!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 Supported species : Al Ni 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 = 505.314207896 Forces: 1 -3.31421682e+01 -3.54724657e+01 -5.36731144e+01 2 -3.24666322e+01 4.81096680e+01 -3.33012925e+01 3 1.15367070e+01 -2.74584498e+01 3.76927191e+01 4 -2.14499969e+01 2.96124485e+01 2.21807500e+01 5 1.42602418e+01 -7.58865262e+01 -2.12024760e+01 6 4.63639180e+01 2.38992359e+01 -4.55953524e+01 7 1.94522016e+01 -1.46729454e+02 -1.28566621e+02 8 -8.31533009e+01 -8.09060778e+01 2.24258824e+01 9 -1.07377002e+01 -7.07941426e+01 -7.46183711e+01 10 -1.93361004e+01 5.34359361e+01 -7.70355475e+01 11 2.39880389e+01 -5.68124767e+01 -7.84692088e+01 12 -5.06930183e+01 7.45545396e+01 5.64443802e+01 13 -6.62135868e+01 -3.12837417e+01 -2.01865126e+02 14 3.00435725e+01 3.55437157e+01 -1.92858514e+01 15 1.94337796e+02 1.43088831e+01 7.13317426e+01 16 3.92385771e+01 1.27791539e+02 6.42694867e+01 17 -5.46853035e+01 -4.00745682e+01 -3.15526781e+01 18 2.14876632e+01 3.67798082e+01 -3.64486387e+01 19 2.53802663e+01 -5.93774506e+01 4.52282362e+01 20 -3.03508605e+01 3.17440099e+01 3.87061101e+01 21 -5.60253070e+01 -4.93454767e+01 2.15262187e+01 22 8.48028581e+01 1.23126605e+02 1.19785010e+02 23 1.85649386e+01 -7.50121852e+00 2.46062260e+01 24 1.47519460e+01 2.32257178e+01 3.87816483e+01 25 -1.17255302e+02 -4.41077081e+00 5.76337631e+01 26 -2.94681596e+01 9.23860357e+01 -3.20318757e+01 27 8.17599106e+01 -1.71623951e+02 4.79333861e+01 28 -1.45614695e+02 1.27399096e+02 1.92862016e+01 29 -1.32944760e+01 -5.44652801e+01 3.03488249e+01 30 3.03792771e+01 5.07383304e+01 -7.44705636e+00 31 6.69889396e+01 -4.29426725e+01 5.74077629e+01 32 4.05497542e+01 6.24291535e+01 6.55048608e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 634.664486965 Forces: 1 9.04497020e+01 -6.27834179e+01 6.77335058e+00 2 -6.28559516e+01 5.12215780e+01 4.03543798e+01 3 5.10689907e+00 4.06247104e+01 6.78284653e+01 4 5.83430753e+01 5.00136526e+01 -1.88336394e+01 5 3.68299582e+01 -2.51045661e+01 -1.50221302e+01 6 -9.36937000e+01 1.43054315e+02 4.23184826e+01 7 -1.84833195e+01 -1.44525435e+02 -1.30494034e+02 8 -8.33284290e+01 -8.18303867e+01 2.12515718e+01 9 -6.66851283e+01 -1.38025050e+02 8.62406292e+01 10 -4.23046623e+01 -6.20626253e+00 -5.62245606e+01 11 2.31505369e+01 -5.56353325e+01 -7.88079680e+01 12 5.83355515e+01 2.15100316e+01 1.34759505e+02 13 -6.34631419e+01 -4.11892124e+01 -1.77553805e+02 14 -1.02587150e+02 1.94606569e+01 -7.13941043e+01 15 1.70848909e+02 2.05310437e+01 7.10683553e+01 16 4.59473463e+01 1.00638149e+02 7.05603288e+01 17 6.16884599e+01 -8.94556786e+01 -3.47266469e+01 18 2.18065530e+01 3.53877728e+01 -3.57417703e+01 19 2.76373880e+01 -3.63371132e-01 4.59969637e+01 20 3.75841433e+01 1.01351804e+02 -1.31489151e+01 21 -5.81519445e+01 -1.83245882e+01 2.36339147e+01 22 -2.75316421e+01 1.87597439e+02 1.42203030e+02 23 -5.70358946e+01 -1.09064190e+02 -7.31290044e+01 24 5.09820491e+01 3.04989946e+01 -2.94534753e+01 25 -9.06890301e+01 -1.53784175e+01 5.71350820e+01 