, 1, 0, 0, 1) (-1, 1, 2) (0, 0, 1) (-1, 0, 0, -1, 0, -1, 1, -1, 0) (0, -1, 1) (1, -1, 1) (-1, 0, 0, -1, 0, 1, -1, 1, 0) (0, 1, 1) (-1, 1, 1) (-1, 0, 0, -1, 1, -1, 0, 0, -1) (0, 1, 0) (1, -2, 1) (-1, 0, 0, -1, 1, 0, 0, 0, -1) (0, 1, 0) (-1, 2, 0) (-1, 0, 0, -1, 1, 1, 0, 0, -1) (0, 1, 0) (-1, 2, 1) (-1, 0, 0, 0, -1, -1, 0, 0, 1) (0, -1, 2) (0, 0, 1) (-1, 0, 0, 0, -1, 0, -1, -1, 1) (0, 0, 1) (-1, -1, 2) (-1, 0, 0, 0, -1, 0, -1, 0, 1) (0, 0, 1) (-1, 0, 2) (-1, 0, 0, 0, -1, 0, -1, 1, 1) (0, 0, 1) (-1, 1, 2) (-1, 0, 0, 0, -1, 0, 0, -1, 1) (0, 0, 1) (0, -1, 2) (-1, 0, 0, 0, -1, 0, 0, 0, 1) (0, 0, 1) (0, 0, 1) (-1, 0, 0, 0, -1, 0, 0, 1, 1) (0, 0, 1) (0, 1, 2) (-1, 0, 0, 0, -1, 0, 1, -1, 1) (0, 0, 1) (1, -1, 2) (-1, 0, 0, 0, -1, 0, 1, 0, 1) (0, 0, 1) (1, 0, 2) (-1, 0, 0, 0, -1, 0, 1, 1, 1) (0, 0, 1) (1, 1, 2) (-1, 0, 0, 0, -1, 1, 0, 0, 1) (0, 1, 2) (0, 0, 1) (-1, 0, 0, 0, 0, -1, 0, -1, 0) (0, -1, 1) (0, -1, 1) (-1, 0, 0, 0, 0, 1, 0, 1, 0) (0, 1, 1) (0, 1, 1) (-1, 0, 0, 0, 1, -1, 0, 0, -1) (0, 1, 0) (0, -2, 1) (-1, 0, 0, 0, 1, 0, 0, -1, -1) (0, -2, 1) (0, 1, 0) (-1, 0, 0, 0, 1, 0, 0, 0, -1) (0, 1, 0) (0, 1, 0) (-1, 0, 0, 0, 1, 0, 0, 1, -1) (0, 2, 1) (0, 1, 0) (-1, 0, 0, 0, 1, 1, 0, 0, -1) (0, 1, 0) (0, 2, 1) (-1, 0, 0, 1, 0, -1, -1, -1, 0) (0, -1, 1) (-1, -1, 1) (-1, 0, 0, 1, 0, 1, 1, 1, 0) (0, 1, 1) (1, 1, 1) (-1, 0, 0, 1, 1, -1, 0, 0, -1) (0, 1, 0) (-1, -2, 1) (-1, 0, 0, 1, 1, 0, 0, 0, -1) (0, 1, 0) (1, 2, 0) (-1, 0, 0, 1, 1, 1, 0, 0, -1) (0, 1, 0) (1, 2, 1) (-1, 0, 1, 0, -1, -1, 0, 0, 1) (1, -1, 2) (0, 0, 1) (-1, 0, 1, 0, -1, 0, 0, 0, 1) (1, 0, 2) (0, 0, 1) (-1, 0, 1, 0, -1, 1, 0, 0, 1) (1, 1, 2) (0, 0, 1) (-1, 1, -1, 0, 0, -1, 0, -1, 0) (-1, -1, 1) (0, -1, 1) (-1, 1, 0, 0, 1, 0, 0, -1, -1) (-1, -2, 1) (0, 1, 0) (-1, 1, 0, 0, 1, 0, 0, 0, -1) (1, 2, 0) (0, 1, 0) (-1, 1, 0, 0, 1, 0, 0, 1, -1) (1, 2, 1) (0, 1, 0) (-1, 1, 1, 0, 0, 1, 0, 1, 0) (1, 1, 1) (0, 1, 1) (0, -1, -1, -1, 0, 1, 0, 0, -1) (-1, 1, 0) (-1, 1, 1) (0, -1, -1, 0, -1, 0, -1, 1, 0) (-1, 0, 1) (-1, 1, 1) (0, -1, 0, -1, 0, 0, -1, 1, -1) (-1, 1, 1) (-1, 1, 0) (0, -1, 0, -1, 0, 0, 0, 0, -1) (-1, 1, 0) (-1, 1, 0) (0, -1, 0, -1, 0, 0, 1, -1, -1) (1, -1, 1) (-1, 1, 0) (0, -1, 1, -1, 0, -1, 0, 0, -1) (-1, 1, 0) (1, -1, 1) (0, -1, 1, 0, -1, 0, 1, -1, 0) (1, 0, 1) (1, -1, 1) (0, 0, -1, -1, -1, 1, -1, 0, 0) (-1, 1, 1) (-1, 0, 1) (0, 0, -1, 0, -1, 0, -1, 0, 0) (-1, 0, 1) (-1, 0, 1) (0, 0, -1, 1, -1, -1, -1, 0, 0) (-1, -1, 1) (-1, 0, 1) (0, 0, 1, -1, -1, -1, 1, 0, 0) (1, -1, 1) (1, 0, 1) (0, 0, 1, 0, -1, 0, 1, 0, 0) (1, 0, 1) (1, 0, 1) (0, 0, 1, 1, -1, 1, 1, 0, 0) (1, 1, 1) (1, 0, 1) (0, 1, -1, 0, -1, 0, -1, -1, 0) (-1, 0, 1) (-1, -1, 1) (0, 1, -1, 1, 0, -1, 0, 0, -1) (1, 1, 0) (-1, -1, 1) (0, 1, 0, 1, 0, 0, -1, -1, -1) (-1, -1, 1) (1, 1, 0) (0, 1, 0, 1, 0, 0, 0, 0, -1) (1, 1, 0) (1, 1, 0) (0, 1, 0, 1, 0, 0, 1, 1, -1) (1, 1, 1) (1, 1, 0) (0, 1, 1, 0, -1, 0, 1, 1, 0) (1, 0, 1) (1, 1, 1) (0, 1, 1, 1, 0, 1, 0, 0, -1) (1, 1, 0) (1, 1, 1) (1, -1, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 1, 1) (1, -1, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 1, 0) (1, -1, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, -1, 1) (1, 0, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 0, 1) (1, 0, 0, -1, -1, 0, -1, 0, -1) (-2, 1, 1) (1, 0, 0) (1, 0, 0, -1, -1, 0, 0, 0, -1) (-2, 1, 0) (1, 0, 0) (1, 0, 0, -1, -1, 0, 1, 0, -1) (2, -1, 1) (1, 0, 0) (1, 0, 0, 0, -1, 0, -1, 0, -1) (-2, 0, 1) (1, 0, 0) (1, 0, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (1, 0, 0) (1, 0, 0, 0, -1, 0, 1, 0, -1) (2, 0, 1) (1, 0, 0) (1, 0, 0, 1, -1, 0, -1, 0, -1) (-2, -1, 1) (1, 0, 0) (1, 0, 0, 1, -1, 0, 0, 0, -1) (2, 1, 0) (1, 0, 0) (1, 0, 0, 1, -1, 0, 1, 0, -1) (2, 1, 1) (1, 0, 0) (1, 0, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 0, 1) (1, 1, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, -1, 1) (1, 1, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 1, 0) (1, 1, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 1, 1) OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/lebedev_2005_perturbation.py s={{6732.6948, -1414.631, -2529.5033}, {-1414.631, 4437.1585, -884.7347}, {-2529.5033, -884.7347, 7208.6892}} m={{0, 0, -1}, {0, -1, 0}, {-1, 0, 0}} rotation type: 2 axis direction: (-1, 0, 1) score given: 0.06996537 score reproduced: 0.0699653749294 Le Page delta: 0.0848717968347 s={{6176.9399, 260.7664, 128.5781}, {260.7664, 1340.4385, -14.6349}, {128.5781, -14.6349, 524.5932}} m={{-1, 0, 0}, {0, -1, 0}, {1, 0, 1}} rotation type: 2 axis direction: (0, 0, 1) score given: 0.06177181 score reproduced: 0.0617717889751 Le Page delta: 0.0750886664342 s={{7578.2248, -1951.4527, -1447.0019}, {-1951.4527, 7501.6385, -256.6406}, {-1447.0019, -256.6406, 7208.6892}} m={{-1, 0, 0}, {0, 0, -1}, {0, -1, 0}} rotation type: 2 axis direction: (0, -1, 1) score given: 0.03867617 score reproduced: 0.0386761646506 Le Page delta: 0.0472278316943 s={{7930.4368, -2942.6005, -1480.2461}, {-2942.6005, 9333.8785, -429.2985}, {-1480.2461, -429.2985, 7208.6892}} m={{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}} rotation type: 2 axis direction: (-1, 1, 0) score given: 0.11207609 score reproduced: 0.112076089497 Le Page delta: 0.134026806814 s={{8473.7548, -1587.0355, -175.9529}, {-1587.0355, 4437.1585, -394.5165}, {-175.9529, -394.5165, 7208.6892}} m={{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}} rotation type: 2 axis direction: (0, 0, 1) score given: 0.06714734 score reproduced: 0.0671473468463 Le Page delta: 0.0815139175486 s={{10414.8148, -414.5907, 2452.0864}, {-414.5907, 2172.6785, -304.2978}, {2452.0864, -304.2978, 5610.6092}} m={{1, 0, 0}, {0, -1, 0}, {-1, 0, -1}} rotation type: 2 axis direction: (-2, 0, 1) score given: 0.06543032 score reproduced: 0.0654303257975 Le Page delta: 0.0794643933624 s={{9817.4017, -451.9168, 1807.5581}, {-451.9168, 4437.1585, -451.9168}, {1807.5581, -451.9168, 4212.5292}} m={{1, 0, 0}, {0, -1, 0}, {-1, 0, -1}} rotation type: 2 axis direction: (-2, 0, 1) score given: 0.05202084 score reproduced: 0.0520208375975 Le Page delta: 0.063372263802 s={{2814.6208, 446.7217, -65.5759}, {446.7217, 9333.8785, -646.4419}, {-65.5759, -646.4419, 3014.4492}} m={{0, 0, 1}, {0, -1, 0}, {1, 0, 0}} rotation type: 2 axis direction: (1, 0, 1) score given: 0.03361885 score reproduced: 0.0336188434566 Le Page delta: 0.0410819848677 s={{9103.413, 420.0088, 352.4837}, {420.0088, 1340.4385, -228.8041}, {352.4837, -228.8041, 2016.3692}} m={{1, 0, 0}, {-1, -1, 0}, {0, 0, -1}} rotation type: 2 axis direction: (-2, 1, 0) score given: 0.10323493 score reproduced: 0.103234924615 Le Page delta: 0.12388279713 s={{9046.4187, 1355.7037, -75.0535}, {1355.7037, 4437.1585, -403.7364}, {-75.0535, -403.7364, 1218.2892}} m={{-1, 0, 0}, {0, -1, 0}, {0, -1, 1}} rotation type: 2 axis direction: (0, 0, 1) score given: 0.0819319 score reproduced: 0.0819319050724 Le Page delta: 0.0990441384163 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/le_page_1982_vs_lebedev_2005.py OK libtbx.python $CCTBX_DIST/cctbx/web/replay.py $BUILD_SRC/regression/cctbx/web/[a-z]* | grep -i error cctbx Error: Brick is not available for the given space group representation. libtbx.python $IOTBX_DIST/run_tests.py --Quick libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_wildcard.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_simple_parser.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phil.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_crystal_symmetry_from_any.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/kriber/tst_strudat.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/pdb/tst_ext.py u+s,u,s: 2.97 2.80 0.17 micro-seconds/tick: 2.592 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_pdb.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/space_group_symbols.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/tst_cns.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/tst_merge.py P31 P 31 u+s,u,s: 2.03 1.90 0.13 micro-seconds/tick: 3.383 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/no_merge_original_index.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/mtz/tst_ext.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/extract_from_symop_lib.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/tst.py P31 P 31 u+s,u,s: 3.09 2.94 0.15 micro-seconds/tick: 4.558 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_reflection_file_utils.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/tst_adsc.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/tst_debug_write.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/xplor/tst_xplormap.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phases.py P31 Writing tmp.pdb Writing: tmp.phs OK libtbx.python /net/taipan/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: 25.72 25.46 0.26 micro-seconds/tick: 16.723 OK libtbx.python $PYCIFRW_DIST/example_quartz.py Quartz Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120) Space group: P 62 2 2 (No. 180) Number of scatterers: 2 At special positions: 2 Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120) Space group: P 62 2 2 (No. 180) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso Si Si 3 ( 0.5000 0.0000 0.0000) 1.00 0.0000 O O 6 ( 0.4152 0.2076 0.1667) 1.00 0.0000 Miller array info: None Observation type: None Type of data: double, size=7 Type of sigmas: None Number of Miller indices: 7 Anomalous flag: False Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120) Space group: P 62 2 2 (No. 180) (1, 0, 0) 15.708493924 (1, 0, 1) 36.2626337008 (1, 0, 2) 7.77312576362 (1, 1, 0) 14.9039425672 (1, 1, 1) 0.975009858138 (2, 0, 0) 15.8407980479 (2, 0, 1) 13.6738859288 OK libtbx.python $MMTBX_DIST/run_tests.py libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement/tst_rigid_body.py |-----------------------------------------------------------------------------| | | | all [41.9-2.00] high resolution [6.0-2.00] low resolution [41.9-6.00] | | r_work = 0.0000 r_work = 0.0000 r_work = 0.0152 | | r_free = 0.0000 r_free = 0.0000 r_free = 0.0131 | | | | scale (work) = 1.0000 scale (free) = 1.0000 ksol = 0.00 Bsol = 0.00 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | Target ls_wunit_k1: work = 0.000000E+00 free = 0.000000E+00 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Bin Resolution Compl. No. Refl. R-factors Targets | |number range work test work test work test| | 1: 41.9535 - 2.8845 1.00 2301 254 0.0000 0.0000 0.0000E+00 0.0000E+00| | 2: 2.8845 - 2.2896 1.00 2197 237 0.0000 0.0000 0.0000E+00 0.0000E+00| | 3: 2.2896 - 2.0001 1.00 2153 247 0.0000 0.0000 0.0000E+00 0.0000E+00| |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 41.9535 - 2.8845 2301 254 1.000 0.000 0.000 1.000 0.000 | | 2: 2.8845 - 2.2896 2197 237 1.000 0.000 0.000 1.000 0.000 | | 3: 2.2896 - 2.0001 2153 247 1.000 0.000 0.000 1.000 0.000 | |alpha: min = 1.0000 max = 1.0000 mean = 1.0000 | |beta: min = 0.0000 max = 0.0000 mean = 0.0000 | |figures of merit: min = 1.0000 max = 1.0000 mean = 1.0000 | |phase err.(work): min = 0.0000 max = 0.0000 mean = 0.0000 | |phase err.(test): min = 0.0000 max = 0.0000 mean = 0.0000 | |-----------------------------------------------------------------------------| test 1: High resolution cutoffs for mz-protocol: ['3.854', '2.000'] ----------Refinement at resolution: 41.9 - 3.9---------- |-rigid body refinement: Euler angles xyz (macro cycle = 1; iterations = 17)--| | resolution range: 41.944 - 3.855 (1010 reflections) convergence test = on | | r_work = 0.010563 r_free = 0.009630 target = 0.000112 | | rotation (deg.) translation (A) | | group 1: 0.0000 0.0000 0.0000 -2.4990 -2.5001 -2.5004 | |-----------------------------------------------------------------------------| |-rigid body refinement: Euler angles xyz (macro cycle = 2; iterations = 7)---| | resolution range: 41.944 - 3.855 (1010 reflections) convergence test = on | | r_work = 0.010556 r_free = 0.009638 target = 0.000112 | | rotation (deg.) translation (A) | | group 1: 0.0000 0.0000 0.0000 -2.4990 -2.5001 -2.5004 | |-----------------------------------------------------------------------------| ----------Refinement at resolution: 41.9 - 2.0---------- |-rigid body refinement: Euler angles xyz (macro cycle = 1; iterations = 6)---| | resolution range: 41.944 - 2.000 (6650 reflections) convergence test = on | | r_work = 0.000448 r_free = 0.000438 target = 0.000000 | | rotation (deg.) translation (A) | | group 1: 0.0000 0.0000 0.0000 -2.5000 -2.5000 -2.5000 | |-----------------------------------------------------------------------------| |-rigid body refinement: Euler angles xyz (macro cycle = 2; iterations = 22)--| | resolution range: 41.944 - 2.000 (6650 reflections) convergence test = on | | r_work = 0.000448 r_free = 0.000438 target = 0.000000 | | rotation (deg.) translation (A) | | group 1: 0.0000 0.0000 0.0000 -2.5000 -2.5000 -2.5000 | |-----------------------------------------------------------------------------| finite_differences_test: |-----------------------------------------------------------------------------| | | | all [11.1-1.00] high resolution [6.0-1.00] low resolution [11.1-6.00] | | r_work = 0.1137 r_work = 0.1192 r_work = 0.0451 | | r_free = 0.1137 r_free = 0.1192 r_free = 0.0451 | | | | scale (work) = 0.9924 scale (free) = 0.9924 ksol = 0.00 Bsol = 0.00 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | Target ls_wunit_k1: work = 7.568666E-03 free = 7.568666E-03 | |-----------------------------------------------------------------------------| u+s,u,s: 86.56 85.63 0.93 micro-seconds/tick: 9.505 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_model.py |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.001 0.002 0.000| 0.039|| || mean max min | |angl| 0.113 0.948 0.004| 0.269|| || | |chir| 0.001 0.003 0.001| 0.000|| 3.295|| undefined | |plan| 0.001 0.001 0.000| 0.031|| || | |dihe| 4.206 23.983 0.067| 1.925|| || | |repu| 4.229 4.899 2.642| 1.032|| || | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.001 0.002 0.000| 0.039|| || mean max min | |angl| 0.113 0.948 0.004| 0.269|| || | |chir| 0.001 0.003 0.001| 0.000|| 3.295|| 0.000 0.000 0.000| |plan| 0.001 0.001 0.000| 0.031|| || | |dihe| 4.206 23.983 0.067| 1.925|| || | |repu| 4.229 4.899 2.642| 1.032|| || | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.012 0.412 0.000| 429.074|| || mean max min | |angl| 1.321 35.828 0.004| 195.506|| || | |chir| 0.001 0.003 0.001| 0.000|| 1770.938|| 0.000 0.000 0.000| |plan| 0.020 0.138 0.000| 190.298|| || | |dihe| 10.168 69.790 0.067| 7.337|| || | |repu| 4.052 4.899 0.478| 948.724|| || | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |Type| Deviation from ideal | Targets ||Target (sum)|| Deviation of start | | | mean max min | || || model from current | |bond| 0.001 0.002 0.000| 0.039|| || mean max min | |angl| 0.113 0.948 0.004| 0.269|| || | |chir| 0.001 0.003 0.001| 0.000|| 3.295|| undefined | |plan| 0.001 0.001 0.000| 0.031|| || | |dihe| 4.206 23.983 0.067| 1.925|| || | |repu| 4.229 4.899 2.642| 1.032|| || | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Wilson B = None | | | | Reference model: | Current model: | | min max mean | min max mean | | 0.760 2.240 1.221 | 0.850 1.880 1.187 | | number of B < 1.0: 12 | number of B < 1.0: 10 | | number of B > 100.0: 0 | number of B > 100.0: 0 | | | | Number of anisotropically refinable ADP = 0 out of 33 total | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Wilson B = None | | | | Reference model: | Current model: | | min max mean | min max mean | | 0.850 1.880 1.187 | 0.850 1.880 1.187 | | number of B < 1.0: 10 | number of B < 1.0: 10 | | number of B > 100.0: 0 | number of B > 100.0: 0 | | | | Number of anisotropically refinable ADP = 0 out of 33 total | |-----------------------------------------------------------------------------| libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel.py P 1 P 4 C 1 2/c 1 u+s,u,s: 106.75 106.23 0.52 micro-seconds/tick: 13.063 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel_fd.py P 1 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P -1 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 1 2 1 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml C 1 2/c 1 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 2 2 2 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml I m m a ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 4 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 41 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml I 41/a c d :2 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 3 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 31 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 3 1 m ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml R -3 c :H ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 6 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 63/m m c ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml P 2 3 ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml I a -3 d ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4) ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml ls_wunit_k1 ls_wunit_k2 ls_wunit_kunit ls_wunit_k1_fixed ls_wunit_k1ask3_fixed ls_wexp_k1 ls_wexp_k2 ls_wexp_kunit ls_wff_k1 ls_wff_k2 ls_wff_kunit ls_wff_k1_fixed ls_wff_k1ask3_fixed lsm_k1 lsm_k2 lsm_kunit lsm_k1_fixed lsm_k1ask3_fixed ml u+s,u,s: 899.71 892.84 6.87 micro-seconds/tick: 25.202 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/ncs/tst_restraints.py u+s,u,s: 2.52 2.47 0.05 micro-seconds/tick: 3.910 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/tst_restraints.py u+s,u,s: 10.93 10.76 0.17 micro-seconds/tick: 2.349 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/regression/tst_adp_restraints.py u+s,u,s: 4.02 3.85 0.17 micro-seconds/tick: 2.099 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/tst_scaling.py very_quick_erf*15000000 optimized=False: 31.34 s very_quick_erf*15000000 optimized=True: 3.73 s quick_ei0*5000000 optimized=False: 4.11 s quick_ei0*5000000 optimized=True: 4.69 s OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_cif_types.