!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mo__MO_424746498193_002 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 507.658783371 Forces: 1 -2.55227589e+01 -3.58620698e+01 -4.05992774e+01 2 -3.02578199e+01 3.99377611e+01 -4.99577495e+01 3 1.68711768e+01 -6.02212860e+01 -8.66331632e+00 4 -4.68184730e+01 2.08274094e+01 9.47510254e-01 5 4.43227045e+01 -7.24900756e+01 -2.70501121e+01 6 1.76336436e+01 1.26494976e+01 -3.13481484e+01 7 4.88992101e+01 -1.13471962e+02 -9.30846113e+01 8 -6.58877384e+01 -5.93531586e+01 -2.91221484e+01 9 -4.89987849e+01 -5.47910268e+01 -9.63226029e+01 10 -2.17414630e+01 1.24797291e+02 -1.03414332e+02 11 -6.35203097e+01 -7.52212915e+01 5.26511640e+01 12 -7.14935019e+01 7.56618507e+01 4.50314008e+01 13 7.89072157e+01 -6.92131306e+01 -1.55663805e+02 14 2.47734901e+01 2.04188394e+01 -2.10966649e+01 15 1.46589741e+02 -2.64970555e+01 -6.81154901e+01 16 3.88201457e+01 1.59699657e+02 3.97368371e+01 17 -8.91923531e+01 -5.62081142e+01 -1.20339334e+01 18 5.36270298e+01 5.89547162e+01 1.48595859e+01 19 2.39007332e+01 -6.14344294e+01 4.68656807e+01 20 -3.63397232e+01 3.56829190e+01 4.62155290e+01 21 -5.83100481e+01 -6.34558306e+01 2.39955299e+01 22 9.96443890e+01 6.70009067e+01 7.80945199e+01 23 3.16290571e+01 -1.84168884e+01 3.70764247e+01 24 -1.54269445e-01 3.28952622e+01 3.16560594e+01 25 -7.84874864e+01 -1.77900844e+01 -8.04232573e-01 26 -3.20109000e+01 1.09389115e+02 -4.14787654e+01 27 2.43053407e+01 -1.24233826e+02 7.22439321e+01 28 -9.53537879e+01 8.19213439e+01 3.84451827e+01 29 -6.41540381e+01 -6.57115809e+01 7.58254186e+01 30 6.22019345e+01 1.02817281e+02 2.69453516e+01 31 7.43858238e+01 -4.31267061e+01 6.62113515e+01 32 4.17318201e+01 7.48446647e+01 8.19537119e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1105.05226323 Forces: 1 8.47915725e+01 -4.90743801e+01 2.03989384e+01 2 -7.77724175e+01 6.90781785e+01 4.75117020e+01 3 1.28637082e+01 1.83806062e+01 5.47672271e+00 4 5.96002188e+01 6.32027330e+01 -2.41881370e+01 5 8.56598034e+01 -1.06355955e+01 1.07588037e+01 6 -9.01864382e+01 1.12210082e+02 3.31477917e+01 7 -2.25916069e+01 -1.06012443e+02 -9.42214404e+01 8 -7.00982670e+01 -5.81760411e+01 -2.61257429e+01 9 -8.17083559e+01 -1.29025086e+02 3.02261044e+01 10 -5.34793183e+01 5.96664045e+01 -4.27831650e+01 11 -6.04561356e+01 -7.77710860e+01 5.56968005e+01 12 6.81044412e+00 2.30317046e+01 9.88140868e+01 13 8.44652997e+01 -9.41917976e+01 -1.09815655e+02 14 -8.99099674e+01 1.56272482e+00 -4.32923079e+01 15 1.01446329e+02 -3.06544076e+01 -6.60988725e+01 16 5.23916213e+01 1.07155828e+02 5.30878809e+01 17 2.81564355e+01 -8.70181710e+01 -2.95583349e+01 18 6.39200038e+01 6.57287673e+01 1.20443765e+01 19 2.40544597e+01 5.84039064e+00 2.82742839e+01 20 5.54638312e+01 1.25190573e+02 -2.28469273e+01 21 -6.51506203e+01 -1.07128772e+01 2.08045747e+01 22 -1.49833093e+01 1.26607998e+02 9.97871134e+01 23 -7.78528767e+01 -1.01409676e+02 -2.50592823e+01 24 4.26125755e+01 6.49720243e+01 -8.51473548e+01 25 -2.65608680e+01 -3.87140843e+01 3.49360765e+00 26 -2.45758352e+01 3.04421907e+01 -5.81028079e+01 27 7.22084835e+01 -1.44433402e+02 -4.24586185e+01 28 -1.00747016e+02 8.05795087e+01 -2.68333135e+01 29 -6.48508476e+01 -6.95039459e+01 7.56451536e+01 30 1.69666394e+01 5.27455711e+01 3.33459718e+01 31 5.17180310e+01 -5.69823328e+01 5.52167259e+01 32 7.77944236e+01 5.79200402e+01 1.28013209e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==11969== Memcheck, a memory error detector ==11969== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==11969== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==11969== Command: python runner2.py EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 ==11969== ==11969== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==11969== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==11969== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==11969== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==11969== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==11969== by 0x4010732: call_init (dl-init.c:72) ==11969== by 0x4010732: _dl_init (dl-init.c:119) ==11969== by 0x40151FE: dl_open_worker (dl-open.c:522) ==11969== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==11969== by 0x40147C9: _dl_open (dl-open.c:605) ==11969== by 0x544CF95: dlopen_doit (dlopen.c:66) ==11969== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==11969== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==11969== by 0x544D734: _dlerror_run (dlerror.c:162) ==11969== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==11969== Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 ==11969== ==11969== HEAP SUMMARY: ==11969== in use at exit: 4,435,764 bytes in 3,891 blocks ==11969== total heap usage: 112,671 allocs, 108,780 frees, 57,635,908 bytes allocated ==11969== ==11969== LEAK SUMMARY: ==11969== definitely lost: 0 bytes in 0 blocks ==11969== indirectly lost: 0 bytes in 0 blocks ==11969== possibly lost: 182,191 bytes in 111 blocks ==11969== still reachable: 4,253,573 bytes in 3,780 blocks ==11969== suppressed: 0 bytes in 0 blocks ==11969== Rerun with --leak-check=full to see details of leaked memory ==11969== ==11969== For counts of detected and suppressed errors, rerun with: -v ==11969== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2505 from 170) ================================================================================ 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.