!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1067.55927636 Forces: 1 -4.87396096e+01 -7.30632593e+01 -8.18774656e+01 2 -6.43728990e+01 8.53354175e+01 -9.82419891e+01 3 2.36250441e+00 -1.22718989e+02 -1.29942427e+01 4 -7.00085552e+01 2.14170361e+01 2.34296526e+01 5 9.48489028e+01 -1.50369791e+02 -5.48416920e+01 6 3.31489461e+01 2.13077255e+01 -6.30038635e+01 7 1.01238438e+02 -2.31704434e+02 -1.92945619e+02 8 -6.55756938e+01 -9.85747231e+01 -9.36516684e+01 9 -9.63925821e+01 -1.15170283e+02 -1.94425330e+02 10 -4.49237859e+01 2.54018498e+02 -2.11464727e+02 11 -9.92982255e+01 -1.47788966e+02 7.63613400e+01 12 -1.49091363e+02 1.78412881e+02 6.98867794e+01 13 1.12674926e+02 -1.42599297e+02 -3.42762123e+02 14 5.91593615e+01 7.25156094e+01 -6.40759330e+01 15 2.96458715e+02 -4.84455627e+01 -3.52565614e+01 16 8.13451688e+01 3.21966427e+02 1.04660425e+02 17 -1.22270700e+02 -5.53179143e+01 -2.84946794e+01 18 -9.39992255e+01 6.66932685e+01 7.79321495e+01 19 4.68061556e+01 -9.83681863e+01 7.93666624e+01 20 -4.61641547e+01 6.82554164e+01 5.77054558e+01 21 -8.72833568e+01 -1.40801142e+02 8.71139509e+01 22 1.96692009e+02 1.56318693e+02 1.51920400e+02 23 3.97226266e+01 -2.25344461e+01 7.23777332e+01 24 2.64673712e+01 5.91233357e+00 6.60749710e+01 25 -1.42364196e+02 -4.40524557e+01 1.06705583e+02 26 -7.38368097e+01 2.09181085e+02 -7.86078036e+01 27 1.73246561e+01 -2.36434460e+02 1.12103104e+02 28 -1.89383773e+02 1.49386655e+02 5.18731626e+01 29 -5.09669846e+01 -9.02401622e+01 1.06971073e+02 30 1.00331578e+02 1.47675233e+02 1.34963995e+01 31 1.54701774e+02 -9.02005141e+01 1.28498549e+02 32 8.13887810e+01 1.49988307e+02 1.66166307e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2258.86461696 Forces: 1 1.75487675e+02 -1.01939215e+02 4.03010046e+01 2 -1.81348487e+02 9.26995021e+01 1.47497726e+02 3 -4.46423394e+00 3.21171634e+01 1.40808006e+01 4 1.46200363e+02 9.89529115e+01 -2.18712780e+01 5 1.87867691e+02 -5.25435514e+00 -1.61532885e+01 6 -2.13054618e+02 2.19247259e+02 5.22004159e+01 7 -3.73399724e+01 -2.24314608e+02 -1.91741968e+02 8 -7.31031735e+01 -9.60519746e+01 -8.73058278e+01 9 -1.63684478e+02 -2.59670122e+02 5.97672846e+01 10 -1.11294460e+02 1.22524806e+02 -9.28414904e+01 11 -9.29750119e+01 -1.51300597e+02 8.25600719e+01 12 2.08703878e+01 7.90216361e+01 1.85130081e+02 13 1.25871505e+02 -1.74522171e+02 -2.40116529e+02 14 -1.79960697e+02 3.97758037e+01 -1.15857782e+02 15 1.96002755e+02 -6.35120111e+01 -3.15148978e+01 16 1.07240648e+02 2.21132958e+02 1.29217919e+02 17 1.11566814e+02 -1.17565878e+02 -6.84060153e+01 18 -9.15003488e+01 7.49046843e+01 6.84585269e+01 19 5.30242070e+01 3.33880810e+01 4.69966312e+01 20 1.43966969e+02 2.52415606e+02 -8.14018605e+01 21 -1.03122098e+02 -3.58223073e+01 8.12039940e+01 22 -2.27721149e+01 2.75492941e+02 1.94455965e+02 23 -1.93289684e+02 -1.89473809e+02 -5.20847706e+01 24 1.66810881e+02 6.42642831e+01 -1.76812943e+02 25 -5.41877354e+01 -8.12082728e+01 1.18297879e+02 26 -5.97528638e+01 5.36088113e+01 -1.11802350e+02 27 1.10701476e+02 -2.70200574e+02 -1.16128651e+02 28 -1.98717290e+02 1.51448720e+02 -7.67218028e+01 29 -5.34276253e+01 -9.62991313e+01 1.04287016e+02 30 1.74520876e+01 5.03185194e+01 2.36541157e+01 31 1.19122477e+02 -1.16415571e+02 1.02977480e+02 32 1.51808954e+02 1.22236911e+02 2.96745440e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==12368== Memcheck, a memory error detector ==12368== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==12368== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==12368== Command: python runner2.py EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 ==12368== ==12368== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==12368== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==12368== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12368== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12368== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12368== by 0x4010732: call_init (dl-init.c:72) ==12368== by 0x4010732: _dl_init (dl-init.c:119) ==12368== by 0x40151FE: dl_open_worker (dl-open.c:522) ==12368== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12368== by 0x40147C9: _dl_open (dl-open.c:605) ==12368== by 0x544CF95: dlopen_doit (dlopen.c:66) ==12368== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12368== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==12368== by 0x544D734: _dlerror_run (dlerror.c:162) ==12368== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==12368== Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 ==12368== ==12368== HEAP SUMMARY: ==12368== in use at exit: 4,435,998 bytes in 3,891 blocks ==12368== total heap usage: 112,687 allocs, 108,796 frees, 57,640,946 bytes allocated ==12368== ==12368== LEAK SUMMARY: ==12368== definitely lost: 0 bytes in 0 blocks ==12368== indirectly lost: 0 bytes in 0 blocks ==12368== possibly lost: 182,191 bytes in 111 blocks ==12368== still reachable: 4,253,807 bytes in 3,780 blocks ==12368== suppressed: 0 bytes in 0 blocks ==12368== Rerun with --leak-check=full to see details of leaked memory ==12368== ==12368== For counts of detected and suppressed errors, rerun with: -v ==12368== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2503 from 172) ================================================================================ 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.