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_motif.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_selection.py OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_tyr_from_gly_and_bnz.py Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 1, 12 Classifications: {'peptide': 1} Time building chain proxies: 0.05, per 1000 atoms: 4.17 Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 2, 12 Unusual residues: {'BNZ%bnz_to_tyr_sidechain': 1} Unexpected atoms: {'GLY,CB': 1} Classifications: {'undetermined': 1, 'peptide': 1} Modifications used: {'bnz_to_tyr_sidechain': 1} Link IDs: {'gly_bnz_to_tyr': 1} Number of atoms with unknown nonbonded energy type symbols: 1 " CB GLY 1 " Time building chain proxies: 0.09, per 1000 atoms: 7.50 geo_tyr Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.04 seconds Histogram of bond lengths: 1.23 - 1.29: 1 1.29 - 1.35: 0 1.35 - 1.41: 7 1.41 - 1.47: 1 1.47 - 1.53: 3 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CD1 TYR 1 " - " CE1 TYR 1 " 1.382 1.394 -0.012 1.11e+03 1.67e-01 " CD2 TYR 1 " - " CE2 TYR 1 " 1.382 1.393 -0.011 1.11e+03 1.31e-01 " CE2 TYR 1 " - " CZ TYR 1 " 1.378 1.386 -0.008 1.74e+03 1.09e-01 " N TYR 1 " - " CA TYR 1 " 1.458 1.453 0.005 2.77e+03 6.34e-02 " CG TYR 1 " - " CD1 TYR 1 " 1.389 1.394 -0.005 2.27e+03 4.84e-02 ... (remaining 7 not shown) Histogram of nonbonded interaction distances: 2.77 - 3.15: 4 3.15 - 3.53: 6 3.53 - 3.90: 8 3.90 - 4.28: 2 4.28 - 4.66: 9 Nonbonded interactions sorted by model distance: atom i - atom j model vdw " CD2 TYR 1 " - " CE1 TYR 1 " 2.772 2.533 " CD1 TYR 1 " - " CE2 TYR 1 " 2.773 2.533 " CG TYR 1 " - " CZ TYR 1 " 2.797 2.267 " C TYR 1 " - " CG TYR 1 " 2.865 2.267 " O TYR 1 " - " CG TYR 1 " 3.226 3.220 ... (remaining 24 not shown) Histogram of dihedral angle deviations from ideal: 9.88 - 10.28: 1 10.28 - 10.68: 0 10.68 - 11.09: 0 11.09 - 11.49: 0 11.49 - 11.89: 1 Dihedral angle restraints sorted by residual: " N TYR 1 " " CA TYR 1 " " CB TYR 1 " " CG TYR 1 " ideal model delta periodicty weight residual 180.00 170.12 9.88 3 4.44e-03 4.34e-01 " CA TYR 1 " " CB TYR 1 " " CG TYR 1 " " CD1 TYR 1 " ideal model delta periodicty weight residual 90.00 78.11 11.89 2 2.50e-03 3.53e-01 target: 4.15715 bond_residual_sum (n=12): 0.630997 nonbonded_residual_sum (n=29): 0.587045 angle_residual_sum (n=15): 0.662897 dihedral_residual_sum (n=2): 0.787227 chirality_residual_sum (n=1): 0.00143684 planarity_residual_sum (n=1): 1.48755 Time first energy calculation (mainly nonbonded setup): 0.00 geo_gly_bnz Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.04 seconds Histogram of bond lengths: 1.23 - 1.29: 1 1.29 - 1.35: 0 1.35 - 1.41: 7 1.41 - 1.47: 1 1.47 - 1.53: 2 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA GLY 1 " - " C GLY 1 " 1.516 1.527 -0.011 3.09e+03 3.98e-01 " CD1 BNZ 2 " - " CE1 BNZ 2 " 1.382 1.394 -0.012 1.11e+03 1.67e-01 " CD2 BNZ 2 " - " CE2 BNZ 2 " 1.382 1.393 -0.011 1.11e+03 1.31e-01 " CE2 BNZ 2 " - " CZ BNZ 2 " 1.378 1.386 -0.008 1.74e+03 1.09e-01 " CG BNZ 2 " - " CD1 BNZ 2 " 1.389 1.394 -0.005 2.27e+03 4.84e-02 ... (remaining 6 not shown) Histogram of nonbonded interaction distances: 1.53 - 2.15: 1 2.15 - 2.78: 5 2.78 - 3.41: 6 3.41 - 4.03: 10 4.03 - 4.66: 11 Nonbonded interactions sorted by model distance: atom i - atom j model vdw " CA GLY 1 " - " CB GLY 1 " 1.529 1.000 " N GLY 1 " - " CB GLY 1 " 2.455 1.000 " C GLY 1 " - " CB GLY 1 " 2.498 1.000 " CA GLY 1 " - " CG BNZ 2 " 2.534 3.400 " CD2 BNZ 2 " - " CE1 BNZ 2 " 2.772 2.533 ... (remaining 28 not shown) Histogram of dihedral angle deviations from ideal: 9.88 - 10.28: 1 10.28 - 10.68: 0 10.68 - 11.09: 0 11.09 - 11.49: 0 11.49 - 11.89: 1 Dihedral angle restraints sorted by residual: " N GLY 1 " " CA GLY 1 " " CB GLY 1 " " CG BNZ 2 " ideal model delta periodicty weight residual 180.00 170.12 9.88 3 4.44e-03 4.34e-01 " CA GLY 1 " " CB GLY 1 " " CG BNZ 2 " " CD1 BNZ 2 " ideal model delta periodicty weight residual 90.00 78.11 11.89 2 2.50e-03 3.53e-01 target: 15.6457 bond_residual_sum (n=11): 0.970446 nonbonded_residual_sum (n=33): 12.4201 angle_residual_sum (n=13): 0.797076 dihedral_residual_sum (n=2): 0.787227 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 0.670882 Time first energy calculation (mainly nonbonded setup): 0.00 TODO: compare geometry restraints OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/hydrogens/build_hydrogens.py @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/arg.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 1, 12 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.15, per 1000 atoms: 12.50 Residue name: ARG%COO ARG Missing hydrogen atoms: ['HE', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HH22', 'HH21', 'HH12', 'HH11', 'HA', 'HB1', 'HB2'] missing HE: bond: NE HE bond distance = 0.970 HE: angle: HE NE CZ = 117.900 HE: angle: CD NE HE = 117.900 Building: HE ... missing HD2: bond: CD HD2 bond distance = 0.970 HD2: angle: HD1 CD HD2 = 110.000 HD2: angle: HD2 CD NE = 108.000 HD2: angle: CG CD HD2 = 109.000 Building: HD2 and HD1 missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG2: bond: CG HG2 bond distance = 0.970 HG2: angle: HG1 CG HG2 = 110.000 HG2: angle: HG2 CG CD = 108.000 HG2: angle: CB CG HG2 = 109.000 Building: HG2 and HG1 missing HH22: bond: NH2 HH22 bond distance = 0.860 HH22: angle: HH21 NH2 HH22 = 120.000 HH22: angle: CZ NH2 HH22 = 120.000 Building: HH22 ... missing HH12: bond: NH1 HH12 bond distance = 0.860 HH12: angle: HH11 NH1 HH12 = 120.000 HH12: angle: CZ NH1 HH12 = 120.000 Building: HH12 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: ARG ['H'] Build 12 from 13 % = 92.3076923077 ('ARG', ['H']) arg.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 24 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 24 Number of chains: 1 Number of residues, atoms: 1, 24 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.12, per 1000 atoms: 5.00 Number of scatterers: 24 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 4 7.00 C 6 6.00 H 12 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.04 seconds Histogram of bond lengths: 0.86 - 1.00: 10 1.00 - 1.14: 2 1.14 - 1.28: 2 1.28 - 1.42: 3 1.42 - 1.56: 6 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA ARG 1 " - "HA ARG 1 " 0.980 1.062 -0.082 2.50e+03 1.69e+01 " NE ARG 1 " - " CZ ARG 1 " 1.329 1.367 -0.038 5.10e+03 7.42e+00 " CA ARG 1 " - " N ARG 1 " 1.458 1.507 -0.049 2.77e+03 6.52e+00 " NE ARG 1 " - "HE ARG 1 " 0.970 1.010 -0.040 2.50e+03 4.09e+00 " CB ARG 1 " - " CA ARG 1 " 1.530 1.559 -0.029 2.50e+03 2.14e+00 ... (remaining 18 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.68: 27 2.68 - 3.20: 30 3.20 - 3.72: 34 3.72 - 4.24: 26 4.24 - 4.76: 31 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HD2 ARG 1 " - "HH12 ARG 1 " 2.158 2.400 "HE ARG 1 " - "HH21 ARG 1 " 2.266 2.400 "HD1 ARG 1 " - "HG2 ARG 1 " 2.275 1.600 "HE ARG 1 " - "HD1 ARG 1 " 2.285 1.600 "HH22 ARG 1 " - "HH11 ARG 1 " 2.294 2.400 ... (remaining 143 not shown) Histogram of dihedral angle deviations from ideal: 0.15 - 5.55: 6 5.55 - 10.96: 0 10.96 - 16.37: 1 16.37 - 21.78: 0 21.78 - 27.18: 1 Dihedral angle restraints sorted by residual: " OXT ARG 1 " " C ARG 1 " " CA ARG 1 " " N ARG 1 " ideal model delta periodicty weight residual 160.00 132.82 27.18 2 1.11e-03 8.21e-01 " CB ARG 1 " " CG ARG 1 " " CD ARG 1 " " NE ARG 1 " ideal model delta periodicty weight residual 180.00 71.06 -11.06 3 4.44e-03 5.44e-01 " CG ARG 1 " " CB ARG 1 " " CA ARG 1 " " N ARG 1 " ideal model delta periodicty weight residual 60.00 58.02 1.98 3 4.44e-03 1.74e-02 ... (remaining 5 not shown) target: 59.5404 bond_residual_sum (n=23): 43.5818 nonbonded_residual_sum (n=148): 0.401844 angle_residual_sum (n=39): 13.8295 dihedral_residual_sum (n=8): 1.39834 chirality_residual_sum (n=1): 0.245561 planarity_residual_sum (n=2): 0.0833694 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 59.5404 bond_residual_sum (n=23): 43.5818 nonbonded_residual_sum (n=148): 0.401844 angle_residual_sum (n=39): 13.8295 dihedral_residual_sum (n=8): 1.39834 chirality_residual_sum (n=1): 0.245561 planarity_residual_sum (n=2): 0.0833694 norm of gradients: 782.779 Energies after minimization: target: 2.16128 bond_residual_sum (n=23): 0.0230452 nonbonded_residual_sum (n=148): 1.44523 angle_residual_sum (n=39): 0.534692 dihedral_residual_sum (n=8): 0.13943 chirality_residual_sum (n=1): 0.017907 planarity_residual_sum (n=2): 0.00097234 norm of gradients: 8.52594e-06 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/lys.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 10 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 10 Number of chains: 1 Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.09, per 1000 atoms: 9.00 Residue name: LYS%COO LYS Missing hydrogen atoms: ['HE2', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HZ1', 'HZ3', 'HZ2', 'HE1', 'HA', 'HB1', 'HB2'] missing HE2: bond: CE HE2 bond distance = 0.970 HE2: angle: HE1 CE HE2 = 110.000 HE2: angle: HE2 CE NZ = 108.000 HE2: angle: CD CE HE2 = 109.000 Building: HE2 and HE1 missing HD2: bond: CD HD2 bond distance = 0.970 HD2: angle: HD1 CD HD2 = 110.000 HD2: angle: HD2 CD CE = 108.000 HD2: angle: CG CD HD2 = 109.000 Building: HD2 and HD1 Building: HD2 and HD1 missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG2: bond: CG HG2 bond distance = 0.970 HG2: angle: HG1 CG HG2 = 110.000 HG2: angle: HG2 CG CD = 108.000 HG2: angle: CB CG HG2 = 109.000 Building: HG2 and HG1 missing HZ1: bond: NZ HZ1 bond distance = 0.960 HZ1: angle: HZ1 NZ HZ2 = 109.000 HZ1: angle: HZ1 NZ HZ3 = 109.000 HZ1: angle: CE NZ HZ1 = 110.000 Building: HZ1 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 ... Still missing: LYS ['H'] Build 12 from 13 % = 92.3076923077 ('LYS', ['H']) lys.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 25 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 25 Number of chains: 1 Number of residues, atoms: 1, 23 Unexpected atoms: {'LYS%COO,HB3': 1} Duplicate atoms: {'LYS%COO,HB2': 1, 'LYS%COO,HB1': 1} Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of atoms with unknown scattering type symbols: 3 "HB1 LYS 1 " "HB2 LYS 1 " "HB3 LYS 1 " Number of atoms with unknown nonbonded energy type symbols: 3 "HB1 LYS 1 " "HB2 LYS 1 " "HB3 LYS 1 " Time building chain proxies: 0.11, per 1000 atoms: 4.40 Number of scatterers: 25 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) O 2 8.00 N 2 7.00 C 6 6.00 H 12 1.00 ? 3 0.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.96 - 1.08: 12 1.08 - 1.20: 0 1.20 - 1.32: 2 1.32 - 1.44: 0 1.44 - 1.55: 7 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA LYS 1 " - " N LYS 1 " 1.458 1.506 -0.048 2.77e+03 6.37e+00 " CA LYS 1 " - "HA LYS 1 " 0.980 1.020 -0.040 2.50e+03 4.08e+00 " CB LYS 1 " - " CA LYS 1 " 1.530 1.555 -0.025 2.50e+03 1.52e+00 " C LYS 1 " - " OXT LYS 1 " 1.231 1.250 -0.019 2.50e+03 8.82e-01 " C LYS 1 " - " O LYS 1 " 1.231 1.249 -0.018 2.50e+03 8.33e-01 ... (remaining 16 not shown) Histogram of nonbonded interaction distances: 0.75 - 1.56: 9 1.56 - 2.36: 25 2.36 - 3.17: 59 3.17 - 3.97: 48 3.97 - 4.78: 41 Warning: very small nonbonded interaction distances. Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HB1 LYS 1 " - "HB2 LYS 1 " 0.754 1.000 "HB2 LYS 1 " - "HB1 LYS 1 " 0.795 1.000 " CB LYS 1 " - "HB1 LYS 1 " 0.970 1.000 " CB LYS 1 " - "HB2 LYS 1 " 0.970 1.000 " CB LYS 1 " - "HB3 LYS 1 " 0.971 1.000 ... (remaining 177 not shown) Histogram of dihedral angle deviations from ideal: 0.22 - 7.96: 1 7.96 - 15.70: 3 15.70 - 23.45: 0 23.45 - 31.19: 1 31.19 - 38.93: 1 Dihedral angle restraints sorted by residual: " CD LYS 1 " " CE LYS 1 " " NZ LYS 1 " "HZ3 LYS 1 " ideal model delta periodicty weight residual 60.00 141.07 38.93 3 1.11e-03 1.68e+00 " OXT LYS 1 " " C LYS 1 " " CA LYS 1 " " N LYS 1 " ideal model delta periodicty weight residual 160.00 -49.77 29.77 2 1.11e-03 9.85e-01 " CA LYS 1 " " CB LYS 1 " " CG LYS 1 " " CD LYS 1 " ideal model delta periodicty weight residual 180.00 -73.50 13.50 3 4.44e-03 8.10e-01 ... (remaining 3 not shown) target: 27.5582 bond_residual_sum (n=21): 14.692 nonbonded_residual_sum (n=182): 0.0935827 angle_residual_sum (n=39): 7.55969 dihedral_residual_sum (n=6): 4.52202 chirality_residual_sum (n=1): 0.690449 planarity_residual_sum (n=1): 0.000506488 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 27.5582 bond_residual_sum (n=21): 14.692 nonbonded_residual_sum (n=182): 0.0935827 angle_residual_sum (n=39): 7.55969 dihedral_residual_sum (n=6): 4.52202 chirality_residual_sum (n=1): 0.690449 planarity_residual_sum (n=1): 0.000506488 norm of gradients: 484.198 Energies after minimization: target: 0.606765 bond_residual_sum (n=21): 0.00276303 nonbonded_residual_sum (n=182): 0.14388 angle_residual_sum (n=39): 0.377241 dihedral_residual_sum (n=6): 0.0617975 chirality_residual_sum (n=1): 0.0210834 planarity_residual_sum (n=1): 2.27721e-15 norm of gradients: 1.45827e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ala.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 6 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 6 Number of chains: 1 Number of residues, atoms: 1, 6 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 8.33 Residue name: ALA%COO ALA Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HB3', 'HB2'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.960 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB HB3 = 110.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 and HB2 Building: HB1 and HB2 Building: HB1 ... Still missing: ALA ['H'] Build 4 from 5 % = 80.0 ('ALA', ['H']) ala.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 10 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 10 Number of chains: 1 Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 5.00 Number of scatterers: 10 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 3 6.00 H 4 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.96 - 1.07: 4 1.07 - 1.19: 0 1.19 - 1.30: 2 1.30 - 1.42: 0 1.42 - 1.53: 3 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA ALA 1 " - "HA ALA 1 " 0.980 1.050 -0.070 2.50e+03 1.23e+01 " CA ALA 1 " - " N ALA 1 " 1.458 1.503 -0.045 2.77e+03 5.55e+00 " C ALA 1 " - " OXT ALA 1 " 1.231 1.250 -0.019 2.50e+03 9.41e-01 " C ALA 1 " - " O ALA 1 " 1.231 1.249 -0.018 2.50e+03 7.81e-01 " C ALA 1 " - " CA ALA 1 " 1.525 1.534 -0.009 2.27e+03 1.75e-01 ... (remaining 4 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.68: 5 2.68 - 3.05: 5 3.05 - 3.43: 6 3.43 - 3.81: 3 3.81 - 4.19: 2 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HA ALA 1 " - "HB3 ALA 1 " 2.298 1.600 " OXT ALA 1 " - "HA ALA 1 " 2.457 1.813 "HA ALA 1 " - "HB1 ALA 1 " 2.473 1.600 " N ALA 1 " - "HB1 ALA 1 " 2.586 1.833 " C ALA 1 " - "HB2 ALA 1 " 2.615 1.933 ... (remaining 16 not shown) Histogram of dihedral angle deviations from ideal: 16.71 - 19.19: 1 19.19 - 21.67: 0 21.67 - 24.15: 0 24.15 - 26.63: 0 26.63 - 29.11: 1 Dihedral angle restraints sorted by residual: " N ALA 1 " " CB ALA 1 " " CA ALA 1 " "HB3 ALA 1 " ideal model delta periodicty weight residual -60.00 163.29 16.71 3 4.44e-03 1.24e+00 " OXT ALA 1 " " C ALA 1 " " CA ALA 1 " " N ALA 1 " ideal model delta periodicty weight residual 160.00 130.89 29.11 2 1.11e-03 9.42e-01 target: 28.6918 bond_residual_sum (n=9): 19.9062 nonbonded_residual_sum (n=21): 0 angle_residual_sum (n=15): 6.41999 dihedral_residual_sum (n=2): 2.18223 chirality_residual_sum (n=1): 0.183373 planarity_residual_sum (n=1): 1.80044e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 28.6918 bond_residual_sum (n=9): 19.9062 nonbonded_residual_sum (n=21): 0 angle_residual_sum (n=15): 6.41999 dihedral_residual_sum (n=2): 2.18223 chirality_residual_sum (n=1): 0.183373 planarity_residual_sum (n=1): 1.80044e-05 norm of gradients: 591.226 Energies after minimization: target: 0.306869 bond_residual_sum (n=9): 0.00245699 nonbonded_residual_sum (n=21): 0 angle_residual_sum (n=15): 0.285572 dihedral_residual_sum (n=2): 9.3576e-13 chirality_residual_sum (n=1): 0.0188403 planarity_residual_sum (n=1): 3.05596e-19 norm of gradients: 9.3273e-06 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/gly.