!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mishin_Mehl_NiAl__MO_109933561507_004 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 = 148.690290881 Forces: 1 -5.98879899e+00 -4.55197759e+01 -4.37125049e+01 2 -8.06909512e+00 -1.18971139e+01 -7.25091591e+00 3 -1.41901495e+01 -3.25954922e+01 -1.23011426e+01 4 -2.54814960e+00 5.65022466e+01 2.58690294e+01 5 -1.17763586e+01 -8.19001539e+01 -1.00914144e+02 6 4.19323681e+00 1.54195862e+01 -8.76949675e+00 7 1.32892711e+01 -1.69264945e+01 1.36215930e+01 8 2.30828727e+01 8.38339941e+01 8.49959345e+01 9 -4.02953851e+00 -6.00349154e-01 -2.58376538e+00 10 -3.15520774e+01 4.68322315e+01 -1.53251518e+00 11 -1.33345596e+01 5.69358168e+00 1.09424648e+01 12 -1.81663965e+01 5.67493943e+00 -8.70373166e+00 13 4.51974837e+01 -3.33827377e+01 -1.97939839e+01 14 7.08546478e+00 1.29733929e+01 -1.73538052e+01 15 2.51773503e+00 -1.45109912e+01 1.28848796e+01 16 -7.30239496e+00 6.48070622e+00 -1.15160575e+01 17 -4.04124691e+00 -1.37263325e+01 1.23750658e+01 18 -1.10873463e+01 6.86596252e+00 1.60987172e+01 19 -7.47632936e+00 -1.78818674e+00 1.04739243e+01 20 -1.04097032e+01 -3.02489214e+01 2.67610410e+01 21 1.20883000e+01 -9.42949609e+00 -7.16903687e+00 22 2.05565182e+01 -7.31191380e+00 -2.09198334e+01 23 1.11586994e-01 -4.10256695e+00 5.90454022e+00 24 5.22171260e+01 -1.29363124e+02 1.50722994e+02 25 -2.96214765e+01 1.43833759e+01 -4.25202395e+01 26 1.27086101e+01 6.02250905e+00 8.59900405e+00 27 -1.43361087e+02 -4.57503892e+01 1.09191959e+02 28 -6.56353540e+00 1.09940441e+01 5.08633236e+00 29 1.28201079e+01 7.12390475e+01 -2.31472242e+02 30 3.27808529e+01 1.12524547e+01 -4.16472679e+00 31 1.86312935e+01 1.19456368e+01 7.76237735e+00 32 7.22377834e+01 1.12940330e+02 3.93882853e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Ni (Configuration in file "config-T-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 245.597028358 Forces: 1 5.32530533e+01 -3.26463179e+01 -7.42235624e+01 2 -5.08316674e+00 -1.89523754e+01 1.25930376e+01 3 -1.44585700e+01 -2.73351965e+01 -1.47977658e+01 4 1.90031926e+01 6.06889877e+01 2.34364435e+01 5 -5.10566214e+00 -7.32241580e+01 -9.17126194e+01 6 -1.10814026e+01 2.20190775e+01 -1.33407505e+01 7 -4.14061828e+01 -1.34809020e+01 3.69230085e+01 8 2.34587398e+01 8.37066814e+01 8.38959115e+01 9 3.11736137e+01 -2.62620065e+01 -5.49390327e-01 10 -5.92083509e+01 5.24067694e+01 5.29015518e+01 11 -1.27781950e+01 5.33682124e+00 1.07293445e+01 12 2.40398677e+01 1.95561175e+00 1.25595773e+01 13 6.46027249e+01 -4.59888122e+01 5.73484723e+01 14 -3.45804857e+01 2.35607064e+01 -2.78270167e+01 15 -2.78171384e+01 -3.43108811e+01 1.07420511e+01 16 -5.08148110e+00 1.36320136e+00 -1.42217760e+01 17 3.20539622e+00 -1.41450394e+01 1.37832877e+01 18 -1.07612926e+01 8.06937644e+00 1.59718892e+01 19 -1.35511668e+01 5.07819517e+00 5.52757110e+00 20 2.03170118e+01 -2.99659852e+01 3.96369195e+01 21 1.13153444e+01 -2.85268013e+00 -4.21610771e+00 22 -3.12501194e+01 -9.68621848e+00 -3.09599048e+01 23 -1.14885187e+00 -5.66135544e-01 1.90522638e+00 24 5.73964286e+01 -1.40445736e+02 1.29133763e+02 25 -1.54347936e+01 1.95370395e+01 -4.59304681e+01 26 1.39229181e+01 -8.39937968e-01 9.12062398e+00 27 -1.62410745e+02 -4.55332657e+01 5.11524422e+01 28 -6.43165848e+00 1.15581048e+01 3.73200867e+00 29 1.30098838e+01 7.17433145e+01 -2.30626858e+02 30 2.31998925e+01 8.19341714e+00 1.18837856e+00 31 4.07636316e+00 1.61484037e+01 7.23391014e+00 32 9.56148325e+01 1.24869940e+02 -3.11091992e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19385== Memcheck, a memory error detector ==19385== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==19385== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==19385== Command: python runner2.py EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 ==19385== ==19385== ==19385== HEAP SUMMARY: ==19385== in use at exit: 4,108,496 bytes in 5,849 blocks ==19385== total heap usage: 69,830 allocs, 63,981 frees, 91,703,739 bytes allocated ==19385== ==19385== LEAK SUMMARY: ==19385== definitely lost: 0 bytes in 0 blocks ==19385== indirectly lost: 0 bytes in 0 blocks ==19385== possibly lost: 172,751 bytes in 105 blocks ==19385== still reachable: 3,935,745 bytes in 5,744 blocks ==19385== suppressed: 0 bytes in 0 blocks ==19385== Rerun with --leak-check=full to see details of leaked memory ==19385== ==19385== For counts of detected and suppressed errors, rerun with: -v ==19385== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2416 from 124) ================================================================================ 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.