!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_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 = 73.1718019861 Forces: 1 -3.89803927e+00 -8.85351561e+00 -9.46745192e+00 2 -5.77289147e+00 7.79249434e+00 -6.09927222e+00 3 6.84075402e+00 -1.50919824e+01 -8.59237907e+00 4 -7.62708082e+00 7.03401951e+00 4.44174842e+00 5 3.17885884e+00 -1.39361116e+01 -1.97629326e+00 6 6.91098575e+00 4.73680378e+00 -6.78681620e+00 7 5.74837447e+00 -2.82557352e+01 -2.55116412e+01 8 -1.42389000e+01 -1.14342553e+01 -1.14608699e+00 9 -1.19011014e+01 -8.14932487e+00 -1.85345971e+01 10 -4.04593324e+00 2.08939164e+01 -2.04881342e+01 11 -4.07042546e+00 -1.62626743e+01 1.19881940e+01 12 -1.04568929e+01 1.55484719e+01 3.09044267e+00 13 -5.59524340e+00 -1.32549716e+01 -4.14393560e+01 14 8.21289395e+00 1.05138966e+01 -6.70314923e+00 15 3.71948065e+01 -4.89888247e+00 1.12431916e+01 16 4.62983803e+00 2.95807919e+01 1.52303799e+01 17 -1.47616139e+01 -7.25092178e+00 -4.47907798e+00 18 4.82855830e+00 1.46876238e+01 7.44550393e+00 19 4.77417279e+00 -1.28213967e+01 6.57174463e+00 20 -5.33089707e+00 9.34610043e+00 6.63704492e+00 21 -1.22732647e+01 -1.10433169e+01 7.55896088e+00 22 1.91935809e+01 2.46831658e+01 1.56630113e+01 23 4.24553568e+00 -2.40571353e+00 1.05702882e+01 24 3.09157771e+00 7.30591466e+00 4.62440135e+00 25 -9.45439656e+00 -9.04927782e+00 7.07402579e+00 26 -5.97141767e+00 1.89508403e+01 -1.08261547e+01 27 1.14266257e+01 -3.32646347e+01 1.06794231e+01 28 -2.64843943e+01 2.20478824e+01 4.79153129e+00 29 -9.45343062e+00 -1.36052354e+01 6.70590043e+00 30 8.55887344e+00 1.45208713e+01 -2.05476932e+00 31 1.40429423e+01 -1.25784262e+01 1.40295148e+01 32 8.45754441e+00 1.45135832e+01 1.57598723e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47.473200801 Forces: 1 1.95233167e+01 -1.87886492e+01 4.67413400e+00 2 -3.26953393e+01 7.86639435e+00 3.75284242e+01 3 5.14064694e+00 -1.49500855e+00 -7.41859288e+00 4 1.28059025e+01 1.23440697e+01 -2.47347443e+00 5 1.02561693e+01 -1.02873275e+01 7.11094794e+00 6 -2.37031692e+01 3.43045200e+01 3.02292135e+01 7 -4.84230107e+00 -2.79051995e+01 -2.57904452e+01 8 -1.33977243e+01 -1.24348881e+01 -2.15281357e+00 9 -2.15988296e+01 -2.14887885e+01 1.29107948e+01 10 -1.01704071e+01 1.40271018e+01 -8.64677251e+00 11 -5.34661784e+00 -1.52555927e+01 1.09368355e+01 12 3.52972480e+00 7.08771993e+00 9.44301478e+00 13 -3.56767466e+00 -1.48203770e+01 -3.47735094e+01 14 -9.05219256e+00 6.94617252e+00 -1.34061923e+01 15 3.01991614e+01 -4.04126079e+00 1.00388876e+01 16 6.81359953e+00 2.43441777e+01 1.41972855e+01 17 9.78395243e+00 -1.70453367e+01 -3.10001125e+00 18 3.92091417e+00 1.31584653e+01 8.09335749e+00 19 3.05304930e+00 1.58008420e+00 4.58338176e+00 20 4.05972059e+01 3.59999647e+01 -7.82533483e+00 21 -1.19675090e+01 -2.47608381e+00 8.59816519e+00 22 -4.12509477e+00 3.59973171e+01 2.07149446e+01 23 -3.77860098e+01 -4.11417499e+01 -2.94072904e+01 24 2.93200611e+01 1.52333485e+01 -4.23629059e+01 25 -2.69704933e+00 -1.09713490e+01 7.18818667e+00 26 -5.06948763e+00 5.16166533e+00 -1.25023380e+01 27 2.28608391e+01 -3.35156980e+01 -1.28436254e+01 28 -2.83512543e+01 2.58224825e+01 -7.65116040e+00 29 -8.26732714e+00 -1.24083549e+01 7.82376998e+00 30 -1.95764217e-01 6.81922546e+00 1.17635319e+00 31 1.14842351e+01 -1.30305464e+01 1.13672143e+01 32 1.35449735e+01 1.04135013e+01 3.73955564e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17655== Memcheck, a memory error detector ==17655== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==17655== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==17655== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_002 ==17655== ==17655== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==17655== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==17655== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17655== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17655== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17655== by 0x4010732: call_init (dl-init.c:72) ==17655== by 0x4010732: _dl_init (dl-init.c:119) ==17655== by 0x40151FE: dl_open_worker (dl-open.c:522) ==17655== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17655== by 0x40147C9: _dl_open (dl-open.c:605) ==17655== by 0x544CF95: dlopen_doit (dlopen.c:66) ==17655== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17655== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==17655== by 0x544D734: _dlerror_run (dlerror.c:162) ==17655== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==17655== ==17655== ==17655== HEAP SUMMARY: ==17655== in use at exit: 4,735,604 bytes in 3,908 blocks ==17655== total heap usage: 123,782 allocs, 119,874 frees, 58,958,823 bytes allocated ==17655== ==17655== LEAK SUMMARY: ==17655== definitely lost: 0 bytes in 0 blocks ==17655== indirectly lost: 0 bytes in 0 blocks ==17655== possibly lost: 182,191 bytes in 111 blocks ==17655== still reachable: 4,553,413 bytes in 3,797 blocks ==17655== suppressed: 0 bytes in 0 blocks ==17655== Rerun with --leak-check=full to see details of leaked memory ==17655== ==17655== For counts of detected and suppressed errors, rerun with: -v ==17655== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2507 from 173) ================================================================================ 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.