!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Landa_Wynblatt_AlPb__MO_699137396381_004 Supported species : Al Pb 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 = 77.8419161646 Forces: 1 -5.63475388e+00 -6.10293752e+00 -6.51304297e+00 2 -1.11633824e+00 2.81206122e+00 -9.68237737e+00 3 3.49855173e+00 -9.81138414e+00 -6.60716797e-02 4 -8.70555062e+00 1.07715421e+00 3.74285926e+00 5 -1.74690763e+00 -1.18796476e+01 -8.34862244e+00 6 9.45050750e+00 2.48838569e+00 -1.12766034e+01 7 8.60152431e+00 -1.01200558e+01 6.23591798e-01 8 -2.24980956e+00 -3.48935773e+00 1.78098901e+00 9 -5.14701442e+00 -2.49925766e+00 -1.18657855e+01 10 1.69843119e+00 1.06452921e+01 -1.04341185e+01 11 -4.52045904e+00 -6.29827893e+00 -3.16730678e+00 12 -1.16190202e+01 1.05248158e+01 2.12535682e+00 13 3.56418781e-01 -2.30885596e+00 -1.43870709e+01 14 6.96158217e+00 8.77239568e+00 -6.19887955e+00 15 1.40532494e+01 -4.21115832e+00 1.00230464e-01 16 1.40257270e+00 1.57340720e+01 -2.65399759e+00 17 -1.41606805e+01 -7.48882633e+00 -3.15369131e+00 18 8.78558018e-01 1.81754843e+00 -1.68049780e+00 19 2.33018618e+00 -1.42966680e+01 9.07463891e+00 20 -7.36115098e+00 7.38551864e+00 8.04849583e+00 21 -4.86010951e+00 -1.04578255e+01 1.89186568e-01 22 1.16050403e+01 6.28662338e+00 1.55010797e+00 23 4.97356196e+00 -2.61977153e+00 9.35688063e+00 24 5.46290702e+00 1.20841736e+00 9.46710192e+00 25 -1.37914897e+01 -5.86899739e+00 2.09305047e-01 26 -1.94998296e-01 1.83618130e+01 -1.20784063e+00 27 -3.63583628e+00 -4.89738544e+00 1.33722885e+01 28 -9.72479737e+00 6.19941562e+00 8.20341202e+00 29 3.38339831e+00 -5.88217920e+00 2.40156257e+00 30 6.19899459e+00 9.89585181e+00 1.53724193e-01 31 9.48330751e+00 -5.56234805e+00 8.66608016e+00 32 4.13012458e+00 1.05855701e+01 1.15700948e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 173.007083585 Forces: 1 5.29126161e+00 9.62393216e-02 1.04663375e+00 2 8.16684564e-02 3.81114133e+00 2.32900562e+00 3 2.06571637e+00 8.03311079e+00 2.29050663e+00 4 6.55756956e+00 4.33955961e+00 1.23705566e+00 5 1.70893682e+00 -2.33836465e+00 -3.74015259e+00 6 -2.66503924e+00 7.25283295e+00 -5.51494977e+00 7 -4.51851288e+00 -5.31251541e+00 2.14914766e+00 8 -2.89511756e+00 -3.47523929e+00 2.21116978e+00 9 -2.98896637e+00 -6.70951005e+00 -1.81324986e+00 10 5.51039661e-01 2.10343471e+00 8.99060544e-01 11 -4.52265215e+00 -6.52292046e+00 -3.40282057e+00 12 -1.52991863e+00 1.75743371e+00 1.30109658e+00 13 1.88106612e+00 -4.35018751e+00 -4.04777820e+00 14 -2.66280916e+00 2.00263253e+00 -3.50784039e+00 15 4.39902404e+00 -4.25817830e+00 4.63169688e-01 16 3.16082405e+00 4.63673571e+00 -3.29354472e-01 17 -7.97555945e-01 -2.91317361e+00 -3.70167982e+00 18 1.69642580e+00 2.02696782e+00 -1.95096104e+00 19 1.56433098e+00 -2.77114871e+00 2.48149218e+00 20 1.99524316e+00 1.10988167e+01 -2.21273748e+00 21 -5.28699021e+00 2.36105705e-01 6.50148951e-01 22 4.73662070e-01 8.68098867e+00 1.61644903e+00 23 -6.92855199e+00 -4.17812834e+00 2.36744481e+00 24 5.35269155e+00 4.39560986e+00 -2.16553447e+00 25 -3.99901958e+00 -8.47133935e+00 4.92835825e-01 26 1.21283145e+00 4.83671158e+00 -6.42243793e-01 27 -6.58771891e-01 -6.73867537e+00 1.48838291e+00 28 -8.40796331e+00 5.60602720e-01 -2.85155703e-01 29 3.12424941e+00 -6.10075220e+00 2.44803776e+00 30 -3.73292951e+00 1.31168649e-01 2.24119070e+00 31 3.96652714e+00 -6.72288507e+00 3.32294080e+00 32 6.51173018e+00 4.86292595e+00 2.27868927e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3393.70338137 Forces: 1 -1.17380032e+02 -1.40123046e+02 -1.43423582e+02 2 7.25291442e+00 -5.20302209e+01 -2.37991406e+02 3 -2.77921858e+01 -2.51976667e+02 -3.56816154e+01 4 -2.07358032e+02 -4.34510393e+01 -2.44867767e+01 5 5.40481269e+00 -1.52117871e+02 -1.43162249e+02 6 1.45669497e+02 1.58170776e+00 -1.61788121e+02 7 1.56040343e+02 -1.54475953e+02 -1.35813985e+01 8 3.93852677e+01 -5.31904732e+01 -4.14392229e+01 9 -1.74321525e+02 4.99158488e+01 -1.43133600e+02 10 -1.01977190e+01 1.71848021e+02 -1.47684852e+02 11 -3.03501396e+01 9.38991210e+01 -2.21651160e+01 12 -1.40926967e+02 1.44303012e+02 -1.37386606e+01 13 3.08718740e+01 1.65524478e+01 -2.04908375e+02 14 1.11157633e+02 9.74276022e+01 -1.20691068e+02 15 1.90309489e+02 4.36001942e+01 -3.40563267e+01 16 5.37720510e+01 1.82106596e+02 -2.80506273e+01 17 -1.90273103e+02 -1.58697783e+02 5.14507632e+01 18 -1.16084455e+01 -3.75128606e+01 7.27922134e+01 19 -1.88294709e+01 -1.19134605e+02 1.29696558e+02 20 -1.57779974e+02 -3.78660561e+01 1.60212656e+02 21 3.17233198e+01 -2.14268677e+02 5.90621944e+01 22 2.37520739e+02 -4.01681928e+01 9.72758805e+00 23 1.29836497e+02 -1.44432508e+02 1.16575032e+02 24 -3.28998287e+01 -5.12210450e+01 2.25003147e+02 25 -1.77744641e+02 5.93385091e+01 1.63566408e+01 26 -2.37517741e+01 2.22477223e+02 2.19371649e+00 27 -1.87213942e+01 4.38998683e+01 1.91176878e+02 28 -1.53303650e+02 1.40667784e+02 9.27580343e+01 29 3.48907942e+01 5.02790002e+01 3.58649188e+01 30 1.45211933e+02 1.59607336e+02 6.91569840e+00 31 1.61333803e+02 3.20471487e+01 1.80168925e+02 32 1.28579148e+01 1.41115576e+02 1.66028033e+02 MIXED STRUCTURE (pbc=False)-- Species = Al Pb (Configuration in file "config-F-AlPb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 880.785372448 Forces: 1 -3.82911827e+01 -6.96090948e+01 -6.72236267e+01 2 3.47787681e+01 -2.62246607e+01 -1.62880309e+02 3 2.09045456e+01 -1.56469861e+02 -8.65176614e+00 4 -1.62340499e+02 4.16538769e+00 -2.33678060e+01 5 3.78353959e+01 -4.93730305e+01 -2.29133582e+01 6 6.17674893e+01 -1.66679671e+01 -3.83819757e+01 7 2.84258993e+01 -4.02713695e+01 -1.72525314e+01 8 5.06298796e+01 -2.64332055e+01 -3.74334529e+00 9 -1.14858551e+02 3.84969840e+01 -1.21718363e+02 10 -6.68040901e+00 9.27041430e+01 -8.13221997e+01 11 -2.30305840e+01 3.60711530e+01 -2.31503911e+01 12 -5.11713897e+01 6.39111182e+01 -8.84599300e+00 13 6.67359757e+01 2.92747492e+00 -1.32281552e+02 14 3.47402565e+01 3.52779637e+01 -1.68704435e+01 15 4.99797646e+01 1.97448338e+01 -9.11126513e+00 16 3.82033397e+01 7.02139042e+01 7.04748563e+00 17 -1.33373996e+02 -1.27023160e+02 3.92426973e+01 18 2.01069323e+01 -2.00761584e+01 2.48603544e+01 19 2.97373859e+01 -6.98676099e+01 5.65551954e+01 20 -1.36957234e+02 -2.76979411e+01 1.28786876e+02 21 3.49643003e+01 -6.17415683e+01 1.10605067e+01 22 1.36185908e+02 -2.52547198e+01 4.17708400e+01 23 1.15806591e+01 -2.88396795e+01 3.08932424e+01 24 4.09386984e+01 -2.25203105e+01 4.86971851e+01 25 -9.29628097e+01 2.90714145e+01 -2.65232206e+00 26 -3.27461557e+01 1.56277136e+02 1.01360836e+01 27 -1.86803053e+01 4.25399233e+01 1.77580926e+02 28 -4.17606368e+01 5.78503098e+01 4.93861823e+01 29 6.67080414e+01 2.11943811e+01 2.10054852e+01 30 4.84172934e+01 4.99221949e+01 1.13160130e+01 31 1.70006401e+01 1.11221166e+01 4.10219901e+01 32 2.32125797e+01 3.65798979e+01 4.10061850e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Pb (Configuration in file "config-T-AlPb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4415.26280241 Forces: 1 -2.78422217e+01 -3.12274847e+01 -3.61945670e-01 2 6.21095880e+01 2.04212168e+00 3.85528722e+01 3 6.83784369e+01 -6.76820573e+00 2.69516337e+01 4 -1.51908600e+01 4.42972011e+01 -1.18502402e+01 5 2.67164771e+01 -1.78821175e+01 3.38561457e+00 6 -5.90820757e+01 2.02154213e+01 -2.32221288e+01 7 -6.19178665e+01 -3.52987456e+01 -2.45310292e+01 8 1.43300145e+01 -2.48110021e+01 -1.31640140e+00 9 -5.20855801e+01 1.59461756e+01 4.83668920e+01 10 2.44421367e+01 1.34762183e+01 4.49629777e+00 11 -1.08481791e+01 -1.60859792e+01 5.44894042e+00 12 -4.90695768e+01 -1.52702262e+01 -3.10543638e-01 13 9.54525229e+00 -3.00411186e+01 -1.51031575e+01 14 -1.57843991e+01 1.72234492e+01 2.50818600e+01 15 -3.55771696e-02 2.56630269e+01 -5.16316721e+00 16 3.35781629e+01 3.01814337e+01 1.26562993e+01 17 -1.37324941e+01 -1.95328800e+01 1.77676263e+01 18 5.34530410e+01 4.81610836e+00 -2.04831828e+01 19 4.77097643e+01 -1.48875628e+01 -4.02607976e+00 20 -4.42507055e+01 -5.09819632e+00 -1.34990832e+01 21 3.04886019e+01 -5.27946266e+00 -7.71677685e+00 22 -4.55442740e+01 1.69779506e+01 1.10902511e+01 23 -2.68380177e+01 -8.96701788e+00 1.75833442e+01 24 3.53712481e+01 -2.12039031e+01 -7.69069065e+00 25 -3.78849813e+01 2.01666077e+01 -3.68459459e+01 26 2.44557896e+01 -2.55571171e-01 -1.66534226e+01 27 2.77946392e+01 -5.71196798e+00 -2.32426670e+00 28 -1.90341194e+01 3.46915530e+01 9.13207227e+00 29 3.97704049e+01 -7.83795777e+00 1.19124610e+01 30 -3.83562127e+00 -6.15596684e+00 -2.63924945e+01 31 -4.87002594e+01 6.07120614e+00 -1.45428704e+01 32 3.35332514e+01 2.05468925e+01 -3.92737658e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==9776== Memcheck, a memory error detector ==9776== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==9776== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==9776== Command: python runner2.py EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 ==9776== * Error: at line 626 in EAM_Implementation.hpp Message: Particle has density value outside of embedding function interpolation domain KIM_STATUS_MSG: unsuccessful completion ==9776== ==9776== HEAP SUMMARY: ==9776== in use at exit: 4,107,393 bytes in 5,849 blocks ==9776== total heap usage: 60,283 allocs, 54,434 frees, 64,376,844 bytes allocated ==9776== ==9776== LEAK SUMMARY: ==9776== definitely lost: 0 bytes in 0 blocks ==9776== indirectly lost: 0 bytes in 0 blocks ==9776== possibly lost: 173,311 bytes in 106 blocks ==9776== still reachable: 3,934,082 bytes in 5,743 blocks ==9776== suppressed: 0 bytes in 0 blocks ==9776== Rerun with --leak-check=full to see details of leaked memory ==9776== ==9776== For counts of detected and suppressed errors, rerun with: -v ==9776== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2419 from 127) ================================================================================ 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.