26 -2.56259144e+01 4.58832525e+01 -5.35471576e+01 27 1.50603167e+02 -1.73436626e+02 -6.71997808e+01 28 -1.49535324e+02 1.45229530e+02 -4.57123654e+01 29 -1.22232503e+01 -5.30278214e+01 3.11548034e+01 30 1.11082960e+00 1.78388285e+01 -8.92955463e+00 31 5.68155113e+01 -4.79444483e+01 4.74345012e+01 32 5.69544026e+01 5.14530462e+01 2.12055491e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -58.5014935562 Forces: 1 -4.73151693e+00 -2.22960024e+00 -3.77602622e+00 2 -1.09923441e+01 2.17488893e+00 -4.69759059e+00 3 -6.68453719e+00 -2.53957582e+01 -1.67767833e+01 4 -5.06818405e+00 -6.58968138e+00 -7.85981192e+00 5 4.59020128e+00 -1.04797661e+01 2.47015923e-01 6 2.35749243e+00 3.28601635e+00 2.84170530e-01 7 -7.40494605e-01 8.29297521e-01 -1.31419880e-01 8 2.32357711e+01 5.24008640e+00 -1.40921827e+01 9 -5.16008886e+00 -5.34086366e+00 -1.00334169e+00 10 1.23053777e-01 7.09828298e+00 -5.38551575e+00 11 4.17932243e+00 -7.79830165e+00 -5.59070413e+00 12 -1.69033798e+01 9.39618964e+00 -5.09371254e+00 13 8.24759931e+00 4.02860321e+00 -3.19287282e+00 14 4.61063576e-01 -2.45252317e-01 3.31290493e-01 15 -5.19121818e-01 6.10184623e+00 -1.20364117e+01 16 1.43796668e+01 2.49868510e+00 -5.42987085e+00 17 -1.75683506e+01 -5.97548354e+00 -1.61793001e+01 18 -1.10962616e+01 1.93073409e+01 3.65385887e+01 19 1.74632310e+01 -1.34314583e+00 1.73972444e+01 20 -2.76949823e+00 3.73655977e+00 5.05485786e+00 21 7.08753708e+00 -4.91183988e+00 1.99213509e+00 22 7.85668802e-01 -1.00532087e+01 7.59416969e+00 23 -1.38761786e-01 3.53811037e-01 -8.50874434e-01 24 3.86044280e+00 -8.08822206e+00 3.32698658e+00 25 -2.27490796e+00 2.61251718e+00 3.79828371e+00 26 -3.30239254e+00 1.03886688e+01 1.63349656e+01 27 -2.98589919e+01 -2.65992361e+00 2.56424375e+01 28 3.21658526e-03 3.94653373e+00 3.46788149e+00 29 2.84064361e+01 -6.39359483e-01 -2.73708543e+01 30 2.92852163e-01 2.33239255e+00 7.21282884e-01 31 7.62820026e-01 2.08594163e+00 8.01694172e-01 32 1.57245677e+00 6.33274456e+00 5.93426844e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23.7382378895 Forces: 1 -7.72536759e+00 -2.40299233e-01 -5.36187401e+00 2 -1.58827330e+01 1.56239422e+00 4.46844157e+00 3 -7.89271818e+00 -2.06873566e+01 -1.86153417e+01 4 4.44004984e+00 -9.23779816e+00 -1.46305608e+01 5 6.42814367e+00 -6.83937554e+00 -1.23589435e+00 6 5.41080666e+00 1.96936816e+01 3.20277382e+01 7 -2.92672202e+00 1.63307125e+00 -4.30850562e+00 8 2.33141142e+01 5.45344315e+00 -1.37406533e+01 9 2.86030027e+00 -1.69958936e+01 2.75902355e+01 10 9.36732185e-01 3.84822659e+00 -4.78140118e+00 11 4.27371168e+00 -8.26465283e+00 -5.27393281e+00 12 -1.55022818e+01 8.75665612e+00 -6.39901497e+00 13 8.09595805e+00 1.21975781e+01 1.12715458e+01 14 -3.23959398e+00 1.18188979e+01 1.21098013e+01 15 -7.80604903e+00 9.81245226e+00 -1.49693574e+01 16 1.56131292e+01 -1.91997957e+00 -3.90166927e+00 17 -1.70364296e+01 -4.43993219e+00 -1.48039748e+01 18 -1.05689113e+01 1.96004822e+01 3.57737448e+01 19 1.41409511e+01 -2.64718015e+00 1.48899180e+01 20 1.93756114e+00 4.79305341e+00 