!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_002 Supported species : Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -43.5521246736 Forces: 1 -2.06073417e+00 -3.48685563e+00 -4.28629637e+00 2 -1.24641113e+00 2.20157335e+00 -3.43962284e+00 3 3.31164892e+00 -4.16442420e+00 -6.17402692e-01 4 -3.46692387e+00 2.01090099e+00 1.93510712e+00 5 -2.42955105e+00 -5.62868264e+00 -3.46916050e+00 6 3.30638418e+00 3.82998615e+00 -3.54957500e+00 7 6.71851489e+00 -1.06184063e+01 -6.63103298e+00 8 -7.97922282e+00 -5.80574977e+00 -2.67017554e+00 9 -6.58964078e+00 -7.16016510e+00 -9.30085193e+00 10 5.37310062e+00 9.79237067e+00 -8.29749498e+00 11 -3.51796553e-02 -8.74056147e+00 2.07083613e+00 12 -8.51917833e+00 9.30313147e+00 2.81515894e+00 13 4.02503424e-01 -5.15074402e+00 -1.55015527e+01 14 3.09053732e+00 3.02147467e+00 -1.51017008e+00 15 1.59229434e+01 -3.12424339e+00 -4.34147433e+00 16 1.12292811e+00 1.55386990e+01 1.54599215e+00 17 -7.48727939e+00 -4.04230007e+00 -3.10245400e+00 18 2.15980754e+00 6.52663572e+00 -1.51342575e+00 19 3.33186792e+00 -6.80467139e+00 5.32132678e+00 20 -2.76566021e+00 4.94201613e+00 3.59836016e+00 21 -6.43135219e+00 -6.54515962e+00 2.45304891e+00 22 9.51605386e+00 7.74859877e+00 7.00259647e+00 23 3.03372414e+00 -1.45979082e+00 4.07492013e+00 24 -7.94041691e-01 3.17672667e+00 3.16898706e+00 25 -6.53816904e+00 -4.30643408e+00 8.23783846e+00 26 -3.54203203e+00 1.03795754e+01 -4.57597379e+00 27 1.19343698e+00 -1.32031347e+01 5.26614436e+00 28 -8.56455645e+00 6.36517921e+00 1.70846354e+00 29 -7.18480331e+00 -6.67859993e+00 6.89978743e+00 30 5.47426283e+00 1.03055859e+01 1.42718972e+00 31 7.71284910e+00 -5.66479741e+00 7.06206959e+00 32 3.96417291e+00 7.44226642e+00 8.21883657e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -31.0525662055 Forces: 1 8.20172114e+00 -6.51915881e+00 2.20553083e+00 2 1.91011229e+03 5.62337277e+02 -1.44965581e+02 3 3.56345473e+00 4.77742171e+00 1.80936685e+00 4 7.46744658e+00 5.67709138e+00 -9.37708170e-01 5 -1.91950957e+03 -5.62984970e+02 1.49377021e+02 6 1.42643069e+03 1.41299323e+03 1.37800970e+03 7 4.39730995e-01 -1.06091323e+01 -6.92694314e+00 8 -8.10867510e+00 -6.02278200e+00 -2.87454906e+00 9 5.73100927e+01 -2.33795228e+01 -1.40749743e+02 10 3.35822082e+00 1.93882961e+01 -4.20037212e+00 11 -3.48171902e+03 -1.00731708e+04 -1.06090759e+02 12 3.47916665e+03 1.00690150e+04 1.13135241e+02 13 1.12709333e+00 -6.58468452e+00 -1.22534514e+01 14 -3.99681598e+00 1.30678734e-01 -4.96436448e+00 15 1.10104446e+01 -3.17503936e+00 -4.61388928e+00 16 1.91148783e+00 1.12356785e+01 2.22391864e+00 17 4.85936247e+00 -7.49365770e+00 -3.85955054e+00 18 2.11597064e+00 6.13173634e+00 -1.35094163e+00 19 4.10127880e+00 8.23609430e-01 5.00655609e+00 20 7.75418497e+00 1.38323944e+01 -3.01311342e+00 21 -6.91999986e+00 -1.74677007e+00 2.79756050e+00 22 -1.06976944e+00 1.29835435e+01 9.32264932e+00 23 -8.38028702e+00 -1.23035324e+01 -3.40889534e+00 24 2.66638445e+00 5.47327754e+00 -7.81306608e+00 25 -1.72853952e+00 -5.52784602e+00 9.27498367e+00 26 -1.43680223e+03 -1.39542694e+03 -1.38090529e+03 27 6.74694225e+00 -1.49948734e+01 -5.47143507e+00 28 -1.15197542e+01 7.42766936e+00 -5.31190800e+00 29 -6.90896894e+00 -6.27608825e+00 7.42131503e+00 30 5.39010388e-01 5.67441504e+00 3.89163262e+00 31 -5.81959337e+01 -8.26725773e+00 1.51027650e+02 32 5.97712107e+00 6.58170353e+00 4.20843561e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27341== Memcheck, a memory error detector ==27341== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==27341== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==27341== Command: python runner2.py EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_002 ==27341== ==27341== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==27341== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==27341== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27341== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27341== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27341== by 0x4010732: call_init (dl-init.c:72) ==27341== by 0x4010732: _dl_init (dl-init.c:119) ==27341== by 0x40151FE: dl_open_worker (dl-open.c:522) ==27341== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==27341== by 0x40147C9: _dl_open (dl-open.c:605) ==27341== by 0x544CF95: dlopen_doit (dlopen.c:66) ==27341== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==27341== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==27341== by 0x544D734: _dlerror_run (dlerror.c:162) ==27341== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==27341== ==27341== ==27341== HEAP SUMMARY: ==27341== in use at exit: 7,383,773 bytes in 3,961 blocks ==27341== total heap usage: 113,335 allocs, 109,374 frees, 61,382,016 bytes allocated ==27341== ==27341== LEAK SUMMARY: ==27341== definitely lost: 0 bytes in 0 blocks ==27341== indirectly lost: 0 bytes in 0 blocks ==27341== possibly lost: 182,191 bytes in 111 blocks ==27341== still reachable: 7,201,582 bytes in 3,850 blocks ==27341== suppressed: 0 bytes in 0 blocks ==27341== Rerun with --leak-check=full to see details of leaked memory ==27341== ==27341== For counts of detected and suppressed errors, rerun with: -v ==27341== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2505 from 169) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.