!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Al__MO_140175748626_002 Supported species : Al random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 200.596660404 Forces: 1 -6.93890765e+00 -1.08087086e+01 -1.18077800e+01 2 -3.87906462e+00 4.69425739e+00 -1.27744029e+01 3 6.52730193e+00 -9.87754013e+00 -1.66166792e+00 4 -1.06340457e+01 5.85314903e+00 4.62472095e+00 5 -1.92714100e+00 -1.80881597e+01 -6.97892621e+00 6 1.21620690e+01 6.05201587e+00 -1.33159712e+01 7 1.16174399e+01 -2.80714256e+01 -1.70252971e+01 8 -1.66215614e+01 -1.07845975e+01 2.68196190e-01 9 -1.59605943e+01 -8.68928671e+00 -2.28067703e+01 10 6.06223393e-01 2.50409565e+01 -2.15519444e+01 11 -4.57028715e+00 -1.82689782e+01 1.14634328e+01 12 -1.64367954e+01 1.87992854e+01 4.07851359e+00 13 -2.52542952e+00 -1.19998111e+01 -4.17533231e+01 14 1.14210005e+01 1.31667212e+01 -9.69777340e+00 15 3.82242961e+01 -5.36470795e+00 6.33670092e+00 16 2.85764899e+00 3.35255287e+01 1.02890836e+01 17 -2.25722279e+01 -1.54822967e+01 -6.52053139e+00 18 1.29816207e+01 1.89054450e+01 -1.80071473e+01 19 6.57731313e+00 -2.59305425e+01 1.51490617e+01 20 -1.83528091e+01 9.09460700e+00 1.95181308e+01 21 -1.27317754e+01 -1.45209665e+01 6.24232173e+00 22 2.34081403e+01 1.97182130e+01 1.65908782e+01 23 6.96103699e+00 -3.54936944e+00 1.15495811e+01 24 8.74615551e+00 6.56151202e+00 1.24561481e+01 25 -1.41265275e+01 -7.32239724e+00 5.99071726e+00 26 -5.98164600e+00 2.35555898e+01 -9.24620078e+00 27 7.12328937e+00 -2.66710983e+01 1.58904461e+01 28 -2.60353848e+01 2.08453228e+01 7.61589661e+00 29 -8.99086154e+00 -1.36071164e+01 8.65812135e+00 30 1.33529325e+01 1.82206583e+01 -5.97002740e-01 31 1.69565319e+01 -1.21115186e+01 1.73675137e+01 32 8.76205875e+00 1.71152592e+01 1.96552742e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 208.327904779 Forces: 1 2.62429743e+01 -1.68346817e+01 7.13394840e+00 2 -2.25552719e+01 5.88352097e+00 2.85097587e+01 3 5.57410024e+00 9.99041827e+00 5.43141088e-01 4 1.40313510e+01 1.24506730e+01 -2.51799541e+00 5 2.19138586e+00 -5.50307251e+00 -1.05134830e-01 6 -2.54951159e+01 3.36265093e+01 1.45300229e+01 7 -3.50508153e+00 -2.33673673e+01 -1.62735172e+01 8 -1.71528417e+01 -1.12363320e+01 1.21491250e-01 9 -2.15342284e+01 -2.21294004e+01 8.89631427e+00 10 -2.64291599e+00 1.50733342e+01 -7.31643697e+00 11 -5.21851755e+00 -1.82388011e+01 1.21936750e+01 12 7.64478110e-01 6.31736988e+00 9.77524285e+00 13 -7.39431982e-01 -1.45693235e+01 -3.06763626e+01 14 -7.83535935e+00 3.35984731e+00 -1.19365774e+01 15 2.62186751e+01 -5.06561047e+00 5.88947290e+00 16 4.60430556e+00 2.08598641e+01 1.12827831e+01 17 5.63110079e+00 -1.90070679e+01 -7.37715654e+00 18 1.46282640e+01 1.86892004e+01 -1.84092966e+01 19 7.09043350e+00 -7.03608894e+00 9.62530199e+00 20 7.95396442e+00 2.90487751e+01 2.67494110e+00 21 -1.33332771e+01 -2.49801721e-01 6.92928381e+00 22 -4.55209146e+00 3.05762911e+01 2.03203608e+01 23 -2.14174194e+01 -2.64992198e+01 -2.01988491e+01 24 2.91443883e+01 1.07281003e+01 -2.77135399e+01 25 -2.40351842e+00 -1.03565457e+01 5.73236668e+00 26 -4.12431683e+00 4.72631856e+00 -1.13088374e+01 27 1.74694579e+01 -2.85086786e+01 -1.09486541e+01 28 -2.45773248e+01 1.86332843e+01 -7.23963791e+00 29 -8.32441433e+00 -1.32945303e+01 9.40689041e+00 30 3.34842893e-01 5.09418504e+00 1.74241379e+00 31 1.04746055e+01 -1.39881023e+01 1.12693198e+01 32 1.30567992e+01 1.08269325e+01 5.44526714e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18235== Memcheck, a memory error detector ==18235== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==18235== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==18235== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_002 ==18235== ==18235== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==18235== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==18235== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18235== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18235== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18235== by 0x4010732: call_init (dl-init.c:72) ==18235== by 0x4010732: _dl_init (dl-init.c:119) ==18235== by 0x40151FE: dl_open_worker (dl-open.c:522) ==18235== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18235== by 0x40147C9: _dl_open (dl-open.c:605) ==18235== by 0x544CF95: dlopen_doit (dlopen.c:66) ==18235== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18235== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==18235== by 0x544D734: _dlerror_run (dlerror.c:162) ==18235== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==18235== ==18235== ==18235== HEAP SUMMARY: ==18235== in use at exit: 4,977,246 bytes in 3,908 blocks ==18235== total heap usage: 132,333 allocs, 128,425 frees, 59,817,034 bytes allocated ==18235== ==18235== LEAK SUMMARY: ==18235== definitely lost: 0 bytes in 0 blocks ==18235== indirectly lost: 0 bytes in 0 blocks ==18235== possibly lost: 182,191 bytes in 111 blocks ==18235== still reachable: 4,795,055 bytes in 3,797 blocks ==18235== suppressed: 0 bytes in 0 blocks ==18235== Rerun with --leak-check=full to see details of leaked memory ==18235== ==18235== For counts of detected and suppressed errors, rerun with: -v ==18235== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2506 from 175) ================================================================================ 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.