5.89582603e+00 21 1.03013757e+01 8.07924960e+00 -3.65951596e+00 22 -1.50058449e+01 -1.47162968e+01 1.05980386e+01 23 3.21647757e+00 -2.46534931e+01 -2.28399228e+01 24 5.55884013e+00 -9.80753300e+00 -1.72787827e+01 25 9.34369285e+00 7.65838087e+00 5.24372150e+00 26 -5.61680060e+00 2.27304145e+00 1.55785436e+01 27 -3.18700073e+01 -1.56109378e+00 1.89357053e+01 28 1.26864700e+01 2.62997783e+01 -2.11682701e+01 29 2.83820353e+01 -1.00492492e+00 -2.73658877e+01 30 -1.06197861e+00 -1.59648417e+00 3.53434596e+00 31 -1.67720782e+01 -1.76613521e+01 -9.25566214e+00 32 1.96716664e+00 -1.20674119e+00 1.16726154e+01 MIXED STRUCTURE (pbc=False)-- Species = Al Ni (Configuration in file "config-F-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 152.249640087 Forces: 1 -7.22509030e+00 -4.58670532e+01 -4.44519128e+01 2 -8.25556268e+00 -1.14890541e+01 -7.75260808e+00 3 -3.56910590e+01 -3.02051140e+01 4.64945051e+00 4 -5.49679488e+00 5.76673106e+01 2.74773493e+01 5 -1.94008019e+00 -8.40591420e+01 -1.09684756e+02 6 4.22510527e+00 1.54728783e+01 -8.66100370e+00 7 1.33339529e+01 -1.68690025e+01 1.36622079e+01 8 3.77333995e+01 9.24081829e+01 9.12495662e+01 9 -4.04992625e+00 -7.13030550e-01 -2.63064626e+00 10 -3.14104307e+01 4.67930874e+01 -1.44576669e+00 11 -1.32356245e+01 5.89981869e+00 1.10020209e+01 12 -1.81800336e+01 5.71696224e+00 -8.63892445e+00 13 4.50663694e+01 -3.34811060e+01 -1.96445706e+01 14 7.09696942e+00 1.30200847e+01 -1.74079525e+01 15 2.54758037e+00 -1.45471421e+01 1.28990702e+01 16 -7.33014515e+00 6.49498311e+00 -1.15159777e+01 17 -1.59042119e+00 -1.34087483e+01 1.13215011e+01 18 -9.54101504e+00 -4.09794138e+00 5.65356924e+00 19 -7.43397290e+00 -1.82465822e+00 1.05366165e+01 20 -1.04164728e+01 -3.01407289e+01 2.68032157e+01 21 9.28853844e+00 -8.81230683e+00 -1.05561039e+01 22 2.05812364e+01 -7.20687757e+00 -2.10469074e+01 23 -2.57282248e-02 -4.20556310e+00 5.97320210e+00 24 5.20407809e+01 -1.29229505e+02 1.50701720e+02 25 -2.94355154e+01 1.41376328e+01 -4.26513110e+01 26 1.27542479e+01 6.04969590e+00 8.61077726e+00 27 -1.43175648e+02 -4.59907275e+01 1.09093005e+02 28 -6.65836964e+00 1.12112297e+01 5.11834532e+00 29 1.26528755e+01 7.11570197e+01 -2.31658314e+02 30 3.27296684e+01 1.13007282e+01 -4.14338431e+00 31 1.87937153e+01 1.19763772e+01 7.82700579e+00 32 7.22474506e+01 1.12841710e+02 3.93115165e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Ni (Configuration in file "config-T-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 247.688151007 Forces: 1 5.17888854e+01 -3.24482781e+01 -7.45487410e+01 2 -4.83661812e+00 -1.80309006e+01 1.13942346e+01 3 -3.60762941e+01 -2.88785262e+01 2.63407634e+00 4 1.62822594e+01 6.16819500e+01 2.47821669e+01 5 5.03697297e+00 -7.54177589e+01 -1.00208341e+02 6 -1.11254967e+01 2.14464540e+01 -1.31666295e+01 7 -4.12186704e+01 -1.34145706e+01 3.65363350e+01 8 3.77792430e+01 9.12921413e+01 9.03624269e+01 9 3.12972853e+01 -2.58660981e+01 -9.92569362e-01 10 -5.98201144e+01 5.23030971e+01 5.28922136e+01 11 -1.25297762e+01 5.99713738e+00 