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 5 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 5 Number of chains: 1 Number of residues, atoms: 1, 5 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.04, per 1000 atoms: 8.00 Residue name: GLY%COO GLY Missing hydrogen atoms: ['H', 'HA2', 'HA1'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA2: bond: CA HA2 bond distance = 0.970 HA2: angle: HA1 CA HA2 = 109.000 HA2: angle: HA2 CA C = 109.000 HA2: angle: N CA HA2 = 110.000 Building: HA1 and HA2 Still missing: GLY ['H'] Build 2 from 3 % = 66.6666666667 ('GLY', ['H']) gly.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 7 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 7 Number of chains: 1 Number of residues, atoms: 1, 7 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of resolved scattering type symbol conflicts: 2 Time building chain proxies: 0.03, per 1000 atoms: 4.29 Number of scatterers: 7 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 2 6.00 H 2 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.97 - 1.08: 2 1.08 - 1.19: 0 1.19 - 1.30: 2 1.30 - 1.41: 0 1.41 - 1.52: 2 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA GLY 1 " - " N GLY 1 " 1.451 1.491 -0.040 3.91e+03 6.31e+00 " C GLY 1 " - " O GLY 1 " 1.231 1.250 -0.019 2.50e+03 8.56e-01 " OXT GLY 1 " - " C GLY 1 " 1.231 1.249 -0.018 2.50e+03 7.95e-01 " C GLY 1 " - " CA GLY 1 " 1.516 1.524 -0.008 3.09e+03 2.10e-01 " CA GLY 1 " - "HA2 GLY 1 " 0.970 0.970 0.000 2.50e+03 4.41e-04 " CA GLY 1 " - "HA1 GLY 1 " 0.970 0.970 -0.000 2.50e+03 3.54e-05 Histogram of nonbonded interaction distances: 2.43 - 2.63: 1 2.63 - 2.83: 1 2.83 - 3.03: 2 3.03 - 3.22: 1 3.22 - 3.42: 1 Nonbonded interactions sorted by model distance: atom i - atom j model vdw " OXT GLY 1 " - "HA2 GLY 1 " 2.435 1.813 " O GLY 1 " - "HA1 GLY 1 " 2.646 1.813 " O GLY 1 " - " N GLY 1 " 2.924 2.167 " OXT GLY 1 " - "HA1 GLY 1 " 2.983 1.813 " O GLY 1 " - "HA2 GLY 1 " 3.158 1.813 " OXT GLY 1 " - " N GLY 1 " 3.421 2.167 Histogram of dihedral angle deviations from ideal: 39.17 - 39.17: 1 39.17 - 39.17: 0 39.17 - 39.17: 0 39.17 - 39.17: 0 39.17 - 39.17: 0 Dihedral angle restraints sorted by residual: " OXT GLY 1 " " C GLY 1 " " CA GLY 1 " " N GLY 1 " ideal model delta periodicty weight residual 160.00 120.83 39.17 2 1.11e-03 1.70e+00 target: 16.1071 bond_residual_sum (n=6): 8.17073 nonbonded_residual_sum (n=6): 0 angle_residual_sum (n=9): 6.23143 dihedral_residual_sum (n=1): 1.7049 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 2.26356e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 16.1071 bond_residual_sum (n=6): 8.17073 nonbonded_residual_sum (n=6): 0 angle_residual_sum (n=9): 6.23143 dihedral_residual_sum (n=1): 1.7049 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 2.26356e-05 norm of gradients: 488.772 Energies after minimization: target: 0.13971 bond_residual_sum (n=6): 2.77419e-15 nonbonded_residual_sum (n=6): 0 angle_residual_sum (n=9): 0.13971 dihedral_residual_sum (n=1): 1.02926e-14 chirality_residual_sum (n=0): 0 planarity_residual_sum (n=1): 5.00522e-16 norm of gradients: 8.50469e-06 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/his.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 11 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 11 Number of chains: 1 Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.09, per 1000 atoms: 8.18 Residue name: HIS%COO HIS Missing hydrogen atoms: ['HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', 'HB2'] missing HE2: bond: NE2 HE2 bond distance = 0.860 HE2: angle: HE2 NE2 CD2 = 125.500 HE2: angle: CE1 NE2 HE2 = 125.500 Building: HE2 ... missing HE1: bond: CE1 HE1 bond distance = 0.930 HE1: angle: HE1 CE1 NE2 = 125.800 HE1: angle: ND1 CE1 HE1 = 125.800 Building: HE1 ... missing HD1: bond: ND1 HD1 bond distance = 0.860 HD1: angle: HD1 ND1 CE1 = 125.350 HD1: angle: CG ND1 HD1 = 125.350 Building: HD1 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HD2: bond: CD2 HD2 bond distance = 0.930 HD2: angle: NE2 CD2 HD2 = 126.400 HD2: angle: CG CD2 HD2 = 126.400 Building: HD2 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: HIS ['H'] Build 7 from 8 % = 87.5 ('HIS', ['H']) his.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 18 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 18 Number of chains: 1 Number of residues, atoms: 1, 18 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.10, per 1000 atoms: 5.56 Number of scatterers: 18 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 3 7.00 C 6 6.00 H 7 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.86 - 1.00: 6 1.00 - 1.14: 1 1.14 - 1.28: 2 1.28 - 1.42: 5 1.42 - 1.56: 4 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA HIS 1 " - " N HIS 1 " 1.458 1.505 -0.047 2.77e+03 6.20e+00 " CA HIS 1 " - "HA HIS 1 " 0.980 1.028 -0.048 2.50e+03 5.66e+00 " CB HIS 1 " - " CA HIS 1 " 1.530 1.557 -0.027 2.50e+03 1.76e+00 " C HIS 1 " - " OXT HIS 1 " 1.231 1.250 -0.019 2.50e+03 9.07e-01 " C HIS 1 " - " O HIS 1 " 1.231 1.249 -0.018 2.50e+03 7.83e-01 ... (remaining 13 not shown) Histogram of nonbonded interaction distances: 2.36 - 2.85: 14 2.85 - 3.33: 19 3.33 - 3.82: 21 3.82 - 4.30: 13 4.30 - 4.79: 15 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HE1 HIS 1 " - "HD1 HIS 1 " 2.363 1.600 "HE2 HIS 1 " - "HE1 HIS 1 " 2.364 1.600 "HE2 HIS 1 " - "HD2 HIS 1 " 2.426 1.600 " OXT HIS 1 " - "HA HIS 1 " 2.462 1.813 "HD1 HIS 1 " - "HB1 HIS 1 " 2.486 2.400 ... (remaining 77 not shown) Histogram of dihedral angle deviations from ideal: 19.37 - 21.37: 2 21.37 - 23.36: 0 23.36 - 25.35: 0 25.35 - 27.35: 0 27.35 - 29.34: 1 Dihedral angle restraints sorted by residual: " CG HIS 1 " " CB HIS 1 " " CA HIS 1 " " N HIS 1 " ideal model delta periodicty weight residual 180.00 -160.63 -19.37 3 4.44e-03 1.67e+00 " CA HIS 1 " " CB HIS 1 " " CG HIS 1 " " ND1 HIS 1 " ideal model delta periodicty weight residual 90.00 110.09 -20.09 2 2.50e-03 1.01e+00 " OXT HIS 1 " " C HIS 1 " " CA HIS 1 " " N HIS 1 " ideal model delta periodicty weight residual 160.00 130.66 29.34 2 1.11e-03 9.57e-01 target: 27.8228 bond_residual_sum (n=18): 16.2986 nonbonded_residual_sum (n=82): 0 angle_residual_sum (n=30): 7.23089 dihedral_residual_sum (n=3): 3.63384 chirality_residual_sum (n=1): 0.646547 planarity_residual_sum (n=2): 0.0129392 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 27.8228 bond_residual_sum (n=18): 16.2986 nonbonded_residual_sum (n=82): 0 angle_residual_sum (n=30): 7.23089 dihedral_residual_sum (n=3): 3.63384 chirality_residual_sum (n=1): 0.646547 planarity_residual_sum (n=2): 0.0129392 norm of gradients: 494.121 Energies after minimization: target: 0.310556 bond_residual_sum (n=18): 0.00295388 nonbonded_residual_sum (n=82): 0.0216123 angle_residual_sum (n=30): 0.253279 dihedral_residual_sum (n=3): 0.0122132 chirality_residual_sum (n=1): 0.0204813 planarity_residual_sum (n=2): 1.70673e-05 norm of gradients: 1.67425e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ile.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 9 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 9 Number of chains: 1 Number of residues, atoms: 1, 9 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.08, per 1000 atoms: 8.89 Residue name: ILE%COO ILE Missing hydrogen atoms: ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HD13', 'HB', '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/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 20 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 20 Number of chains: 1 Number of residues, atoms: 1, 20 Unexpected atoms: {'ILE%COO,HG13': 1} Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of atoms with unknown scattering type symbols: 1 "HG13 ILE 1 " Number of atoms with unknown nonbonded energy type symbols: 1 "HG13 ILE 1 " Time building chain proxies: 0.10, per 1000 atoms: 5.00 Number of scatterers: 20 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) O 2 8.00 N 1 7.00 C 6 6.00 H 10 1.00 ? 1 0.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.96 - 1.09: 9 1.09 - 1.21: 1 1.21 - 1.34: 2 1.34 - 1.46: 0 1.46 - 1.59: 6 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA ILE 1 " - "HA ILE 1 " 0.980 1.117 -0.137 2.50e+03 4.71e+01 " CB ILE 1 " - "HB ILE 1 " 0.970 1.035 -0.065 2.50e+03 1.07e+01 " CA ILE 1 " - " N ILE 1 " 1.458 1.506 -0.048 2.77e+03 6.33e+00 " CB ILE 1 " - " CA ILE 1 " 1.540 1.588 -0.048 1.37e+03 3.18e+00 " CB ILE 1 " - " CG1 ILE 1 " 1.530 1.565 -0.035 2.50e+03 3.08e+00 ... (remaining 13 not shown) Histogram of nonbonded interaction distances: 0.97 - 1.74: 6 1.74 - 2.50: 8 2.50 - 3.27: 44 3.27 - 4.04: 42 4.04 - 4.80: 31 Warning: very small nonbonded interaction distances. Nonbonded interactions sorted by model distance: atom i - atom j model vdw " CG1 ILE 1 " - "HG13 ILE 1 " 0.970 1.000 "HG12 ILE 1 " - "HD11 ILE 1 " 1.196 1.600 "HG12 ILE 1 " - "HD12 ILE 1 " 1.284 1.600 "HG12 ILE 1 " - "HD13 ILE 1 " 1.320 1.600 "HG12 ILE 1 " - "HG13 ILE 1 " 1.577 1.000 ... (remaining 126 not shown) Histogram of dihedral angle deviations from ideal: 1.23 - 9.85: 1 9.85 - 18.48: 2 18.48 - 27.10: 1 27.10 - 35.72: 0 35.72 - 44.34: 1 Dihedral angle restraints sorted by residual: " CB ILE 1 " " CD1 ILE 1 " " CG1 ILE 1 " "HD13 ILE 1 " ideal model delta periodicty weight residual -60.00 104.34 -44.34 3 1.11e-03 2.18e+00 " CA ILE 1 " " CB ILE 1 " " CG1 ILE 1 " " CD1 ILE 1 " ideal model delta periodicty weight residual 180.00 74.80 -14.80 3 4.44e-03 9.73e-01 " N ILE 1 " " CB ILE 1 " " CA ILE 1 " " CG2 ILE 1 " ideal model delta periodicty weight residual -180.00 73.35 -13.35 3 4.44e-03 7.92e-01 ... (remaining 2 not shown) target: 1250.78 bond_residual_sum (n=18): 73.4561 nonbonded_residual_sum (n=131): 1.78373 angle_residual_sum (n=33): 1170.92 dihedral_residual_sum (n=5): 4.36609 chirality_residual_sum (n=2): 0.254482 planarity_residual_sum (n=1): 6.19818e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 1250.78 bond_residual_sum (n=18): 73.4561 nonbonded_residual_sum (n=131): 1.78373 angle_residual_sum (n=33): 1170.92 dihedral_residual_sum (n=5): 4.36609 chirality_residual_sum (n=2): 0.254482 planarity_residual_sum (n=1): 6.19818e-05 norm of gradients: 1975.1 Energies after minimization: target: 468.73 bond_residual_sum (n=18): 0.100701 nonbonded_residual_sum (n=131): 3.04478 angle_residual_sum (n=33): 463.605 dihedral_residual_sum (n=5): 1.96075 chirality_residual_sum (n=2): 0.0181844 planarity_residual_sum (n=1): 0.000934337 norm of gradients: 3.64288e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/leu.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 9 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 9 Number of chains: 1 Number of residues, atoms: 1, 9 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.08, per 1000 atoms: 8.89 Residue name: LEU%COO LEU Missing hydrogen atoms: ['HD22', 'HD23', 'HD21', 'H', 'HD13', 'HD12', 'HD11', 'HA', 'HB1', 'HG', 'HB2'] missing HD22: bond: CD2 HD22 bond distance = 0.960 HD22: angle: HD21 CD2 HD22 = 110.000 HD22: angle: HD22 CD2 HD23 = 110.000 HD22: angle: CG CD2 HD22 = 109.000 Building: HD22 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HD13: bond: CD1 HD13 bond distance = 0.960 HD13: angle: HD12 CD1 HD13 = 110.000 HD13: angle: HD11 CD1 HD13 = 110.000 HD13: angle: CG CD1 HD13 = 109.000 Building: HD13 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 ... missing HG: bond: CG HG bond distance = 0.970 HG: angle: HG CG CD1 = 108.000 HG: angle: HG CG CD2 = 108.000 HG: angle: CB CG HG = 109.000 Building: HG Still missing: LEU ['H'] Build 10 from 11 % = 90.9090909091 ('LEU', ['H']) leu.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 22 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 22 Number of chains: 1 Number of residues, atoms: 1, 20 Unexpected atoms: {'LEU%COO,HB3': 1} Duplicate atoms: {'LEU%COO,HB1': 1, 'LEU%COO,HB2': 1} Classifications: {'peptide': 1} Modifications used: {'COO': 1} Number of resolved scattering type symbol conflicts: 10 Number of atoms with unknown nonbonded energy type symbols: 3 "HB1 LEU 1 " "HB2 LEU 1 " "HB3 LEU 1 " Time building chain proxies: 0.10, per 1000 atoms: 4.55 Number of scatterers: 22 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 9 6.00 H 10 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.96 - 1.08: 10 1.08 - 1.20: 0 1.20 - 1.32: 2 1.32 - 1.44: 0 1.44 - 1.56: 6 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CG LEU 1 " - "HG LEU 1 " 0.970 1.055 -0.085 2.50e+03 1.81e+01 " CA LEU 1 " - "HA LEU 1 " 0.980 1.032 -0.052 2.50e+03 6.72e+00 " CA LEU 1 " - " N LEU 1 " 1.458 1.503 -0.045 2.77e+03 5.52e+00 " CB LEU 1 " - " CG LEU 1 " 1.530 1.565 -0.035 2.50e+03 2.99e+00 " CB LEU 1 " - " CA LEU 1 " 1.530 1.563 -0.033 2.50e+03 2.68e+00 ... (remaining 13 not shown) Histogram of nonbonded interaction distances: 0.02 - 0.98: 6 0.98 - 1.94: 10 1.94 - 2.91: 57 2.91 - 3.87: 63 3.87 - 4.83: 30 Warning: very small nonbonded interaction distances. Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HB1 LEU 1 " - "HB2 LEU 1 " 0.021 1.000 "HB2 LEU 1 " - "HB3 LEU 1 " 0.143 1.000 " CG LEU 1 " - "HB1 LEU 1 " 0.630 1.000 " CB LEU 1 " - "HB2 LEU 1 " 0.970 1.000 " CB LEU 1 " - "HB3 LEU 1 " 0.970 1.000 ... (remaining 161 not shown) Histogram of dihedral angle deviations from ideal: 1.70 - 7.51: 1 7.51 - 13.31: 0 13.31 - 19.11: 1 19.11 - 24.92: 1 24.92 - 30.72: 2 Dihedral angle restraints sorted by residual: " CA LEU 1 " " CB LEU 1 " " CG LEU 1 " " CD2 LEU 1 " ideal model delta periodicty weight residual 180.00 82.11 -22.11 3 4.44e-03 2.17e+00 " CB LEU 1 " " CG LEU 1 " " CD2 LEU 1 " "HD23 LEU 1 " ideal model delta periodicty weight residual 60.00 149.28 30.72 3 1.11e-03 1.05e+00 " OXT LEU 1 " " C LEU 1 " " CA LEU 1 " " N LEU 1 " ideal model delta periodicty weight residual 160.00 130.57 29.43 2 1.11e-03 9.62e-01 ... (remaining 2 not shown) target: 81.9297 bond_residual_sum (n=18): 38.4452 nonbonded_residual_sum (n=166): 24.0123 angle_residual_sum (n=33): 14.3639 dihedral_residual_sum (n=5): 4.4702 chirality_residual_sum (n=2): 0.637222 planarity_residual_sum (n=1): 0.000879497 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 81.9297 bond_residual_sum (n=18): 38.4452 nonbonded_residual_sum (n=166): 24.0123 angle_residual_sum (n=33): 14.3639 dihedral_residual_sum (n=5): 4.4702 chirality_residual_sum (n=2): 0.637222 planarity_residual_sum (n=1): 0.000879497 norm of gradients: 807.361 Energies after minimization: target: 3.70968 bond_residual_sum (n=18): 0.0260141 nonbonded_residual_sum (n=166): 1.47424 angle_residual_sum (n=33): 0.873992 dihedral_residual_sum (n=5): 1.31309 chirality_residual_sum (n=2): 0.0223345 planarity_residual_sum (n=1): 2.01571e-15 norm of gradients: 1.73534e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/phe.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 12 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 12 Number of chains: 1 Number of residues, atoms: 1, 12 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.10, per 1000 atoms: 8.33 Residue name: PHE%COO PHE Missing hydrogen atoms: ['HZ', 'HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', '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/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 20 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 20 Number of chains: 1 Number of residues, atoms: 1, 20 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.10, per 1000 atoms: 5.00 Number of scatterers: 20 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 9 6.00 H 8 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.92 - 1.05: 8 1.05 - 1.17: 0 1.17 - 1.29: 2 1.29 - 1.41: 1 1.41 - 1.53: 9 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA PHE 1 " - " N PHE 1 " 1.458 1.491 -0.033 2.77e+03 3.05e+00 " CD2 PHE 1 " - " CE2 PHE 1 " 1.382 1.430 -0.048 1.11e+03 2.53e+00 " CD1 PHE 1 " - " CE1 PHE 1 " 1.382 1.430 -0.048 1.11e+03 2.51e+00 " CG PHE 1 " - " CD1 PHE 1 " 1.384 1.414 -0.030 2.27e+03 2.04e+00 " CA PHE 1 " - "HA PHE 1 " 0.980 1.008 -0.028 2.50e+03 1.92e+00 ... (remaining 15 not shown) Histogram of nonbonded interaction distances: 2.34 - 2.83: 19 2.83 - 3.32: 25 3.32 - 3.81: 16 3.81 - 4.31: 11 4.31 - 4.80: 25 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HD2 PHE 1 " - "HB2 PHE 1 " 2.341 2.400 "HZ PHE 1 " - "HE1 PHE 1 " 2.353 1.600 "HZ PHE 1 " - "HE2 PHE 1 " 2.353 1.600 "HE1 PHE 1 " - "HD1 PHE 1 " 2.354 1.600 "HE2 PHE 1 " - "HD2 PHE 1 " 2.354 1.600 ... (remaining 91 not shown) Histogram of dihedral angle deviations from ideal: 1.50 - 9.03: 1 9.03 - 16.57: 0 16.57 - 24.10: 1 24.10 - 31.64: 0 31.64 - 39.17: 1 Dihedral angle restraints sorted by residual: " OXT PHE 1 " " C PHE 1 " " CA PHE 1 " " N PHE 1 " ideal model delta periodicty weight residual 160.00 120.83 39.17 2 1.11e-03 1.70e+00 " CA PHE 1 " " CB PHE 1 " " CG PHE 1 " " CD1 PHE 1 " ideal model delta periodicty weight residual 90.00 70.30 19.70 2 2.50e-03 9.71e-01 " CG PHE 1 " " CB PHE 1 " " CA PHE 1 " " N PHE 1 " ideal model delta periodicty weight residual 180.00 -61.50 1.50 3 4.44e-03 9.94e-03 target: 30.4027 bond_residual_sum (n=20): 19.3992 nonbonded_residual_sum (n=96): 1.39216 angle_residual_sum (n=33): 6.61389 dihedral_residual_sum (n=3): 2.68534 chirality_residual_sum (n=1): 0.311507 planarity_residual_sum (n=2): 0.000673786 Time first energy calculation (mainly nonbonded setup): 0.01 Energies at start of minimization: target: 30.4027 bond_residual_sum (n=20): 19.3992 nonbonded_residual_sum (n=96): 1.39216 angle_residual_sum (n=33): 6.61389 dihedral_residual_sum (n=3): 2.68534 chirality_residual_sum (n=1): 0.311507 planarity_residual_sum (n=2): 0.000673786 norm of gradients: 455.299 Energies after minimization: target: 0.424633 bond_residual_sum (n=20): 0.0121589 nonbonded_residual_sum (n=95): 0.0862657 angle_residual_sum (n=33): 0.269303 dihedral_residual_sum (n=3): 0.0381774 chirality_residual_sum (n=1): 0.0187277 planarity_residual_sum (n=2): 3.38092e-15 norm of gradients: 1.33077e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/tyr.