!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ag__MO_111986436268_002 Supported species : Ag random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 327.458160729 Forces: 1 -1.08762055e+01 -1.91884538e+01 -2.07234069e+01 2 -8.36412637e+00 1.24025332e+01 -1.91703919e+01 3 1.27801817e+01 -3.39011078e+01 -1.40473180e+01 4 -2.51206049e+01 1.28300022e+01 1.13578241e+00 5 -2.69571552e+00 -3.16043329e+01 -1.03976816e+01 6 2.00701413e+01 1.14781091e+01 -2.17660880e+01 7 1.90941357e+01 -5.44521653e+01 -3.71337603e+01 8 -2.69187090e+01 -2.05613729e+01 -3.18947202e+00 9 -2.03833121e+01 -1.47886203e+01 -3.48680187e+01 10 -8.32927213e+00 3.82498981e+01 -3.96834254e+01 11 -7.55280424e+00 -2.60125604e+01 5.94633821e+00 12 -2.46793481e+01 3.30050866e+01 4.35189585e+00 13 -1.05893830e+01 -2.63410506e+01 -7.80873953e+01 14 1.91419842e+01 2.28261427e+01 -1.58775657e+01 15 7.23720025e+01 -9.41817265e+00 1.58412020e+01 16 9.77124646e+00 6.12058152e+01 2.44186225e+01 17 -3.72824253e+01 -2.38346681e+01 -5.31921463e+00 18 2.07340859e+01 2.69151381e+01 1.64860130e+01 19 9.18070109e+00 -2.81838968e+01 1.61281578e+01 20 -1.52848536e+01 1.68162525e+01 1.85028854e+01 21 -2.28538655e+01 -2.51108305e+01 1.50661363e+01 22 4.19831366e+01 4.16825946e+01 2.85454674e+01 23 1.14429145e+01 -6.64511552e+00 2.34284305e+01 24 5.40086128e+00 1.22518963e+01 1.27372647e+01 25 -2.87974966e+01 -1.13389766e+01 1.76436020e+01 26 -1.16319439e+01 4.19614591e+01 -1.68784258e+01 27 1.75012107e+01 -5.81046272e+01 2.50277404e+01 28 -5.05611050e+01 4.15822272e+01 1.22092041e+01 29 -1.51494199e+01 -2.36612229e+01 1.75568608e+01 30 2.12112224e+01 3.13300735e+01 -2.15608721e+00 31 2.98823911e+01 -2.18118467e+01 3.02399960e+01 32 1.65043753e+01 3.04217924e+01 3.40326519e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 481.038739636 Forces: 1 5.39389012e+01 -3.98022353e+01 1.19865210e+01 2 -5.28161278e+01 1.42206089e+01 6.21744952e+01 3 1.07687224e+01 -1.86564720e+00 -1.07868718e+01 4 1.69038937e+01 2.49546829e+01 -1.27716699e+01 5 7.57119274e+00 -8.71598038e+00 -3.03390341e-01 6 -5.73731828e+01 6.69846876e+01 6.99122402e+01 7 -5.60450406e+00 -4.88740193e+01 -3.64184738e+01 8 -2.73783305e+01 -2.13062021e+01 -3.57174898e+00 9 -3.44509719e+01 -4.08577537e+01 2.57952600e+01 10 -1.87618314e+01 2.02536949e+01 -1.57881585e+01 11 -8.60783270e+00 -2.55982817e+01 5.74547601e+00 12 5.48259285e+00 1.27022740e+01 1.64260530e+01 13 -7.79939972e+00 -3.08559413e+01 -6.05993472e+01 14 -1.56439867e+01 9.92393217e+00 -2.54250464e+01 15 5.37301518e+01 -9.03112927e+00 1.49272967e+01 16 1.29481183e+01 4.14192309e+01 2.62987359e+01 17 1.19940989e+01 -3.69816313e+01 -3.86824908e+00 18 2.29284981e+01 2.60995980e+01 1.66554680e+01 19 9.46908811e+00 3.70685466e+00 9.85692417e+00 20 6.72168666e+01 6.69109823e+01 -1.08596400e+01 21 -2.38196655e+01 -2.84825068e+00 1.62906780e+01 22 -8.36311003e+00 6.34762879e+01 3.71768482e+01 23 -6.54821797e+01 -6.72861175e+01 -7.59447355e+01 24 5.18979952e+01 1.99812656e+01 -6.87674016e+01 25 -1.05401078e+01 -1.66511768e+01 1.72021629e+01 26 -8.67399513e+00 1.05576089e+01 -2.11048507e+01 27 3.88213252e+01 -6.05441282e+01 -2.24408805e+01 28 -5.08470012e+01 4.40420025e+01 -1.35930790e+01 29 -1.41504088e+01 -2.30275064e+01 1.85335861e+01 30 1.87407370e-02 1.20593801e+01 3.36335423e+00 31 2.08082599e+01 -2.47968381e+01 2.14762615e+01 32 2.58141901e+01 2.17497478e+01 8.42218219e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==16458== Memcheck, a memory error detector ==16458== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==16458== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==16458== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_002 ==16458== ==16458== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==16458== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==16458== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==16458== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==16458== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==16458== by 0x4010732: call_init (dl-init.c:72) ==16458== by 0x4010732: _dl_init (dl-init.c:119) ==16458== by 0x40151FE: dl_open_worker (dl-open.c:522) ==16458== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==16458== by 0x40147C9: _dl_open (dl-open.c:605) ==16458== by 0x544CF95: dlopen_doit (dlopen.c:66) ==16458== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==16458== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==16458== by 0x544D734: _dlerror_run (dlerror.c:162) ==16458== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==16458== ==16458== ==16458== HEAP SUMMARY: ==16458== in use at exit: 4,816,072 bytes in 3,908 blocks ==16458== total heap usage: 127,027 allocs, 123,119 frees, 59,398,751 bytes allocated ==16458== ==16458== LEAK SUMMARY: ==16458== definitely lost: 0 bytes in 0 blocks ==16458== indirectly lost: 0 bytes in 0 blocks ==16458== possibly lost: 182,191 bytes in 111 blocks ==16458== still reachable: 4,633,881 bytes in 3,797 blocks ==16458== suppressed: 0 bytes in 0 blocks ==16458== Rerun with --leak-check=full to see details of leaked memory ==16458== ==16458== For counts of detected and suppressed errors, rerun with: -v ==16458== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2508 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.