!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 Supported species : Ag Ni 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 = 319.1915383308275 Forces: 1 -1.06034880e+01 -2.25865063e+01 -2.30158064e+01 2 -2.61710804e+01 3.95260205e+01 -2.96790162e+01 3 3.63760908e+00 -2.98586000e+01 -4.10446679e+00 4 -2.05200375e+01 1.60419225e+01 8.07834182e+00 5 3.61662831e+01 -5.44569089e+01 -8.57779250e+00 6 1.05719475e+01 3.78978790e+00 -1.67254593e+01 7 1.48852257e+01 -7.86460436e+01 -7.41859474e+01 8 -2.04969784e+01 -1.34048951e+01 -2.59318228e+00 9 -2.47313097e+01 -4.09854772e+01 -6.46099834e+01 10 -5.05273220e+00 5.26140825e+01 -5.56895243e+01 11 -1.63218217e+01 -3.71391413e+01 3.16070133e+01 12 -3.73286115e+01 4.91804482e+01 3.80446108e+01 13 -1.34098676e+01 -4.27371832e+01 -1.08388635e+02 14 2.48968798e+01 3.78514347e+01 -3.48134765e+01 15 8.93236652e+01 -5.02870074e+01 2.22623615e+01 16 -7.36566258e+00 8.49849315e+01 3.76905153e+01 17 -4.28821706e+01 -2.82176267e+01 -9.48326575e+00 18 2.31009824e+01 3.22937851e+01 5.98091879e+00 19 1.24458642e+01 -2.95726741e+01 2.18129005e+01 20 -1.70850450e+01 1.78782911e+01 2.27548889e+01 21 -3.03238864e+01 -2.89521195e+01 1.44869762e+01 22 5.20138851e+01 6.28952225e+01 5.75059083e+01 23 1.64478371e+01 -8.28785875e+00 1.71053272e+01 24 -4.69824198e-01 1.52439100e+01 1.67206241e+01 25 -3.09677956e+01 -7.56304004e+00 -5.67598406e+00 26 -1.66199533e+01 4.95499996e+01 -2.34182555e+01 27 3.85841210e+01 -8.70392302e+01 3.32487930e+01 28 -7.42926159e+01 6.53891881e+01 1.52524794e+01 29 -1.81432034e+01 -3.14328943e+01 1.69742431e+01 30 2.92725355e+01 4.86003057e+01 2.99915061e+01 31 3.89069632e+01 -2.13377755e+01 3.18385582e+01 32 2.25322850e+01 3.66656526e+01 3.96048284e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 319.1915383308275 Forces: 1 -1.06034880e+01 -2.25865063e+01 -2.30158064e+01 2 -2.61710804e+01 3.95260205e+01 -2.96790162e+01 3 3.63760908e+00 -2.98586000e+01 -4.10446679e+00 4 -2.05200375e+01 1.60419225e+01 8.07834182e+00 5 3.61662831e+01 -5.44569089e+01 -8.57779250e+00 6 1.05719475e+01 3.78978790e+00 -1.67254593e+01 7 1.48852257e+01 -7.86460436e+01 -7.41859474e+01 8 -2.04969784e+01 -1.34048951e+01 -2.59318228e+00 9 -2.47313097e+01 -4.09854772e+01 -6.46099834e+01 10 -5.05273220e+00 5.26140825e+01 -5.56895243e+01 11 -1.63218217e+01 -3.71391413e+01 3.16070133e+01 12 -3.73286115e+01 4.91804482e+01 3.80446108e+01 13 -1.34098676e+01 -4.27371832e+01 -1.08388635e+02 14 2.48968798e+01 3.78514347e+01 -3.48134765e+01 15 8.93236652e+01 -5.02870074e+01 2.22623615e+01 16 -7.36566258e+00 8.49849315e+01 3.76905153e+01 17 -4.28821706e+01 -2.82176267e+01 -9.48326575e+00 18 2.31009824e+01 3.22937851e+01 5.98091879e+00 19 1.24458642e+01 -2.95726741e+01 2.18129005e+01 20 -1.70850450e+01 1.78782911e+01 2.27548889e+01 21 -3.03238864e+01 -2.89521195e+01 1.44869762e+01 22 5.20138851e+01 6.28952225e+01 5.75059083e+01 23 1.64478371e+01 -8.28785875e+00 