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 13 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 13 Number of chains: 1 Number of residues, atoms: 1, 13 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.10, per 1000 atoms: 7.69 Residue name: TYR%COO TYR Missing hydrogen atoms: ['HE2', 'HE1', 'HD1', 'H', 'HH', 'HD2', 'HA', 'HB1', '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/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 21 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 21 Number of chains: 1 Number of residues, atoms: 1, 21 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.11, per 1000 atoms: 5.24 Number of scatterers: 21 At special positions: 0 Unit cell: (72.24, 72.01, 86.99, 90, 90, 90) Space group: P 21 21 21 (No. 19) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 3 8.00 N 1 7.00 C 9 6.00 H 8 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.04 seconds Histogram of bond lengths: 0.82 - 0.97: 5 0.97 - 1.11: 3 1.11 - 1.26: 2 1.26 - 1.40: 1 1.40 - 1.55: 10 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA TYR 1 " - " N TYR 1 " 1.458 1.507 -0.049 2.77e+03 6.73e+00 " CA TYR 1 " - "HA TYR 1 " 0.980 1.021 -0.041 2.50e+03 4.14e+00 " CD2 TYR 1 " - " CG TYR 1 " 1.389 1.429 -0.040 2.27e+03 3.69e+00 " CG TYR 1 " - " CD1 TYR 1 " 1.389 1.429 -0.040 2.27e+03 3.65e+00 " CZ TYR 1 " - " CE2 TYR 1 " 1.378 1.414 -0.036 1.74e+03 2.22e+00 ... (remaining 16 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.77: 17 2.77 - 3.28: 16 3.28 - 3.78: 28 3.78 - 4.28: 13 4.28 - 4.78: 25 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HE2 TYR 1 " - "HH TYR 1 " 2.274 2.400 "HE1 TYR 1 " - "HD1 TYR 1 " 2.340 1.600 "HE2 TYR 1 " - "HD2 TYR 1 " 2.341 1.600 " CE2 TYR 1 " - "HH TYR 1 " 2.402 1.933 "HA TYR 1 " - "HB2 TYR 1 " 2.442 1.600 ... (remaining 94 not shown) Histogram of dihedral angle deviations from ideal: 4.49 - 15.60: 2 15.60 - 26.70: 0 26.70 - 37.81: 1 37.81 - 48.92: 0 48.92 - 60.03: 1 Dihedral angle restraints sorted by residual: " CE1 TYR 1 " " OH TYR 1 " " CZ TYR 1 " "HH TYR 1 " ideal model delta periodicty weight residual -60.00 -179.97 -60.03 2 1.11e-03 4.00e+00 " OXT TYR 1 " " C TYR 1 " " CA TYR 1 " " N TYR 1 " ideal model delta periodicty weight residual 160.00 -49.67 29.67 2 1.11e-03 9.78e-01 " CG TYR 1 " " CB TYR 1 " " CA TYR 1 " " N TYR 1 " ideal model delta periodicty weight residual 180.00 -68.78 8.78 3 4.44e-03 3.42e-01 " CA TYR 1 " " CB TYR 1 " " CG TYR 1 " " CD1 TYR 1 " ideal model delta periodicty weight residual 90.00 -85.51 -4.49 2 2.50e-03 5.04e-02 target: 40.7025 bond_residual_sum (n=21): 28.8817 nonbonded_residual_sum (n=99): 0.00767341 angle_residual_sum (n=34): 5.73976 dihedral_residual_sum (n=4): 5.37431 chirality_residual_sum (n=1): 0.660392 planarity_residual_sum (n=2): 0.0386784 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 40.7025 bond_residual_sum (n=21): 28.8817 nonbonded_residual_sum (n=99): 0.00767341 angle_residual_sum (n=34): 5.73976 dihedral_residual_sum (n=4): 5.37431 chirality_residual_sum (n=1): 0.660392 planarity_residual_sum (n=2): 0.0386784 norm of gradients: 573.519 Energies after minimization: target: 0.403008 bond_residual_sum (n=21): 0.00376557 nonbonded_residual_sum (n=99): 0.0746502 angle_residual_sum (n=34): 0.274608 dihedral_residual_sum (n=4): 0.0305244 chirality_residual_sum (n=1): 0.0187801 planarity_residual_sum (n=2): 0.000680617 norm of gradients: 1.1547e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/trp.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 15 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 15 Number of chains: 1 Number of residues, atoms: 1, 15 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.14, per 1000 atoms: 9.33 Residue name: TRP%COO TRP Missing hydrogen atoms: ['HH2', 'HE1', 'HD1', 'HE3', 'H', 'HZ3', 'HZ2', 'HA', 'HB1', 'HB2'] missing HH2: bond: CH2 HH2 bond distance = 0.930 HH2: angle: HH2 CH2 CZ2 = 119.250 HH2: angle: CZ3 CH2 HH2 = 119.250 Building: HH2 ... missing HE1: bond: NE1 HE1 bond distance = 0.860 HE1: angle: HE1 NE1 CE2 = 125.550 HE1: angle: CD1 NE1 HE1 = 125.550 Building: HE1 ... missing HD1: bond: CD1 HD1 bond distance = 0.930 HD1: angle: HD1 CD1 NE1 = 124.900 HD1: angle: CG CD1 HD1 = 124.900 Building: HD1 ... missing HE3: bond: CE3 HE3 bond distance = 0.930 HE3: angle: HE3 CE3 CZ3 = 120.700 HE3: angle: CD2 CE3 HE3 = 120.700 Building: HE3 ... missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HZ3: bond: CZ3 HZ3 bond distance = 0.930 HZ3: angle: HZ3 CZ3 CH2 = 119.450 HZ3: angle: CE3 CZ3 HZ3 = 119.450 Building: HZ3 ... missing HZ2: bond: CZ2 HZ2 bond distance = 0.930 HZ2: angle: CH2 CZ2 HZ2 = 121.250 HZ2: angle: CE2 CZ2 HZ2 = 121.250 Building: HZ2 ... missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB CG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Still missing: TRP ['H'] Build 9 from 10 % = 90.0 ('TRP', ['H']) trp.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 24 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 24 Number of chains: 1 Number of residues, atoms: 1, 24 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.13, per 1000 atoms: 5.42 Number of scatterers: 24 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 2 7.00 C 11 6.00 H 9 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.86 - 1.00: 8 1.00 - 1.14: 1 1.14 - 1.27: 2 1.27 - 1.41: 4 1.41 - 1.55: 10 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA TRP 1 " - " N TRP 1 " 1.458 1.507 -0.049 2.77e+03 6.78e+00 " CE3 TRP 1 " - " CD2 TRP 1 " 1.398 1.433 -0.035 3.91e+03 4.74e+00 " CA TRP 1 " - "HA TRP 1 " 0.980 1.020 -0.040 2.50e+03 4.09e+00 " CZ2 TRP 1 " - " CH2 TRP 1 " 1.368 1.403 -0.035 2.77e+03 3.34e+00 " CZ2 TRP 1 " - " CE2 TRP 1 " 1.394 1.427 -0.033 2.27e+03 2.47e+00 ... (remaining 20 not shown) Histogram of nonbonded interaction distances: 2.34 - 2.83: 18 2.83 - 3.32: 30 3.32 - 3.81: 26 3.81 - 4.30: 24 4.30 - 4.79: 31 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HH2 TRP 1 " - "HZ2 TRP 1 " 2.339 1.600 "HH2 TRP 1 " - "HZ3 TRP 1 " 2.347 1.600 "HE3 TRP 1 " - "HZ3 TRP 1 " 2.349 1.600 "HE1 TRP 1 " - "HD1 TRP 1 " 2.411 1.600 "HA TRP 1 " - "HB2 TRP 1 " 2.445 1.600 ... (remaining 124 not shown) Histogram of dihedral angle deviations from ideal: 0.23 - 6.06: 1 6.06 - 11.89: 1 11.89 - 17.72: 0 17.72 - 23.55: 0 23.55 - 29.38: 1 Dihedral angle restraints sorted by residual: " N TRP 1 " " C TRP 1 " " CA TRP 1 " " OXT TRP 1 " ideal model delta periodicty weight residual -160.00 -130.62 -29.38 2 1.11e-03 9.59e-01 " CG TRP 1 " " CB TRP 1 " " CA TRP 1 " " N TRP 1 " ideal model delta periodicty weight residual 180.00 -69.24 9.24 3 4.44e-03 3.79e-01 " CA TRP 1 " " CB TRP 1 " " CG TRP 1 " " CD1 TRP 1 " ideal model delta periodicty weight residual 90.00 90.23 -0.23 2 2.50e-03 1.27e-04 target: 38.5693 bond_residual_sum (n=25): 30.5434 nonbonded_residual_sum (n=129): 0 angle_residual_sum (n=42): 5.981 dihedral_residual_sum (n=3): 1.33836 chirality_residual_sum (n=1): 0.679262 planarity_residual_sum (n=2): 0.0272789 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 38.5693 bond_residual_sum (n=25): 30.5434 nonbonded_residual_sum (n=129): 0 angle_residual_sum (n=42): 5.981 dihedral_residual_sum (n=3): 1.33836 chirality_residual_sum (n=1): 0.679262 planarity_residual_sum (n=2): 0.0272789 norm of gradients: 676.859 Energies after minimization: target: 0.278592 bond_residual_sum (n=25): 0.00650553 nonbonded_residual_sum (n=129): 0 angle_residual_sum (n=42): 0.252833 dihedral_residual_sum (n=3): 6.02952e-13 chirality_residual_sum (n=1): 0.0192529 planarity_residual_sum (n=2): 2.27915e-15 norm of gradients: 8.61114e-06 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/thr.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 8 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 8 Number of chains: 1 Number of residues, atoms: 1, 8 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.07, per 1000 atoms: 8.75 Residue name: THR%COO THR Missing hydrogen atoms: ['HA', 'H', 'HG1', 'HG21', 'HB', 'HG23', 'HG22'] missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HG1: bond: OG1 HG1 bond distance = 0.820 HG1: angle: CB OG1 HG1 = 110.000 Building: HG1 Unknown hydrogen type: HG1 missing HG21: bond: CG2 HG21 bond distance = 0.960 HG21: angle: HG21 CG2 HG22 = 109.000 HG21: angle: HG21 CG2 HG23 = 109.000 HG21: angle: CB CG2 HG21 = 110.000 Building: HG21 ... missing HB: bond: CB HB bond distance = 0.970 HB: angle: HB CB OG1 = 109.000 HB: angle: HB CB CG2 = 108.000 HB: angle: CA CB HB = 109.000 Building: HB Building: HB Still missing: THR ['H', 'HG1'] Build 5 from 7 % = 71.4285714286 ('THR', ['H', 'HG1']) thr.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 13 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 13 Number of chains: 1 Number of residues, atoms: 1, 13 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.07, per 1000 atoms: 5.38 Number of scatterers: 13 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 3 8.00 N 1 7.00 C 4 6.00 H 5 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.96 - 1.08: 5 1.08 - 1.20: 0 1.20 - 1.32: 2 1.32 - 1.44: 1 1.44 - 1.56: 4 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CB THR 1 " - "HB THR 1 " 0.970 1.029 -0.059 2.50e+03 8.81e+00 " CA THR 1 " - " N THR 1 " 1.458 1.508 -0.050 2.77e+03 6.87e+00 " CA THR 1 " - "HA THR 1 " 0.980 1.031 -0.051 2.50e+03 6.60e+00 " C THR 1 " - " OXT THR 1 " 1.231 1.250 -0.019 2.50e+03 8.89e-01 " C THR 1 " - " O THR 1 " 1.231 1.250 -0.019 2.50e+03 8.66e-01 ... (remaining 7 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.70: 8 2.70 - 3.24: 15 3.24 - 3.78: 8 3.78 - 4.32: 4 4.32 - 4.85: 9 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HG21 THR 1 " - "HB THR 1 " 2.165 1.600 "HA THR 1 " - "HG22 THR 1 " 2.360 2.400 " OG1 THR 1 " - "HG23 THR 1 " 2.377 1.813 "HA THR 1 " - "HB THR 1 " 2.451 1.600 " O THR 1 " - "HA THR 1 " 2.459 1.813 ... (remaining 39 not shown) Histogram of dihedral angle deviations from ideal: 8.60 - 15.06: 1 15.06 - 21.53: 0 21.53 - 28.00: 0 28.00 - 34.47: 1 34.47 - 40.94: 1 Dihedral angle restraints sorted by residual: " CA THR 1 " " CB THR 1 " " CG2 THR 1 " "HG23 THR 1 " ideal model delta periodicty weight residual 60.00 100.94 -40.94 3 1.11e-03 1.86e+00 " OXT THR 1 " " C THR 1 " " CA THR 1 " " N THR 1 " ideal model delta periodicty weight residual 160.00 -49.57 29.57 2 1.11e-03 9.72e-01 " N THR 1 " " CB THR 1 " " CA THR 1 " " CG2 THR 1 " ideal model delta periodicty weight residual -180.00 68.60 -8.60 3 4.44e-03 3.28e-01 target: 41.9888 bond_residual_sum (n=12): 24.73 nonbonded_residual_sum (n=44): 0.0634987 angle_residual_sum (n=21): 13.1355 dihedral_residual_sum (n=3): 3.16212 chirality_residual_sum (n=2): 0.896754 planarity_residual_sum (n=1): 0.000866164 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 41.9888 bond_residual_sum (n=12): 24.73 nonbonded_residual_sum (n=44): 0.0634987 angle_residual_sum (n=21): 13.1355 dihedral_residual_sum (n=3): 3.16212 chirality_residual_sum (n=2): 0.896754 planarity_residual_sum (n=1): 0.000866164 norm of gradients: 845.041 Energies after minimization: target: 0.307825 bond_residual_sum (n=12): 0.00188959 nonbonded_residual_sum (n=44): 0.00310898 angle_residual_sum (n=21): 0.279099 dihedral_residual_sum (n=3): 0.000232089 chirality_residual_sum (n=2): 0.0234957 planarity_residual_sum (n=1): 3.18931e-16 norm of gradients: 1.0038e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/val.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 8 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 8 Number of chains: 1 Number of residues, atoms: 1, 8 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.07, per 1000 atoms: 8.75 Residue name: VAL%COO VAL Missing hydrogen atoms: ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HG13', 'HB', '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/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 16 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 16 Number of chains: 1 Number of residues, atoms: 1, 16 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.08, per 1000 atoms: 5.00 Number of scatterers: 16 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 2 8.00 N 1 7.00 C 5 6.00 H 8 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.96 - 1.08: 7 1.08 - 1.21: 1 1.21 - 1.33: 2 1.33 - 1.46: 0 1.46 - 1.58: 5 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA VAL 1 " - "HA VAL 1 " 0.980 1.091 -0.111 2.50e+03 3.07e+01 " CA VAL 1 " - " N VAL 1 " 1.458 1.505 -0.047 2.77e+03 6.17e+00 " CB VAL 1 " - "HB VAL 1 " 0.980 1.026 -0.046 2.50e+03 5.22e+00 " CB VAL 1 " - " CA VAL 1 " 1.540 1.581 -0.041 1.37e+03 2.30e+00 " C VAL 1 " - " O VAL 1 " 1.231 1.250 -0.019 2.50e+03 9.13e-01 ... (remaining 10 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.60: 10 2.60 - 3.15: 20 3.15 - 3.71: 24 3.71 - 4.26: 13 4.26 - 4.81: 7 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HG23 VAL 1 " - "HG13 VAL 1 " 2.050 2.400 "HG12 VAL 1 " - "HB VAL 1 " 2.164 1.600 "HG21 VAL 1 " - "HB VAL 1 " 2.186 1.600 "HG11 VAL 1 " - "HA VAL 1 " 2.372 2.400 " CG2 VAL 1 " - "HG13 VAL 1 " 2.458 1.933 ... (remaining 69 not shown) Histogram of dihedral angle deviations from ideal: 4.61 - 16.45: 2 16.45 - 28.29: 1 28.29 - 40.13: 0 40.13 - 51.97: 0 51.97 - 63.81: 1 Dihedral angle restraints sorted by residual: " CA VAL 1 " " CB VAL 1 " " CG1 VAL 1 " "HG13 VAL 1 " ideal model delta periodicty weight residual 60.00 123.81 -63.81 2 1.11e-03 4.52e+00 " OXT VAL 1 " " C VAL 1 " " CA VAL 1 " " N VAL 1 " ideal model delta periodicty weight residual 160.00 135.14 24.86 2 1.11e-03 6.87e-01 " CA VAL 1 " " CB VAL 1 " " CG2 VAL 1 " "HG23 VAL 1 " ideal model delta periodicty weight residual 60.00 -135.02 15.02 2 1.11e-03 2.51e-01 " N VAL 1 " " CB VAL 1 " " CA VAL 1 " " CG2 VAL 1 " ideal model delta periodicty weight residual -180.00 -55.39 -4.61 3 4.44e-03 9.44e-02 target: 64.4875 bond_residual_sum (n=15): 47.3506 nonbonded_residual_sum (n=74): 0.526769 angle_residual_sum (n=27): 10.9254 dihedral_residual_sum (n=4): 5.55583 chirality_residual_sum (n=2): 0.128855 planarity_residual_sum (n=1): 5.12181e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 64.4875 bond_residual_sum (n=15): 47.3506 nonbonded_residual_sum (n=74): 0.526769 angle_residual_sum (n=27): 10.9254 dihedral_residual_sum (n=4): 5.55583 chirality_residual_sum (n=2): 0.128855 planarity_residual_sum (n=1): 5.12181e-05 norm of gradients: 882.216 Energies after minimization: target: 0.396236 bond_residual_sum (n=15): 0.00109573 nonbonded_residual_sum (n=74): 0.112962 angle_residual_sum (n=27): 0.23705 dihedral_residual_sum (n=4): 0.0290596 chirality_residual_sum (n=2): 0.015864 planarity_residual_sum (n=1): 0.000204325 norm of gradients: 1.37823e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/cys.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 7 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 7 Number of chains: 1 Number of residues, atoms: 1, 7 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.06, per 1000 atoms: 8.57 Residue name: CYS%COO CYS Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HG', 'HB2'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB SG = 108.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 and HB2 Building: HB1 and HB2 missing HG: bond: HG SG bond distance = 1.340 HG: angle: CB SG HG = 109.000 Building: HG Building: HG ... Still missing: CYS ['H'] Build 4 from 5 % = 80.0 ('CYS', ['H']) cys.