1.06441744e+01 12 2.46577875e+01 2.22011562e+00 1.27885863e+01 13 6.48146493e+01 -4.66668078e+01 5.80992154e+01 14 -3.39701025e+01 2.34358995e+01 -2.74969661e+01 15 -2.76963320e+01 -3.39947041e+01 1.07864046e+01 16 -5.75523160e+00 2.17865742e+00 -1.41976523e+01 17 5.38480940e+00 -1.34320121e+01 1.21315544e+01 18 -9.66961839e+00 -1.52187445e+00 6.31869386e+00 19 -1.36841998e+01 4.56107517e+00 5.92035721e+00 20 2.04980524e+01 -3.02034577e+01 3.97346603e+01 21 9.11219794e+00 -2.12977324e+00 -7.79546154e+00 22 -3.10528584e+01 -1.02138467e+01 -3.08009545e+01 23 -1.33030027e+00 -7.79753635e-01 2.02552472e+00 24 5.69484171e+01 -1.40970453e+02 1.29063749e+02 25 -1.51573138e+01 2.02915978e+01 -4.57224945e+01 26 1.45262345e+01 1.33699146e+00 8.44162373e+00 27 -1.63090977e+02 -4.56383591e+01 5.18497723e+01 28 -6.04351989e+00 1.07835864e+01 3.80746628e+00 29 1.25210750e+01 7.16970561e+01 -2.31280561e+02 30 2.33885980e+01 8.47513865e+00 1.00708539e+00 31 3.29920593e+00 1.61666159e+01 6.69279772e+00 32 9.57217508e+01 1.25739660e+02 -3.17027473e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==4721== Memcheck, a memory error detector ==4721== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==4721== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==4721== Command: python runner2.py EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 ==4721== ==4721== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==4721== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==4721== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==4721== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==4721== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==4721== by 0x4010732: call_init (dl-init.c:72) ==4721== by 0x4010732: _dl_init (dl-init.c:119) ==4721== by 0x40151FE: dl_open_worker (dl-open.c:522) ==4721== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==4721== by 0x40147C9: _dl_open (dl-open.c:605) ==4721== by 0x544CF95: dlopen_doit (dlopen.c:66) ==4721== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==4721== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==4721== by 0x544D734: _dlerror_run (dlerror.c:162) ==4721== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==4721== ==4721== ==4721== HEAP SUMMARY: ==4721== in use at exit: 39,077,373 bytes in 4,274 blocks ==4721== total heap usage: 193,586 allocs, 189,312 frees, 112,470,254 bytes allocated ==4721== ==4721== LEAK SUMMARY: ==4721== definitely lost: 0 bytes in 0 blocks ==4721== indirectly lost: 0 bytes in 0 blocks ==4721== possibly lost: 182,735 bytes in 112 blocks ==4721== still reachable: 38,894,638 bytes in 4,162 blocks ==4721== suppressed: 0 bytes in 0 blocks ==4721== Rerun with --leak-check=full to see details of leaked memory ==4721== ==4721== For counts of detected and suppressed errors, rerun with: -v ==4721== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2518 from 174) ================================================================================ 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.