1.71053272e+01 24 -4.69824198e-01 1.52439100e+01 1.67206241e+01 25 -3.09677956e+01 -7.56304004e+00 -5.67598406e+00 26 -1.66199533e+01 4.95499996e+01 -2.34182555e+01 27 3.85841210e+01 -8.70392302e+01 3.32487930e+01 28 -7.42926159e+01 6.53891881e+01 1.52524794e+01 29 -1.81432034e+01 -3.14328943e+01 1.69742431e+01 30 2.92725355e+01 4.86003057e+01 2.99915061e+01 31 3.89069632e+01 -2.13377755e+01 3.18385582e+01 32 2.25322850e+01 3.66656526e+01 3.96048284e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.604802784758654 Forces: 1 -3.03524561e+00 1.93993584e-01 -3.90884213e+00 2 -4.56458611e+01 -1.55743744e+01 -3.81838166e+01 3 -8.91704939e+00 -1.23799847e+01 3.54479708e+00 4 -3.57665504e+01 2.07043464e+00 -3.09943583e+01 5 -1.60057586e+01 -7.31986982e+00 -2.40666440e+01 6 6.31186881e+00 -2.00654301e+01 -2.01278324e+01 7 1.86795086e+01 -3.52817498e+00 1.86533691e+01 8 4.01194722e+01 -6.69187384e+00 2.62315518e+01 9 -7.28609515e+00 -5.01924549e+00 -8.60484537e+00 10 -1.62175431e+01 5.36678575e+01 -3.34743898e+01 11 -9.63541983e+00 -3.39009178e+01 2.64693830e+00 12 -1.77028055e+01 9.87454552e+00 8.45003508e+00 13 4.39031489e+01 2.56971459e+00 -2.15474166e+01 14 -2.55866856e-01 2.96885782e-01 1.56900788e-01 15 -8.41983007e-01 2.61369201e+01 1.41440498e+01 16 5.25988735e+01 1.22095171e+01 -2.93526605e+01 17 -1.09669908e+01 -3.09145208e+01 -4.89964791e+00 18 3.56534952e+01 -2.26589102e+01 2.92504811e+01 19 -8.86428777e+00 3.21669353e+00 3.64626987e+01 20 -3.83519040e+00 6.33800950e+00 8.79094836e+00 21 2.24116026e+01 -4.64531155e+00 -2.41003742e+01 22 1.81699332e+01 -1.12228126e+01 5.15121007e+00 23 -1.15586341e+00 8.21113721e-01 -1.01330915e+00 24 8.23563788e+00 -1.98853505e+01 1.77721239e+01 25 -2.56689588e+01 2.45794529e+01 8.72078656e+00 26 -3.77471156e+01 1.44354590e+01 4.91878437e+01 27 -3.38533608e+01 -1.39192677e+01 3.24824135e+00 28 -4.05409835e-02 9.20476599e-01 2.88311095e-01 29 7.41344004e+00 2.46095174e+01 2.22210071e+00 30 2.12645858e+00 1.07275814e+01 -1.75726778e+01 31 1.73765662e+01 -1.71308347e+01 1.83485640e+01 32 1.04424815e+01 3.21887063e+01 4.57586302e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.604802784758654 Forces: 1 -3.03524561e+00 1.93993584e-01 -3.90884213e+00 2 -4.56458611e+01 -1.55743744e+01 -3.81838166e+01 3 -8.91704939e+00 -1.23799847e+01 3.54479708e+00 4 -3.57665504e+01 2.07043464e+00 -3.09943583e+01 5 -1.60057586e+01 -7.31986982e+00 -2.40666440e+01 6 6.31186881e+00 -2.00654301e+01 -2.01278324e+01 7 1.86795086e+01 -3.52817498e+00 1.86533691e+01 8 4.01194722e+01 -6.69187384e+00 2.62315518e+01 9 -7.28609515e+00 -5.01924549e+00 -8.60484537e+00 10 -1.62175431e+01 5.36678575e+01 -3.34743898e+01 11 -9.63541983e+00 -3.39009178e+01 2.64693830e+00 12 -1.77028055e+01 9.87454552e+00 8.45003508e+00 13 4.39031489e+01 2.56971459e+00 -2.15474166e+01 14 -2.55866856e-01 2.96885782e-01 1.56900788e-01 15 -8.41983007e-01 2.61369201e+01 1.41440498e+01 16 5.25988735e+01 1.22095171e+01 -2.93526605e+01 17 -1.09669908e+01 -3.09145208e+01 -4.89964791e+00 18 3.56534952e+01 -2.26589102e+01 2.92504811e+01 19 -8.86428777e+00 3.21669353e+00 3.64626987e+01 20 -3.83519040e+00 6.33800950e+00 8.79094836e+00 21 2.24116026e+01 -4.64531155e+00 -2.41003742e+01 22 1.81699332e+01 -1.12228126e+01 5.15121007e+00 23 -1.15586341e+00 8.21113721e-01 -1.01330915e+00 24 8.23563788e+00 -1.98853505e+01 1.77721239e+01 25 -2.56689588e+01 2.45794529e+01 8.72078656e+00 26 -3.77471156e+01 1.44354590e+01 4.91878437e+01 27 -3.38533608e+01 -1.39192677e+01 3.24824135e+00 28 -4.05409835e-02 9.20476599e-01 2.88311095e-01 29 7.41344004e+00 2.46095174e+01 2.22210071e+00 30 2.12645858e+00 1.07275814e+01 -1.75726778e+01 31 1.73765662e+01 -1.71308347e+01 1.83485640e+01 32 1.04424815e+01 3.21887063e+01 4.57586302e+00 MIXED STRUCTURE (pbc=False)-- Species = Ag Ni (Configuration in file "config-F-AgNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 254.6110723172039 Forces: 1 -1.35971255e+01 -9.47673517e+00 -1.13857352e+01 2 -1.47033346e+01 9.82524170e+00 -6.43047719e+01 3 -3.26462862e+01 -7.61957816e+01 1.64799755e+01 4 -5.97171844e+01 -3.75201761e+01 -5.58886922e+01 5 3.14327796e+01 -3.75127059e+01 -3.73546779e+01 6 5.13984738e+00 -3.23908188e+01 -7.37927043e+01 7 1.92065065e+01 -3.83738481e+01 1.38752856e+01 8 2.98989471e+01 3.77084059e+01 3.84816179e+00 9 -1.06374751e+02 -2.37225448e+01 -1.16995375e+02 10 3.70727445e+01 5.84132900e+01 -6.42543355e+01 11 1.16109155e+02 -3.11610432e+00 9.46848432e+01 12 -7.55120178e+01 5.39399262e+01 4.67334842e+01 13 1.41012827e+01 -8.76403336e+00 -3.21772011e+01 14 1.04228012e+01 1.01957130e+01 -8.40208257e+00 15 2.90344102e+01 5.36305883e+01 4.46867655e+01 16 1.25080800e+01 2.15775817e+01 1.08016475e+01 17 -2.65164820e+01 -5.21295561e+01 2.24926304e+01 18 1.95760778e+01 2.15303467e+01 3.04420247e+01 19 1.19935726e+00 -1.31455291e+01 1.54075944e+01 20 -1.35165662e+01 1.09970197e+01 7.65678569e+00 21 1.62185535e+01 -5.21953519e+01 -1.18171805e+01 22 7.38166338e+01 -4.08024651e+01 9.86951799e-02 23 2.51400836e+01 -2.13598651e+01 1.27920537e+01 24 -1.99329834e+01 1.05191844e+01 6.44345756e+01 25 -4.12629875e+01 4.30380849e+01 4.85383914e+01 26 -8.16593398e+00 5.56606583e+00 1.60868781e+01 27 3.05550935e+01 -1.50247257e+01 2.11779283e+01 28 -2.33034789e+01 3.28741546e+01 1.17799094e+01 29 -6.03667255e+01 7.76324421e+01 -2.48511355e+01 30 9.35648441e+00 6.83439470e+00 -5.38972637e+00 31 1.96906308e+01 4.57576893e+00 1.82050059e+01 32 -4.86361174e+00 2.87203230e+00 6.39098220e+00 MIXED STRUCTURE (pbc=True)-- Species = Ag Ni (Configuration in file "config-T-AgNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 395.31204534938263 Forces: 1 -2.30857358e+01 -1.57202095e+01 7.51220121e+00 2 -1.19285778e+01 1.70492586e+01 -5.33021105e+01 3 -3.73607578e+01 -6.07332444e+01 1.74307296e+01 4 -1.60861768e+01 -3.96172402e+01 -4.83332476e+01 5 3.03937744e+01 -3.90812171e+01 -2.61647722e+01 6 -3.73485259e+00 -2.40168204e+01 -6.26145784e+01 7 -8.15550048e+00 -4.08452927e+01 1.37835671e+01 8 3.23211035e+01 3.86299724e+01 4.13469868e+00 9 -8.65058711e+01 -1.80555930e+01 -1.33142274e+02 10 4.20501851e+01 4.43264049e+01 -6.66837511e+01 11 1.21947592e+02 -3.30618037e-01 9.54493831e+01 12 -4.21104878e+01 5.35528940e+01 6.00355496e+01 13 1.40837681e+01 -5.92625493e+00 -2.85690902e+01 14 -1.15704204e+01 5.60215490e+00 -3.18392882e+01 15 -2.40717566e+01 5.87138217e+01 4.30376627e+01 16 1.82065232e+01 4.01468901e+00 1.14369258e+01 17 -2.04961851e+01 -4.98748954e+01 3.07906151e+01 18 2.00064694e+01 2.07887918e+01 3.42032184e+01 19 5.13224477e+00 -2.07767859e+01 -9.50651708e+00 20 -8.70340457e+00 2.61797615e+01 -1.44416250e+01 21 1.76426779e+01 -3.39257443e+01 -1.52662664e+01 22 6.02505241e+01 -4.16806146e+01 8.52658658e+00 23 2.79366051e+01 -3.07596981e+01 -5.57788928e+00 24 -1.99352618e+01 1.12961267e+01 5.17317987e+01 25 -2.72100601e+01 4.68150008e+01 5.64735660e+01 26 -9.80950299e+00 -6.89951584e+00 2.01087379e+01 27 2.93963115e+01 -1.18516445e+01 1.97821915e+01 28 -1.54237204e+01 3.86123612e+01 1.32810512e+01 29 -6.08462037e+01 8.22117707e+01 -2.35565815e+01 30 1.34877506e+00 5.89286346e+00 -2.57045905e-01 31 1.06412626e+01 4.04261286e+00 2.02479665e+01 32 -4.32334061e+00 -1.76330955e+01 1.12885873e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23288== Memcheck, a memory error detector ==23288== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==23288== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==23288== Command: python runner2.py EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 ==23288== ==24430== Warning: invalid file descriptor 4096 in syscall close() ==24430== Warning: invalid file descriptor 4097 in syscall close() ==24430== Warning: invalid file descriptor 4098 in syscall close() ==24430== Warning: invalid file descriptor 4099 in syscall close() ==24430== Use --log-fd= to select an alternative log fd. ==24430== Warning: invalid file descriptor 4100 in syscall close() ==24430== Warning: invalid file descriptor 4101 in syscall close() ==23288== ==23288== HEAP SUMMARY: ==23288== in use at exit: 2,203,207 bytes in 1,644 blocks ==23288== total heap usage: 87,851 allocs, 86,207 frees, 172,849,196 bytes allocated ==23288== ==23288== LEAK SUMMARY: ==23288== definitely lost: 0 bytes in 0 blocks ==23288== indirectly lost: 0 bytes in 0 blocks ==23288== possibly lost: 198,622 bytes in 101 blocks ==23288== still reachable: 2,004,553 bytes in 1,542 blocks ==23288== suppressed: 32 bytes in 1 blocks ==23288== Rerun with --leak-check=full to see details of leaked memory ==23288== ==23288== For lists of detected and suppressed errors, rerun with: -s ==23288== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9052 from 583) ================================================================================ 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.