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 11 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 11 Number of chains: 1 Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.06, per 1000 atoms: 5.45 Number of scatterers: 11 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 1 16.00 O 2 8.00 N 1 7.00 C 3 6.00 H 4 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.02 seconds Histogram of bond lengths: 0.97 - 1.14: 3 1.14 - 1.31: 2 1.31 - 1.48: 1 1.48 - 1.65: 3 1.65 - 1.82: 1 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA CYS 1 " - "HA CYS 1 " 0.980 1.072 -0.092 2.50e+03 2.12e+01 " CA CYS 1 " - " N CYS 1 " 1.458 1.506 -0.048 2.77e+03 6.44e+00 " CB CYS 1 " - " CA CYS 1 " 1.530 1.561 -0.031 2.50e+03 2.47e+00 " C CYS 1 " - " OXT CYS 1 " 1.231 1.250 -0.019 2.50e+03 9.05e-01 " C CYS 1 " - " O CYS 1 " 1.231 1.249 -0.018 2.50e+03 8.46e-01 ... (remaining 5 not shown) Histogram of nonbonded interaction distances: 2.37 - 2.78: 6 2.78 - 3.19: 5 3.19 - 3.60: 12 3.60 - 4.01: 1 4.01 - 4.42: 5 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HA CYS 1 " - "HB1 CYS 1 " 2.369 1.600 "HA CYS 1 " - "HB2 CYS 1 " 2.402 1.600 " OXT CYS 1 " - "HA CYS 1 " 2.467 1.813 " O CYS 1 " - "HG CYS 1 " 2.593 2.720 " C CYS 1 " - "HB2 CYS 1 " 2.721 1.933 ... (remaining 24 not shown) Histogram of dihedral angle deviations from ideal: 0.69 - 12.55: 1 12.55 - 24.41: 0 24.41 - 36.27: 1 36.27 - 48.13: 0 48.13 - 59.99: 1 Dihedral angle restraints sorted by residual: " CA CYS 1 " " CB CYS 1 " " SG CYS 1 " "HG CYS 1 " ideal model delta periodicty weight residual 180.00 -0.01 -59.99 3 4.44e-03 1.60e+01 " OXT CYS 1 " " C CYS 1 " " CA CYS 1 " " N CYS 1 " ideal model delta periodicty weight residual 160.00 133.17 26.83 2 1.11e-03 8.00e-01 " N CYS 1 " " CB CYS 1 " " CA CYS 1 " " SG CYS 1 " ideal model delta periodicty weight residual -180.00 -59.31 -0.69 3 4.44e-03 2.14e-03 target: 60.0107 bond_residual_sum (n=10): 32.5394 nonbonded_residual_sum (n=29): 0.0383642 angle_residual_sum (n=16): 10.4642 dihedral_residual_sum (n=3): 16.7978 chirality_residual_sum (n=1): 0.170388 planarity_residual_sum (n=1): 0.000445961 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 60.0107 bond_residual_sum (n=10): 32.5394 nonbonded_residual_sum (n=29): 0.0383642 angle_residual_sum (n=16): 10.4642 dihedral_residual_sum (n=3): 16.7978 chirality_residual_sum (n=1): 0.170388 planarity_residual_sum (n=1): 0.000445961 norm of gradients: 705.66 Energies after minimization: target: 0.298138 bond_residual_sum (n=10): 0.00162971 nonbonded_residual_sum (n=29): 6.56399e-05 angle_residual_sum (n=16): 0.277211 dihedral_residual_sum (n=3): 1.73704e-06 chirality_residual_sum (n=1): 0.0192297 planarity_residual_sum (n=1): 2.14664e-08 norm of gradients: 1.10087e-05 @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ /net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ser.pdb Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 7 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 7 Number of chains: 1 Number of residues, atoms: 1, 7 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 7.14 Residue name: SER%COO SER Missing hydrogen atoms: ['H', 'HA', 'HB1', 'HG', 'HB2'] missing H: bond: N H bond distance = 0.860 H: angle: H N CA = 114.000 Unknown hydrogen type: H missing HA: bond: CA HA bond distance = 0.980 HA: angle: HA CA CB = 109.000 HA: angle: HA CA C = 109.000 HA: angle: N CA HA = 110.000 Building: HA missing HB1: bond: CB HB1 bond distance = 0.970 HB1: angle: HB1 CB HB2 = 110.000 HB1: angle: HB1 CB OG = 109.000 HB1: angle: CA CB HB1 = 109.000 Building: HB1 and HB2 Building: HB1 and HB2 missing HG: bond: OG HG bond distance = 0.820 HG: angle: CB OG HG = 110.000 Building: HG Building: HG ... Still missing: SER ['H'] Build 4 from 5 % = 80.0 ('SER', ['H']) ser.pdb_h Monomer Library directory: "/net/taipan/scratch1/rwgk/auto_build/sources/mon_lib" Total number of atoms: 11 Number of models: 1 Model: 0 Number of conformers: 1 Conformer: " " Number of atoms: 11 Number of chains: 1 Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 0.05, per 1000 atoms: 4.55 Number of scatterers: 11 At special positions: 0 Unit cell: (10, 10, 10, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) O 3 8.00 N 1 7.00 C 3 6.00 H 4 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Time building geometry restraints manager: 0.03 seconds Histogram of bond lengths: 0.82 - 0.96: 1 0.96 - 1.11: 3 1.11 - 1.26: 2 1.26 - 1.40: 0 1.40 - 1.55: 4 Bond restraints sorted by residual: atom i - atom j ideal model delta weight residual " CA SER 1 " - " N SER 1 " 1.458 1.504 -0.046 2.77e+03 5.86e+00 " CA SER 1 " - "HA SER 1 " 0.980 1.027 -0.047 2.50e+03 5.50e+00 " C SER 1 " - " OXT SER 1 " 1.231 1.249 -0.018 2.50e+03 8.06e-01 " C SER 1 " - " O SER 1 " 1.231 1.249 -0.018 2.50e+03 7.75e-01 " CB SER 1 " - " CA SER 1 " 1.530 1.545 -0.015 2.50e+03 5.78e-01 ... (remaining 5 not shown) Histogram of nonbonded interaction distances: 2.35 - 2.71: 11 2.71 - 3.07: 4 3.07 - 3.42: 9 3.42 - 3.78: 1 3.78 - 4.14: 4 Nonbonded interactions sorted by model distance: atom i - atom j model vdw "HA SER 1 " - "HB1 SER 1 " 2.352 1.600 " CA SER 1 " - "HG SER 1 " 2.363 1.933 "HA SER 1 " - "HB2 SER 1 " 2.400 1.600 " O SER 1 " - "HG SER 1 " 2.419 2.720 " OXT SER 1 " - "HA SER 1 " 2.458 1.813 ... (remaining 24 not shown) Histogram of dihedral angle deviations from ideal: 0.03 - 5.75: 2 5.75 - 11.46: 0 11.46 - 17.17: 0 17.17 - 22.88: 0 22.88 - 28.59: 1 Dihedral angle restraints sorted by residual: " N SER 1 " " C SER 1 " " CA SER 1 " " OXT SER 1 " ideal model delta periodicty weight residual -160.00 -131.41 -28.59 2 1.11e-03 9.08e-01 " OG SER 1 " " CB SER 1 " " CA SER 1 " " N SER 1 " ideal model delta periodicty weight residual 180.00 57.04 2.96 3 4.44e-03 3.89e-02 " CA SER 1 " " OG SER 1 " " CB SER 1 " "HG SER 1 " ideal model delta periodicty weight residual -180.00 -0.03 0.03 2 1.11e-03 1.32e-06 target: 21.3981 bond_residual_sum (n=10): 13.8342 nonbonded_residual_sum (n=29): 0.29357 angle_residual_sum (n=16): 5.87119 dihedral_residual_sum (n=3): 0.947303 chirality_residual_sum (n=1): 0.451758 planarity_residual_sum (n=1): 5.48188e-05 Time first energy calculation (mainly nonbonded setup): 0.00 Energies at start of minimization: target: 21.3981 bond_residual_sum (n=10): 13.8342 nonbonded_residual_sum (n=29): 0.29357 angle_residual_sum (n=16): 5.87119 dihedral_residual_sum (n=3): 0.947303 chirality_residual_sum (n=1): 0.451758 planarity_residual_sum (n=1): 5.48188e-05 norm of gradients: 480.26 Energies after minimization: target: 0.36904 bond_residual_sum (n=10): 0.000845077 nonbonded_residual_sum (n=29): 0.110287 angle_residual_sum (n=16): 0.235222 dihedral_residual_sum (n=3): 0.00655037 chirality_residual_sum (n=1): 0.0161358 planarity_residual_sum (n=1): 9.41617e-12 norm of gradients: 9.72471e-06 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/max_lik/tst_maxlik.py u+s,u,s: 65.47 65.31 0.16 micro-seconds/tick: 15.027 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/masks/tst_masks.py P 1 P -1 P 1 2 1 C 1 2/c 1 P 2 2 2 I m m a P 4 P 41 I 41/a c d :2 P 3 P 31 P 3 1 m R -3 c :H P 6 P 63/m m c P 2 3 I a -3 d Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4) u+s,u,s: 16.30 15.44 0.86 micro-seconds/tick: 21.371 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/max_lik/tst_max_lik.py P 1 P -1 P 1 2 1 C 1 2/c 1 P 2 2 2 I m m a P 4 P 41 I 41/a c d :2 P 3 P 31 P 3 1 m R -3 c :H P 6 P 63/m m c P 2 3 I a -3 d Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4) u+s,u,s: 62.55 61.76 0.79 micro-seconds/tick: 11.064 P 1 P -1 P 1 2 1 C 1 2/c 1 P 2 2 2 I m m a P 4 P 41 I 41/a c d :2 P 3 P 31 P 3 1 m R -3 c :H P 6 P 63/m m c P 2 3 I a -3 d Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4) u+s,u,s: 198.56 193.30 5.26 micro-seconds/tick: 32.530 OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dynamics/tst_cartesian_dynamics.py u+s,u,s: 11.49 11.30 0.19 micro-seconds/tick: 3.255 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_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: 132.49 131.00 1.49 micro-seconds/tick: 8.235 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tls_refinement_fft.py random_seed: 1155574797 |-----------------------------------------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 17.09 max = 53.74 mean = 35.10 | | Isotropic B only: min = 17.09 max = 53.74 mean = 35.10 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 17.095 - 20.759: 12 | 17.095 - 20.759: 12 | | 20.759 - 24.423: 0 | 20.759 - 24.423: 0 | | 24.423 - 28.088: 0 | 24.423 - 28.088: 0 | | 28.088 - 31.752: 0 | 28.088 - 31.752: 0 | | 31.752 - 35.416: 8 | 31.752 - 35.416: 8 | | 35.416 - 39.080: 4 | 35.416 - 39.080: 4 | | 39.080 - 42.744: 0 | 39.080 - 42.744: 0 | | 42.744 - 46.409: 0 | 42.744 - 46.409: 0 | | 46.409 - 50.073: 0 | 46.409 - 50.073: 0 | | 50.073 - 53.737: 12 | 50.073 - 53.737: 12 | |-----------------------------------------------------------------------------| |-ANSWER----------------------------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300| |L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300| |S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100| |S23= 0.2300 S31= 0.3100 S32= 0.3200 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600| |L11= 2.2200 L22= 2.4400 L33= 2.6600 L12= 2.2400 L13= 2.2600 L23= 2.4600| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.3300 T22= 0.6600 T33= 0.9900 T12= 0.3600 T13= 0.3900 T23= 0.6900| |L11= 2.3300 L22= 2.6600 L33= 2.9900 L12= 2.3600 L13= 2.3900 L23= 2.6900| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | | | all [11.8-1.50] high resolution [6.0-1.50] low resolution [11.8-6.00] | | r_work = 0.0000 r_work = 0.0000 r_work = 0.0000 | | r_free = 0.0000 r_free = 0.0000 r_free = 0.0000 | | | | scale (work) = 1.0000 scale (free) = 1.0000 ksol = 0.00 Bsol = 0.00 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | Target ls_wunit_k1: work = 0.000000E+00 free = 0.000000E+00 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Bin Resolution Compl. No. Refl. R-factors Targets | |number range work test work test work test| | 1: 11.8227 - 1.5003 1.00 909 48 0.0000 0.0000 0.0000E+00 0.0000E+00| |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 11.8227 - 1.5003 909 48 1.000 0.000 0.000 1.000 0.000 | |alpha: min = 1.0000 max = 1.0000 mean = 1.0000 | |beta: min = 0.0000 max = 0.0000 mean = 0.0000 | |figures of merit: min = 1.0000 max = 1.0000 mean = 1.0000 | |phase err.(work): min = 0.0000 max = 0.0000 mean = 0.0000 | |phase err.(test): min = 0.0000 max = 0.0000 mean = 0.0000 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | | | all [11.8-1.50] high resolution [6.0-1.50] low resolution [11.8-6.00] | | r_work = 0.4962 r_work = 0.5188 r_work = 0.1125 | | r_free = 0.3230 r_free = 0.4117 r_free = 0.0000 | | | | scale (work) = 1.0747 scale (free) = 1.0076 ksol = 0.00 Bsol = 0.00 | | | | overall anisotropic scale matrix (Cartesian basis): | | (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00) | | (B11+B22+B33)/3 = 0.00 | | | | Target ls_wunit_k1: work = 1.779740E-01 free = 4.039637E-02 | |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| | Bin Resolution Compl. No. Refl. R-factors Targets | |number range work test work test work test| | 1: 11.8227 - 1.5003 1.00 909 48 0.4962 0.3230 1.7797E-01 4.0396E-02| |-----------------------------------------------------------------------------| |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 11.8227 - 1.5003 909 48 0.425 56.704 59.733 0.996 21.246 | |alpha: min = 0.9964 max = 0.9964 mean = 0.9964 | |beta: min = 21.2463 max = 21.2463 mean = 21.2463 | |figures of merit: min = 0.0004 max = 0.9995 mean = 0.4254 | |phase err.(work): min = 0.0000 max = 89.9699 mean = 56.7043 | |phase err.(test): min = 0.0000 max = 89.7867 mean = 59.7330 | |-----------------------------------------------------------------------------| ******************************************************************************** 0.0 |-TLS refinement: start model-------------------------------------------------| | target_work(ls_wunit_k1) = 1.779740e-01 r_work = 0.4962 r_free = 0.3230 | |-----------------------------------------------------------------------------| |-TLS refinement: start model-------------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 25.00 max = 25.00 mean = 25.00 | | Isotropic B only: min = 25.00 max = 25.00 mean = 25.00 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 25.000 - 25.000: 36 | 25.000 - 25.000: 36 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | |-----------------------------------------------------------------------------| |-TLS refinement: start parameters--------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.0000 T22= 0.0000 T33= 0.0000 T12= 0.0000 T13= 0.0000 T23= 0.0000| |L11= 0.0000 L22= 0.0000 L33= 0.0000 L12= 0.0000 L13= 0.0000 L23= 0.0000| |S11= 0.0000 S22= 0.0000 S33= 0.0000 S12= 0.0000 S13= 0.0000 S21= 0.0000| |S23= 0.0000 S31= 0.0000 S32= 0.0000 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.0000 T22= 0.0000 T33= 0.0000 T12= 0.0000 T13= 0.0000 T23= 0.0000| |L11= 0.0000 L22= 0.0000 L33= 0.0000 L12= 0.0000 L13= 0.0000 L23= 0.0000| |S11= 0.0000 S22= 0.0000 S33= 0.0000 S12= 0.0000 S13= 0.0000 S21= 0.0000| |S23= 0.0000 S31= 0.0000 S32= 0.0000 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.0000 T22= 0.0000 T33= 0.0000 T12= 0.0000 T13= 0.0000 T23= 0.0000| |L11= 0.0000 L22= 0.0000 L33= 0.0000 L12= 0.0000 L13= 0.0000 L23= 0.0000| |S11= 0.0000 S22= 0.0000 S33= 0.0000 S12= 0.0000 S13= 0.0000 S21= 0.0000| |S23= 0.0000 S31= 0.0000 S32= 0.0000 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 16.85 max = 31.46 mean = 24.87 | | Isotropic B only: min = 16.85 max = 31.46 mean = 24.87 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 16.853 - 18.313: 12 | 16.853 - 18.313: 12 | | 18.313 - 19.774: 0 | 18.313 - 19.774: 0 | | 19.774 - 21.234: 0 | 19.774 - 21.234: 0 | | 21.234 - 22.695: 0 | 21.234 - 22.695: 0 | | 22.695 - 24.155: 0 | 22.695 - 24.155: 0 | | 24.155 - 25.616: 0 | 24.155 - 25.616: 0 | | 25.616 - 27.076: 12 | 25.616 - 27.076: 12 | | 27.076 - 28.537: 0 | 27.076 - 28.537: 0 | | 28.537 - 29.997: 0 | 28.537 - 29.997: 0 | | 29.997 - 31.458: 12 | 29.997 - 31.458: 12 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.0311 T22= 0.2245 T33= 0.3261 T12= 0.1288 T13= 0.1854 T23= 0.2795| |L11= 0.0010 L22= 0.0002 L33= -0.0000 L12= -0.0006 L13= -0.0001 L23= 0.0001| |S11= 0.0045 S22= -0.0010 S33= -0.0035 S12= 0.0094 S13= 0.0104 S21= 0.0030| |S23= -0.0034 S31= 0.0064 S32= 0.0018 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.1970 T22= 0.3580 T33= 0.4453 T12= 0.1513 T13= 0.1686 T23= 0.2676| |L11= 0.0010 L22= 0.0006 L33= 0.0002 L12= -0.0010 L13= 0.0002 L23= 0.0001| |S11= 0.0061 S22= -0.0005 S33= -0.0056 S12= 0.0111 S13= 0.0095 S21= -0.0022| |S23= -0.0097 S31= 0.0002 S32= 0.0053 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.2883 T22= 0.4182 T33= 0.4861 T12= 0.1331 T13= 0.1987 T23= 0.2371| |L11= 0.0010 L22= 0.0008 L33= 0.0003 L12= -0.0011 L13= 0.0003 L23= 0.0002| |S11= 0.0038 S22= -0.0039 S33= 0.0001 S12= 0.0116 S13= 0.0094 S21= -0.0043| |S23= -0.0089 S31= 0.0008 S32= 0.0038 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | target_work(ls_wunit_k1) = 1.679606e-02 r_work = 0.1329 r_free = 0.1265 | |-----------------------------------------------------------------------------| |-TLS refinement: final values------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.0311 T22= 0.2245 T33= 0.3261 T12= 0.1288 T13= 0.1854 T23= 0.2795| |L11= 0.0010 L22= 0.0002 L33= -0.0000 L12= -0.0006 L13= -0.0001 L23= 0.0001| |S11= 0.0045 S22= -0.0010 S33= -0.0035 S12= 0.0094 S13= 0.0104 S21= 0.0030| |S23= -0.0034 S31= 0.0064 S32= 0.0018 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.1970 T22= 0.3580 T33= 0.4453 T12= 0.1513 T13= 0.1686 T23= 0.2676| |L11= 0.0010 L22= 0.0006 L33= 0.0002 L12= -0.0010 L13= 0.0002 L23= 0.0001| |S11= 0.0061 S22= -0.0005 S33= -0.0056 S12= 0.0111 S13= 0.0095 S21= -0.0022| |S23= -0.0097 S31= 0.0002 S32= 0.0053 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.2883 T22= 0.4182 T33= 0.4861 T12= 0.1331 T13= 0.1987 T23= 0.2371| |L11= 0.0010 L22= 0.0008 L33= 0.0003 L12= -0.0011 L13= 0.0003 L23= 0.0002| |S11= 0.0038 S22= -0.0039 S33= 0.0001 S12= 0.0116 S13= 0.0094 S21= -0.0043| |S23= -0.0089 S31= 0.0008 S32= 0.0038 | |-----------------------------------------------------------------------------| [, , ] |-TLS refinement: start model-------------------------------------------------| | target_work(ls_wunit_k1) = 1.779740e-01 r_work = 0.4962 r_free = 0.3230 | |-----------------------------------------------------------------------------| |-TLS refinement: start model-------------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 25.00 max = 25.00 mean = 25.00 | | Isotropic B only: min = 25.00 max = 25.00 mean = 25.00 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 25.000 - 25.000: 36 | 25.000 - 25.000: 36 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | |-----------------------------------------------------------------------------| |-TLS refinement: start parameters--------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300| |L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300| |S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100| |S23= 0.2300 S31= 0.3100 S32= 0.3200 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600| |L11= 2.2200 L22= 2.4400 L33= 2.6600 L12= 2.2400 L13= 2.2600 L23= 2.4600| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.3300 T22= 0.6600 T33= 0.9900 T12= 0.3600 T13= 0.3900 T23= 0.6900| |L11= 2.3300 L22= 2.6600 L33= 2.9900 L12= 2.3600 L13= 2.3900 L23= 2.6900| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 17.09 max = 53.74 mean = 35.10 | | Isotropic B only: min = 17.09 max = 53.74 mean = 35.10 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 17.095 - 20.759: 12 | 17.095 - 20.759: 12 | | 20.759 - 24.423: 0 | 20.759 - 24.423: 0 | | 24.423 - 28.088: 0 | 24.423 - 28.088: 0 | | 28.088 - 31.752: 0 | 28.088 - 31.752: 0 | | 31.752 - 35.416: 8 | 31.752 - 35.416: 8 | | 35.416 - 39.080: 4 | 35.416 - 39.080: 4 | | 39.080 - 42.744: 0 | 39.080 - 42.744: 0 | | 42.744 - 46.409: 0 | 42.744 - 46.409: 0 | | 46.409 - 50.073: 0 | 46.409 - 50.073: 0 | | 50.073 - 53.737: 12 | 50.073 - 53.737: 12 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300| |L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300| |S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100| |S23= 0.2300 S31= 0.3100 S32= 0.3200 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600| |L11= 2.2200 L22= 2.4400 L33= 2.6600 L12= 2.2400 L13= 2.2600 L23= 2.4600| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.3300 T22= 0.6600 T33= 0.9900 T12= 0.3600 T13= 0.3900 T23= 0.6900| |L11= 2.3300 L22= 2.6600 L33= 2.9900 L12= 2.3600 L13= 2.3900 L23= 2.6900| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | target_work(ls_wunit_k1) = 2.491983e-23 r_work = 0.0000 r_free = 0.0000 | |-----------------------------------------------------------------------------| |-TLS refinement: final values------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1100 T22= 0.2200 T33= 0.3300 T12= 0.1200 T13= 0.1300 T23= 0.2300| |L11= 1.1100 L22= 1.2200 L33= 1.3300 L12= 1.1200 L13= 1.1300 L23= 1.2300| |S11= 0.1100 S22= 0.2200 S33= -0.3300 S12= 0.1200 S13= 0.1300 S21= 0.2100| |S23= 0.2300 S31= 0.3100 S32= 0.3200 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2200 T22= 0.4400 T33= 0.6600 T12= 0.2400 T13= 0.2600 T23= 0.4600| |L11= 2.2200 L22= 2.4400 L33= 2.6600 L12= 2.2400 L13= 2.2600 L23= 2.4600| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.3300 T22= 0.6600 T33= 0.9900 T12= 0.3600 T13= 0.3900 T23= 0.6900| |L11= 2.3300 L22= 2.6600 L33= 2.9900 L12= 2.3600 L13= 2.3900 L23= 2.6900| |S11= 0.2200 S22= 0.4400 S33= -0.6600 S12= 0.2400 S13= 0.2600 S21= 0.4200| |S23= 0.4600 S31= 0.6200 S32= 0.6400 | |-----------------------------------------------------------------------------| None |-TLS refinement: start model-------------------------------------------------| | target_work(ls_wunit_k1) = 1.779740e-01 r_work = 0.4962 r_free = 0.3230 | |-----------------------------------------------------------------------------| |-TLS refinement: start model-------------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 25.00 max = 25.00 mean = 25.00 | | Isotropic B only: min = 25.00 max = 25.00 mean = 25.00 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 25.000 - 25.000: 36 | 25.000 - 25.000: 36 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | | 25.000 - 25.000: 0 | 25.000 - 25.000: 0 | |-----------------------------------------------------------------------------| |-TLS refinement: start parameters--------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.3163 T22= 0.3165 T33= 0.3165 T12= 0.0002 T13= 0.0001 T23= -0.0001| |L11= 0.1641 L22= 0.5882 L33= 0.4026 L12= 0.3312 L13= -0.1806 L23= -0.4376| |S11= 0.0004 S22= -0.0008 S33= 0.0004 S12= -0.0004 S13= 0.0001 S21= -0.0005| |S23= -0.0008 S31= -0.0000 S32= 0.0014 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.3160 T22= 0.3162 T33= 0.3166 T12= 0.0006 T13= 0.0001 T23= -0.0000| |L11= 0.3048 L22= 0.5702 L33= 0.9116 L12= 0.4545 L13= -0.2788 L23= -0.4547| |S11= -0.0023 S22= -0.0007 S33= 0.0030 S12= -0.0004 S13= -0.0025 S21= -0.0022| |S23= -0.0034 S31= 0.0014 S32= 0.0003 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.3158 T22= 0.3163 T33= 0.3168 T12= 0.0008 T13= 0.0001 T23= 0.0002| |L11= 0.1960 L22= 0.6095 L33= 0.9342 L12= 0.5735 L13= -0.2105 L23= -0.3654| |S11= -0.0034 S22= -0.0005 S33= 0.0039 S12= 0.0002 S13= -0.0041 S21= -0.0021| |S23= -0.0046 S31= 0.0011 S32= -0.0013 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | iso = 0 aniso = 36 pos. def. = 36 non-pos. def. = 0 | | Total B(isotropic equivalent): min = 16.83 max = 23.20 mean = 20.22 | | Isotropic B only: min = 16.83 max = 23.20 mean = 20.22 | | - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - | | Distribution of isotropic B-factors: | | Isotropic | Total | | 16.833 - 17.470: 12 | 16.833 - 17.470: 12 | | 17.470 - 18.106: 0 | 17.470 - 18.106: 0 | | 18.106 - 18.743: 0 | 18.106 - 18.743: 0 | | 18.743 - 19.379: 0 | 18.743 - 19.379: 0 | | 19.379 - 20.016: 0 | 19.379 - 20.016: 0 | | 20.016 - 20.653: 12 | 20.016 - 20.653: 12 | | 20.653 - 21.289: 0 | 20.653 - 21.289: 0 | | 21.289 - 21.926: 0 | 21.289 - 21.926: 0 | | 21.926 - 22.563: 0 | 21.926 - 22.563: 0 | | 22.563 - 23.199: 12 | 22.563 - 23.199: 12 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1435 T22= 0.2283 T33= 0.2683 T12= 0.0993 T13= 0.0784 T23= 0.1813| |L11= 0.1641 L22= 0.5880 L33= 0.4024 L12= 0.3311 L13= -0.1808 L23= -0.4379| |S11= 0.0021 S22= -0.0024 S33= 0.0003 S12= -0.0013 S13= 0.0005 S21= 0.0051| |S23= -0.0010 S31= 0.0062 S32= 0.0002 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2060 T22= 0.2669 T33= 0.3092 T12= 0.1252 T13= 0.0629 T23= 0.1947| |L11= 0.3049 L22= 0.5700 L33= 0.9115 L12= 0.4541 L13= -0.2790 L23= -0.4550| |S11= -0.0005 S22= -0.0007 S33= 0.0012 S12= -0.0008 S13= -0.0013 S21= -0.0002| |S23= -0.0053 S31= 0.0038 S32= -0.0003 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.2511 T22= 0.2950 T33= 0.3333 T12= 0.1043 T13= 0.0623 T23= 0.1805| |L11= 0.1961 L22= 0.6094 L33= 0.9340 L12= 0.5732 L13= -0.2106 L23= -0.3656| |S11= -0.0027 S22= -0.0015 S33= 0.0042 S12= -0.0001 S13= -0.0028 S21= 0.0000| |S23= -0.0057 S31= 0.0033 S32= -0.0020 | |-----------------------------------------------------------------------------| |-TLS refinement: after macrocycle 1------------------------------------------| | target_work(ls_wunit_k1) = 3.480594e-02 r_work = 0.2159 r_free = 0.1650 | |-----------------------------------------------------------------------------| |-TLS refinement: final values------------------------------------------------| |TLS group number 1: | | Origin (x,y,z) = 5.4095 5.5841 7.5222 | |T11= 0.1435 T22= 0.2283 T33= 0.2683 T12= 0.0993 T13= 0.0784 T23= 0.1813| |L11= 0.1641 L22= 0.5880 L33= 0.4024 L12= 0.3311 L13= -0.1808 L23= -0.4379| |S11= 0.0021 S22= -0.0024 S33= 0.0003 S12= -0.0013 S13= 0.0005 S21= 0.0051| |S23= -0.0010 S31= 0.0062 S32= 0.0002 | |TLS group number 2: | | Origin (x,y,z) = 10.8834 4.8200 7.3685 | |T11= 0.2060 T22= 0.2669 T33= 0.3092 T12= 0.1252 T13= 0.0629 T23= 0.1947| |L11= 0.3049 L22= 0.5700 L33= 0.9115 L12= 0.4541 L13= -0.2790 L23= -0.4550| |S11= -0.0005 S22= -0.0007 S33= 0.0012 S12= -0.0008 S13= -0.0013 S21= -0.0002| |S23= -0.0053 S31= 0.0038 S32= -0.0003 | |TLS group number 3: | | Origin (x,y,z) = 10.4142 10.1560 8.5901 | |T11= 0.2511 T22= 0.2950 T33= 0.3333 T12= 0.1043 T13= 0.0623 T23= 0.1805| |L11= 0.1961 L22= 0.6094 L33= 0.9340 L12= 0.5732 L13= -0.2106 L23= -0.3656| |S11= -0.0027 S22= -0.0015 S33= 0.0042 S12= -0.0001 S13= -0.0028 S21= 0.0000| |S23= -0.0057 S31= 0.0033 S32= -0.0020 | |-----------------------------------------------------------------------------| u+s,u,s: 64.17 63.98 0.19 micro-seconds/tick: 17.617 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/examples/f_model_manager.py f_calc = 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 sf_algorithm = fft target_name = None 0.26601937449 0.27938088972 Bin Resolution No. Refl. R-factors number range work test work test 1: 36.8046 - 3.8248 1000 104 0.2491 0.2478 2: 3.8248 - 3.0363 937 103 0.2624 0.2948 3: 3.0363 - 2.6526 921 99 0.2694 0.2928 4: 2.6526 - 2.4101 903 101 0.2741 0.2640 5: 2.4101 - 2.2374 901 101 0.2626 0.2957 6: 2.2374 - 2.1055 905 102 0.2732 0.2987 7: 2.1055 - 2.0001 884 107 0.2941 0.2826 |-----------------------------------------------------------------------------| |R-free likelihood based estimates for figures of merit, absolute phase error,| |and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)| | | | Bin Resolution No. Refl. FOM Phase error Alpha Beta | | # range work test work test | | 1: 36.8046 - 3.8248 1000 104 0.849 19.903 18.166 0.942 5688.706 | | 2: 3.8248 - 3.0363 937 103 0.810 24.283 28.372 0.944 5238.353 | | 3: 3.0363 - 2.6526 921 99 0.823 23.959 22.661 0.951 3887.293 | | 4: 2.6526 - 2.4101 903 101 0.816 24.821 24.236 0.926 3234.655 | | 5: 2.4101 - 2.2374 901 101 0.803 25.559 29.521 0.900 2582.018 | | 6: 2.2374 - 2.1055 905 102 0.820 24.069 28.958 0.968 2206.463 | | 7: 2.1055 - 2.0001 884 107 0.803 26.258 26.036 0.991 2077.773 | |alpha: min = 0.8998 max = 0.9907 mean = 0.9457 | |beta: min = 2077.7733 max = 5688.7061 mean = 3600.5880 | |figures of merit: min = 0.0001 max = 1.0000 mean = 0.8180 | |phase err.(work): min = 0.0000 max = 89.9870 mean = 24.0520 | |phase err.(test): min = 0.0000 max = 88.4909 mean = 25.4170 | |-----------------------------------------------------------------------------| OK libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_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 = 0.076152 r_work= 0.2097 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9623 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 0.047011 r_work= 0.1868 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0016 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.35 b_sol= 65.20 target_w = 0.047005 r_work= 0.1866 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0013 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.35 b_sol= 65.20 target_w = 0.000050 r_work= 0.0044 | | B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.011 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0003 | | B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.011 | | mean alpha: 0.9996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0006 10.0006 -15.0003 -0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS min.&grid s.: u+s,u,s: 6.18 6.00 0.18 micro-seconds/tick: 7.471 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.076152 r_work= 0.2097 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9623 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.35 b_sol= 65.20 target_w = 0.047005 r_work= 0.1866 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0013 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.35 b_sol= 65.20 target_w = 0.000050 r_work= 0.0044 | | B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.011 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0003 | | B(11,22,33,12,13,23)= 5.0227 9.9880 -14.9766 -0.0000 6.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.011 | | mean alpha: 0.9996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0017 10.0019 -14.9991 -0.0000 7.0003 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.97 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0006 10.0006 -15.0003 -0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0006 10.0006 -15.0003 -0.0000 7.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0002 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS minimization: u+s,u,s: 8.97 8.78 0.19 micro-seconds/tick: 9.322 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.076152 r_work= 0.2097 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9623 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_ksolbsol: u+s,u,s: 9.85 9.66 0.19 micro-seconds/tick: 9.851 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.047067 r_work= 0.1864 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0013 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_ksolbsol: u+s,u,s: 10.73 10.54 0.19 micro-seconds/tick: 10.341 OK: LS fix_all 1: u+s,u,s: 11.00 10.80 0.20 micro-seconds/tick: 10.525 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.076152 r_work= 0.2097 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9623 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_all 2: u+s,u,s: 11.29 11.09 0.20 micro-seconds/tick: 10.689 OK: LS fix_all 3: u+s,u,s: 11.55 11.35 0.20 micro-seconds/tick: 10.857 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: LS fix_all 4: u+s,u,s: 12.95 12.75 0.20 micro-seconds/tick: 11.403 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.047067 r_work= 0.1864 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0013 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0003 10.0001 -15.0005 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_7: u+s,u,s: 13.62 13.42 0.20 micro-seconds/tick: 11.695 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.042954 r_work= 0.1808 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0008 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0002 10.0000 -15.0006 -0.0000 7.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_8: u+s,u,s: 14.26 14.06 0.20 micro-seconds/tick: 11.963 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.026255 r_work= 0.0847 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9676 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000007 r_work= 0.0011 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 5.0000 10.0000 -15.0000 0.0000 7.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_9: u+s,u,s: 15.87 15.65 0.22 micro-seconds/tick: 12.170 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.028906 r_work= 0.0895 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9634 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 0.000083 r_work= 0.0043 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_10: u+s,u,s: 16.94 16.72 0.22 micro-seconds/tick: 12.330 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.028917 r_work= 0.1189 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9693 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.26 b_sol= 15.00 target_w = 0.007145 r_work= 0.0740 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0026 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.007135 r_work= 0.0738 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0024 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.26 b_sol= 15.63 target_w = 0.000038 r_work= 0.0056 | | B(11,22,33,12,13,23)= 1.9699 3.9153 -6.0108 -0.0000 2.9851 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.042 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.075532 r_work= 0.1729 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9395 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 20.00 target_w = 0.007443 r_work= 0.0748 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0016 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 22.17 target_w = 0.007427 r_work= 0.0750 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0022 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 22.17 target_w = 0.000038 r_work= 0.0057 | | B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.085 | | mean alpha: 0.9986 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 19.01 target_w = 0.000001 r_work= 0.0010 | | B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.085 | | mean alpha: 0.9980 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 19.01 target_w = 0.000000 r_work= 0.0003 | | B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.004 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.004 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.074578 r_work= 0.1771 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9215 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.00 target_w = 0.007368 r_work= 0.0746 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0021 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 47.67 target_w = 0.007340 r_work= 0.0749 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0023 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 47.67 target_w = 0.000027 r_work= 0.0044 | | B(11,22,33,12,13,23)= 1.9912 3.9458 -6.0020 -0.0000 2.9906 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.022 | | mean alpha: 0.9996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.24 target_w = 0.000000 r_work= 0.0004 | | B(11,22,33,12,13,23)= 1.9912 3.9458 -6.0020 -0.0000 2.9906 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.022 | | mean alpha: 1.0005 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.24 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 3.9991 -6.0007 -0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 3.9991 -6.0007 -0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.80 b_sol= 45.20 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.067056 r_work= 0.1505 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9256 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 80.00 target_w = 0.007395 r_work= 0.0751 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0022 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 79.29 target_w = 0.007393 r_work= 0.0749 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0023 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 79.29 target_w = 0.000005 r_work= 0.0017 | | B(11,22,33,12,13,23)= 1.9790 3.9621 -6.0234 -0.0000 2.9969 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.027 | | mean alpha: 0.9991 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.17 target_w = 0.000000 r_work= 0.0003 | | B(11,22,33,12,13,23)= 1.9790 3.9621 -6.0234 -0.0000 2.9969 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.027 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.17 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9993 3.9985 -6.0018 -0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9993 3.9985 -6.0018 -0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.72 b_sol= 77.10 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.039174 r_work= 0.1302 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9617 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.32 b_sol= 20.00 target_w = 0.007245 r_work= 0.0744 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0025 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.32 b_sol= 20.74 target_w = 0.007233 r_work= 0.0742 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0023 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.32 b_sol= 20.74 target_w = 0.000036 r_work= 0.0055 | | B(11,22,33,12,13,23)= 1.9585 3.9033 -6.0243 -0.0000 2.9850 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.054 | | mean alpha: 0.9993 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.09 target_w = 0.000001 r_work= 0.0007 | | B(11,22,33,12,13,23)= 1.9585 3.9033 -6.0243 -0.0000 2.9850 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.054 | | mean alpha: 0.9988 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.09 target_w = 0.000000 r_work= 0.0002 | | B(11,22,33,12,13,23)= 1.9953 3.9930 -6.0056 -0.0000 2.9995 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.006 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9953 3.9930 -6.0056 -0.0000 2.9995 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.006 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9999 3.9994 -6.0012 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9999 3.9994 -6.0012 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.31 b_sol= 16.01 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 3.9999 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.070098 r_work= 0.1495 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9340 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.64 b_sol= 75.00 target_w = 0.007424 r_work= 0.0752 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0022 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 73.16 target_w = 0.007413 r_work= 0.0750 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0022 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 73.16 target_w = 0.000007 r_work= 0.0020 | | B(11,22,33,12,13,23)= 1.9693 3.9493 -6.0327 -0.0000 2.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.038 | | mean alpha: 0.9988 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.55 target_w = 0.000000 r_work= 0.0005 | | B(11,22,33,12,13,23)= 1.9693 3.9493 -6.0327 -0.0000 2.9958 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.038 | | mean alpha: 1.0009 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.55 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9992 3.9982 -6.0018 -0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.001 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9992 3.9982 -6.0018 -0.0000 3.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.001 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0003 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------| | k_sol= 0.63 b_sol= 70.45 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0001 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: closest to real: u+s,u,s: 89.44 89.16 0.28 micro-seconds/tick: 17.393 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.013796 r_work= 0.1211 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8413 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.013796 r_work= 0.1211 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8413 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.8876 7.7038 7.1928 -0.1093 0.2703 0.3535 | | trace(B) = (B11 + B22 + B33)/3 = 7.595 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.012946 r_work= 0.1161 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8242 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000018 r_work= 0.0039 | | B(11,22,33,12,13,23)= 9.5846 8.6554 5.6714 0.0000 -0.3820 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.970 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000018 r_work= 0.0039 | | B(11,22,33,12,13,23)= 9.5846 8.6554 5.6714 0.0000 -0.3820 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.970 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 -0.1109 -0.3483 -0.5996 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.013514 r_work= 0.1193 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8193 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.5519 9.0844 5.9949 0.0000 -0.3483 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.210 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010237 r_work= 0.1052 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8640 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000127 r_work= 0.0106 | | B(11,22,33,12,13,23)= 7.1492 7.2739 5.5949 0.0000 -1.0255 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.673 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000127 r_work= 0.0106 | | B(11,22,33,12,13,23)= 7.1492 7.2739 5.5949 0.0000 -1.0255 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.673 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 -1.2783 -0.3653 0.3518 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009350 r_work= 0.1007 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8691 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8469 6.8954 5.5875 0.0000 -0.3653 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.443 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.012438 r_work= 0.1155 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000020 r_work= 0.0040 | | B(11,22,33,12,13,23)= 6.9758 7.0023 8.2485 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.409 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000020 r_work= 0.0040 | | B(11,22,33,12,13,23)= 6.9758 7.0023 8.2485 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.409 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 -0.1385 -0.5272 0.6033 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.012525 r_work= 0.1158 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7988 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.3538 6.7230 8.2391 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.439 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.006040 r_work= 0.0816 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8396 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000010 r_work= 0.0031 | | B(11,22,33,12,13,23)= 5.5741 5.5431 5.1311 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.416 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000010 r_work= 0.0031 | | B(11,22,33,12,13,23)= 5.5741 5.5431 5.1311 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.416 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.3988 -0.2103 -0.3390 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.006186 r_work= 0.0827 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8382 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4620 5.5699 5.3731 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.468 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010109 r_work= 0.1046 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8055 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000031 r_work= 0.0051 | | B(11,22,33,12,13,23)= 7.1289 6.5922 6.5176 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.746 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000031 r_work= 0.0051 | | B(11,22,33,12,13,23)= 7.1289 6.5922 6.5176 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.746 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 -0.8598 0.0200 0.6227 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010344 r_work= 0.1056 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8037 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5773 6.7188 6.1764 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.824 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009562 r_work= 0.0980 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8083 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000026 r_work= 0.0048 | | B(11,22,33,12,13,23)= 8.4657 5.7984 5.4881 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.584 | | mean alpha: 1.0012 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000026 r_work= 0.0048 | | B(11,22,33,12,13,23)= 8.4657 5.7984 5.4881 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.584 | | mean alpha: 1.0012 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 -0.4486 -0.6196 0.1577 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010579 r_work= 0.1036 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7986 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.1210 5.9846 5.6871 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.931 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009107 r_work= 0.1033 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8127 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000112 r_work= 0.0105 | | B(11,22,33,12,13,23)= 6.1075 6.1075 7.7428 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.653 | | mean alpha: 0.9971 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000112 r_work= 0.0105 | | B(11,22,33,12,13,23)= 6.1075 6.1075 7.7428 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.653 | | mean alpha: 0.9971 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.1727 7.2458 7.2068 0.3352 0.5118 0.7445 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.008647 r_work= 0.1013 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8175 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.2093 6.2093 7.2068 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.542 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.016877 r_work= 0.1410 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7767 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0006 | | B(11,22,33,12,13,23)= 8.4545 8.4545 8.3400 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.416 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0006 | | B(11,22,33,12,13,23)= 8.4545 8.4545 8.3400 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.416 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5600 8.5670 8.3593 -0.1351 -0.0554 0.0333 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.017150 r_work= 0.1423 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7748 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.5635 8.5635 8.3593 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.495 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.008726 r_work= 0.1020 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8023 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000086 r_work= 0.0093 | | B(11,22,33,12,13,23)= 6.6775 6.6775 7.4541 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.936 | | mean alpha: 0.9973 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000086 r_work= 0.0093 | | B(11,22,33,12,13,23)= 6.6775 6.6775 7.4541 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.936 | | mean alpha: 0.9973 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.9267 8.5394 7.1572 -0.9879 -0.0395 1.1474 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009182 r_work= 0.1047 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7970 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2331 7.2331 7.1572 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.208 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.014291 r_work= 0.1270 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7664 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000009 r_work= 0.0030 | | B(11,22,33,12,13,23)= 8.4841 8.4841 8.0971 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.355 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000009 r_work= 0.0030 | | B(11,22,33,12,13,23)= 8.4841 8.4841 8.0971 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.355 | | mean alpha: 0.9998 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.1645 8.3733 8.0462 0.2081 -0.2029 0.4660 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.013789 r_work= 0.1246 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7703 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2689 8.2689 8.0462 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.195 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.005417 r_work= 0.0814 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8553 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000001 r_work= 0.0009 | | B(11,22,33,12,13,23)= 5.1653 5.1653 5.1653 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.165 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000001 r_work= 0.0009 | | B(11,22,33,12,13,23)= 5.1653 5.1653 5.1653 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.165 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.2701 5.2409 5.9655 0.0543 -0.1968 -0.3110 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.006089 r_work= 0.0866 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8470 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4922 5.4922 5.4922 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.492 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.013699 r_work= 0.1293 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7834 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000014 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.0887 8.0887 8.0887 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.089 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000014 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.0887 8.0887 8.0887 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.089 | | mean alpha: 1.0007 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.9523 8.1336 9.5178 -0.0406 0.3017 -0.6763 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.016250 r_work= 0.1422 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7654 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8679 8.8679 8.8679 0.0000 -0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.868 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.011457 r_work= 0.1170 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8094 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000169 r_work= 0.0126 | | B(11,22,33,12,13,23)= 6.9874 6.9874 6.9874 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.987 | | mean alpha: 0.9978 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000169 r_work= 0.0126 | | B(11,22,33,12,13,23)= 6.9874 6.9874 6.9874 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.987 | | mean alpha: 0.9978 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.5330 8.3048 7.9826 -0.9643 -1.1388 -0.7708 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.014344 r_work= 0.1318 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7893 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.9402 7.9402 7.9402 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.940 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.013957 r_work= 0.1191 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7587 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.013957 r_work= 0.1191 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7587 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.2343 8.8299 7.0174 -0.8081 -1.5322 -1.4553 | | trace(B) = (B11 + B22 + B33)/3 = 8.027 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.006746 r_work= 0.0859 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8202 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000016 r_work= 0.0039 | | B(11,22,33,12,13,23)= 6.1458 6.2690 5.1110 0.0000 -0.2329 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.842 | | mean alpha: 0.9996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000016 r_work= 0.0039 | | B(11,22,33,12,13,23)= 6.1458 6.2690 5.1110 0.0000 -0.2329 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.842 | | mean alpha: 0.9996 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 -0.4919 -0.0477 0.1139 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.006572 r_work= 0.0846 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8223 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 0.0000 -0.0477 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0569 6.1086 5.1268 -0.0000 -0.0477 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.764 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.008106 r_work= 0.0959 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8122 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0006 | | B(11,22,33,12,13,23)= 6.3164 5.8219 6.2481 0.0000 0.0750 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.129 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0006 | | B(11,22,33,12,13,23)= 6.3164 5.8219 6.2481 0.0000 0.0750 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.129 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 -0.0485 0.0967 -0.0741 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.008160 r_work= 0.0962 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8116 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.3042 5.8650 6.2902 0.0000 0.0967 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.153 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.011805 r_work= 0.1271 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7735 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000058 r_work= 0.0079 | | B(11,22,33,12,13,23)= 8.6139 8.6819 6.4112 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.902 | | mean alpha: 1.0006 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000058 r_work= 0.0079 | | B(11,22,33,12,13,23)= 8.6139 8.6819 6.4112 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.902 | | mean alpha: 1.0006 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.8687 -1.0731 -0.4080 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.012323 r_work= 0.1307 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7679 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8145 8.6359 6.8993 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.117 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.008852 r_work= 0.1076 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8005 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000022 r_work= 0.0050 | | B(11,22,33,12,13,23)= 5.2979 6.5849 8.2008 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.695 | | mean alpha: 0.9985 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000022 r_work= 0.0050 | | B(11,22,33,12,13,23)= 5.2979 6.5849 8.2008 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.695 | | mean alpha: 0.9985 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.2289 0.2566 0.7610 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.007755 r_work= 0.0995 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8128 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.0790 6.0597 7.6333 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.257 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.015933 r_work= 0.1318 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7467 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000014 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.9958 8.4030 9.3134 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.904 | | mean alpha: 0.9989 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000014 r_work= 0.0036 | | B(11,22,33,12,13,23)= 8.9958 8.4030 9.3134 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.904 | | mean alpha: 0.9989 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.1639 0.1234 0.5310 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.015015 r_work= 0.1272 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7539 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.8352 8.0349 9.0082 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.626 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009963 r_work= 0.1050 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7884 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000026 r_work= 0.0046 | | B(11,22,33,12,13,23)= 5.9067 6.2200 8.6700 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.932 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000026 r_work= 0.0046 | | B(11,22,33,12,13,23)= 5.9067 6.2200 8.6700 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.932 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 -0.5259 0.1813 0.6015 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009533 r_work= 0.1029 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7913 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.1226 6.0781 8.2641 0.0000 -0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.822 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009387 r_work= 0.0992 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8170 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000041 r_work= 0.0063 | | B(11,22,33,12,13,23)= 5.6597 5.6597 7.2900 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.203 | | mean alpha: 1.0012 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000041 r_work= 0.0063 | | B(11,22,33,12,13,23)= 5.6597 5.6597 7.2900 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.203 | | mean alpha: 1.0012 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.9391 7.6049 7.1274 -1.4817 0.4860 -0.2503 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010866 r_work= 0.1104 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7985 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.7720 6.7720 7.1274 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.890 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.015043 r_work= 0.1365 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7599 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000009 r_work= 0.0029 | | B(11,22,33,12,13,23)= 8.4648 8.4648 8.5600 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.497 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000009 r_work= 0.0029 | | B(11,22,33,12,13,23)= 8.4648 8.4648 8.5600 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.497 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4788 8.4142 8.7917 0.2418 0.0353 -0.8204 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.015253 r_work= 0.1375 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7584 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4465 8.4465 8.7917 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.562 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010939 r_work= 0.1192 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7783 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000078 r_work= 0.0089 | | B(11,22,33,12,13,23)= 8.1105 8.1105 6.6422 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.621 | | mean alpha: 0.9982 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000078 r_work= 0.0089 | | B(11,22,33,12,13,23)= 8.1105 8.1105 6.6422 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.621 | | mean alpha: 0.9982 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.4034 9.0210 6.6581 1.0701 0.0484 0.0416 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.009414 r_work= 0.1092 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7935 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 -0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2122 7.2122 6.6581 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.028 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010449 r_work= 0.1072 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7938 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000115 r_work= 0.0113 | | B(11,22,33,12,13,23)= 5.9974 5.9974 8.8175 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.937 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000115 r_work= 0.0113 | | B(11,22,33,12,13,23)= 5.9974 5.9974 8.8175 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.937 | | mean alpha: 0.9994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.8529 7.6654 8.8904 -1.3320 -0.7881 -0.1526 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.012448 r_work= 0.1194 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7723 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 7.2592 7.2592 8.8904 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 7.803 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010826 r_work= 0.1128 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7988 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0004 | | B(11,22,33,12,13,23)= 6.9484 6.9484 6.9484 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.948 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0004 | | B(11,22,33,12,13,23)= 6.9484 6.9484 6.9484 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.948 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9244 6.9246 6.9212 -0.1257 0.1063 0.0601 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.010754 r_work= 0.1124 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7994 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.9234 6.9234 6.9234 -0.0000 -0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 6.923 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.006565 r_work= 0.0900 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8334 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000001 r_work= 0.0010 | | B(11,22,33,12,13,23)= 5.4785 5.4785 5.4785 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.479 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000001 r_work= 0.0010 | | B(11,22,33,12,13,23)= 5.4785 5.4785 5.4785 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.479 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 6.0054 5.5042 5.3567 0.0212 0.0060 -0.0449 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.006895 r_work= 0.0924 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.8294 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 5.6221 5.6221 5.6221 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 5.622 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.015922 r_work= 0.1357 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7533 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000006 r_work= 0.0020 | | B(11,22,33,12,13,23)= 8.6640 8.6640 8.6640 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.664 | | mean alpha: 0.9995 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000006 r_work= 0.0020 | | B(11,22,33,12,13,23)= 8.6640 8.6640 8.6640 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.664 | | mean alpha: 0.9995 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 9.0761 8.3930 7.8696 -0.3029 0.2675 0.5716 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.015183 r_work= 0.1320 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.7589 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0000 | | B(11,22,33,12,13,23)= 8.4463 8.4463 8.4463 0.0000 0.0000 -0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 8.446 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: uaniso constr.: u+s,u,s: 295.50 294.50 1.00 micro-seconds/tick: 17.805 OK: scale_from_ls(): u+s,u,s: 295.50 294.50 1.00 micro-seconds/tick: 17.805 libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_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 = 0.076303 r_work= 0.2074 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9722 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 0.046893 r_work= 0.1829 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0113 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.34 b_sol= 62.19 target_w = 0.046887 r_work= 0.1827 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0113 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.34 b_sol= 62.19 target_w = 0.000041 r_work= 0.0032 | | B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.051 | | mean alpha: 1.0014 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000001 r_work= 0.0006 | | B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.051 | | mean alpha: 1.0014 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0002 | | B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.005 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.005 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 11: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 12: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 13: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 14: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 15: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 16: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 17: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 18: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 19: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 20: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML min.&grid s.: u+s,u,s: 13.93 13.73 0.20 micro-seconds/tick: 11.229 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.076303 r_work= 0.2074 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9722 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.34 b_sol= 62.19 target_w = 0.046887 r_work= 0.1827 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0113 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.34 b_sol= 62.19 target_w = 0.000041 r_work= 0.0032 | | B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.051 | | mean alpha: 1.0014 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000001 r_work= 0.0006 | | B(11,22,33,12,13,23)= 4.0551 5.0355 -8.9365 -0.0000 12.0047 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.051 | | mean alpha: 1.0014 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0002 | | B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.005 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0054 5.0065 -8.9955 -0.0000 12.0008 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.005 | | mean alpha: 0.9999 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 54.85 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0016 5.0022 -8.9993 -0.0000 12.0004 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.002 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML minimization: u+s,u,s: 16.49 16.28 0.21 micro-seconds/tick: 11.971 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.076303 r_work= 0.2074 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9722 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_ksolbsol: u+s,u,s: 19.49 19.26 0.23 micro-seconds/tick: 12.921 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.046935 r_work= 0.1827 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0111 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_ksolbsol: u+s,u,s: 22.48 22.25 0.23 micro-seconds/tick: 13.714 OK: ML fix_all 1: u+s,u,s: 22.77 22.53 0.24 micro-seconds/tick: 13.811 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.076303 r_work= 0.2074 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9722 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_all 2: u+s,u,s: 23.09 22.85 0.24 micro-seconds/tick: 13.889 OK: ML fix_all 3: u+s,u,s: 23.37 23.13 0.24 micro-seconds/tick: 13.978 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0003 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: ML fix_all 4: u+s,u,s: 25.35 25.11 0.24 micro-seconds/tick: 14.235 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.046935 r_work= 0.1827 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0111 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0005 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_7: u+s,u,s: 28.35 28.10 0.25 micro-seconds/tick: 14.830 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.042917 r_work= 0.1773 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0108 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0002 5.0001 -9.0006 -0.0000 12.0002 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_8: u+s,u,s: 29.08 28.82 0.26 micro-seconds/tick: 14.963 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.026148 r_work= 0.0844 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9668 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000007 r_work= 0.0011 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9997 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 4.0000 5.0000 -9.0000 0.0000 12.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_9: u+s,u,s: 31.54 31.28 0.26 micro-seconds/tick: 14.933 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.028906 r_work= 0.0895 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9634 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.35 b_sol= 65.00 target_w = 0.000083 r_work= 0.0043 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0002 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.33 b_sol= 55.00 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: exercise_10: u+s,u,s: 33.45 33.18 0.27 micro-seconds/tick: 14.942 |-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------| | k_sol= 0.00 b_sol= 0.00 target_w = 0.075532 r_work= 0.1729 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 0.9395 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------| | k_sol= 0.50 b_sol= 25.00 target_w = 0.007489 r_work= 0.0760 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0032 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 22.17 target_w = 0.007427 r_work= 0.0750 | | B(11,22,33,12,13,23)= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = 0.000 | | mean alpha: 1.0022 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 22.17 target_w = 0.000038 r_work= 0.0057 | | B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.085 | | mean alpha: 0.9986 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 19.01 target_w = 0.000001 r_work= 0.0010 | | B(11,22,33,12,13,23)= 1.9311 3.8678 -6.0539 -0.0000 2.9818 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.085 | | mean alpha: 0.9980 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 19.01 target_w = 0.000000 r_work= 0.0003 | | B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.004 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 1.9969 3.9938 -6.0036 -0.0000 2.9994 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.004 | | mean alpha: 1.0001 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0002 3.9997 -6.0008 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| |-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------| | k_sol= 0.48 b_sol= 18.90 target_w = 0.000000 r_work= 0.0001 | | B(11,22,33,12,13,23)= 2.0004 4.0000 -6.0007 -0.0000 3.0001 0.0000 | | trace(B) = (B11 + B22 + B33)/3 = -0.000 | | mean alpha: 1.0000 number of alpha <= 0.0: 0 | |-----------------------------------------------------------------------------| OK: closest to real: u+s,u,s: 41.89 41.58 0.31 micro-seconds/tick: 15.657 OK: scale_from_ml(): u+s,u,s: 41.89 41.58 0.31 micro-seconds/tick: 15.657 endif endif libtbx.show_date_and_time -v Date 2006-07-05 Time 23:35:50 PDT -0700 Seconds since the Epoch 1152167750.63