!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 Supported species : Al Fe 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 = 42.43039177748015 Forces: 1 -2.70637906e+00 -6.72395572e+00 -6.76603033e+00 2 -7.51531050e+00 1.15940663e+01 -1.07443595e+01 3 7.67531842e-01 -1.22140551e+01 -2.58543662e+00 4 -8.09086768e+00 4.47984397e+00 2.18707688e+00 5 9.37312106e+00 -1.60873281e+01 -1.52974898e+00 6 4.40753608e+00 3.15389681e-01 -6.22496618e+00 7 1.79020480e+00 -2.15837769e+01 -1.96850881e+01 8 -7.65730755e+00 -6.47016890e+00 -7.67349526e-01 9 -7.08133186e+00 -1.20859728e+01 -1.78352115e+01 10 2.51406125e+00 1.51986607e+01 -1.05849169e+01 11 7.82011525e-01 -1.01994802e+01 5.07106671e+00 12 -1.31314681e+01 1.74822148e+01 9.29028968e+00 13 -7.75139014e+00 -9.95239386e+00 -3.42829793e+01 14 8.46131782e+00 8.61146203e+00 -7.76510895e+00 15 3.32578927e+01 -1.12341295e+01 9.15214296e+00 16 -8.96008089e+00 2.88594361e+01 9.97492954e+00 17 -1.08454243e+01 -6.45305881e+00 -2.94545779e+00 18 3.21147088e+00 7.12099505e+00 2.93438935e+00 19 4.27428473e+00 -8.05833161e+00 7.46915998e+00 20 -5.81010470e+00 5.74277835e+00 6.43905506e+00 21 -8.72676086e+00 -1.00627285e+01 5.86586151e+00 22 1.86304492e+01 1.86391317e+01 1.71990734e+01 23 3.57757707e+00 -1.87563838e+00 5.04965326e+00 24 1.89159234e+00 1.49623746e-01 4.56231519e+00 25 -7.69899181e+00 -1.01230862e+00 3.82759179e+00 26 -3.62332501e+00 1.16163434e+01 -7.99171945e+00 27 1.09296352e+01 -2.54189293e+01 8.91390859e+00 28 -2.36663827e+01 2.05873595e+01 4.62190373e+00 29 -6.02533236e+00 -7.52499048e+00 3.27442854e+00 30 9.86321012e+00 1.07112173e+01 2.62798486e+00 31 1.01597787e+01 -6.44032435e+00 8.75338576e+00 32 5.39878207e+00 1.22890484e+01 1.24941563e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 42.43039177748015 Forces: 1 -2.70637906e+00 -6.72395572e+00 -6.76603033e+00 2 -7.51531050e+00 1.15940663e+01 -1.07443595e+01 3 7.67531842e-01 -1.22140551e+01 -2.58543662e+00 4 -8.09086768e+00 4.47984397e+00 2.18707688e+00 5 9.37312106e+00 -1.60873281e+01 -1.52974898e+00 6 4.40753608e+00 3.15389681e-01 -6.22496618e+00 7 1.79020480e+00 -2.15837769e+01 -1.96850881e+01 8 -7.65730755e+00 -6.47016890e+00 -7.67349526e-01 9 -7.08133186e+00 -1.20859728e+01 -1.78352115e+01 10 2.51406125e+00 1.51986607e+01 -1.05849169e+01 11 7.82011525e-01 -1.01994802e+01 5.07106671e+00 12 -1.31314681e+01 1.74822148e+01 9.29028968e+00 13 -7.75139014e+00 -9.95239386e+00 -3.42829793e+01 14 8.46131782e+00 8.61146203e+00 -7.76510895e+00 15 3.32578927e+01 -1.12341295e+01 9.15214296e+00 16 -8.96008089e+00 2.88594361e+01 9.97492954e+00 17 -1.08454243e+01 -6.45305881e+00 -2.94545779e+00 18 3.21147088e+00 7.12099505e+00 2.93438935e+00 19 4.27428473e+00 -8.05833161e+00 7.46915998e+00 20 -5.81010470e+00 5.74277835e+00 6.43905506e+00 21 -8.72676086e+00 -1.00627285e+01 5.86586151e+00 22 1.86304492e+01 1.86391317e+01 1.71990734e+01 23 3.57757707e+00 -1.87563838e+00 5.04965326e+00 24 1.89159234e+00 1.49623746e-01 4.56231519e+00 25 -7.69899181e+00 -1.01230862e+00 3.82759179e+00 26 -3.62332501e+00 1.16163434e+01 -7.99171945e+00 27 1.09296352e+01 -2.54189293e+01 8.91390859e+00 28 -2.36663827e+01 2.05873595e+01 4.62190373e+00 29 -6.02533236e+00 -7.52499048e+00 3.27442854e+00 30 9.86321012e+00 1.07112173e+01 2.62798486e+00 31 1.01597787e+01 -6.44032435e+00 8.75338576e+00 32 5.39878207e+00 1.22890484e+01 1.24941563e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -30.60020649685902 Forces: 1 -3.09927310e+00 -3.87519901e+00 -3.81131301e+00 2 -4.12459197e+00 -1.35026927e+01 -1.63530287e+01 3 4.46595466e+00 -1.10296972e+01 -5.78062772e+00 4 -1.21281363e+01 1.52977267e+01 -1.36836137e+01 5 -7.55675952e+00 -4.20646480e+00 -9.89846129e+00 6 5.39848320e+00 -3.81655201e-01 -6.97667638e+00 7 9.47384652e+00 -3.68370616e+00 6.96037840e+00 8 7.15941710e+00 -5.79680054e+00 4.72617057e+00 9 -5.78101268e+00 8.24899755e-01 -3.49775683e+00 10 -1.86336789e+00 6.00661577e+00 -4.96344284e+00 11 -2.96449073e+01 1.35696312e+01 3.09745887e+01 12 -1.73238755e+00 1.92536289e+00 -1.26503081e+00 13 2.65529643e+01 2.81975552e+00 -3.11947767e+01 14 1.24704561e+00 2.57661730e+00 -2.31894556e+00 15 8.45589800e+00 8.39455200e-01 5.39851776e+00 16 3.37414052e+00 7.31879979e+00 -7.73927469e+00 17 -9.29872020e+00 -1.99541391e+01 1.55130291e+01 18 8.61217295e+00 1.77720173e+01 -1.26849959e+01 19 2.68229096e+00 -1.75112176e+01 1.89714445e+01 20 -8.54611488e+00 2.30193003e+00 6.09643549e+00 21 -3.29799777e-01 -5.43279847e+00 1.52467292e+00 22 6.89187636e+00 2.81006118e+00 -4.80097884e+00 23 5.79693308e+00 -9.42951274e+00 4.22376792e+00 24 -6.21585805e+00 6.25053538e+00 5.83318927e+00 25 -3.95120449e+00 -4.40450805e-01 -4.85854950e+00 26 -6.23844526e+00 3.86275699e+00 9.09675033e+00 27 6.20366918e+00 -2.33916352e+00 4.43872341e+00 28 -3.16430241e+00 5.77528164e+00 2.11774310e+00 29 9.14678821e-01 2.64713960e+00 8.50589834e+00 30 5.62700164e+00 3.52992445e+00 3.09538999e+00 31 4.16694111e+00 -1.31699836e+00 7.34102456e-01 32 -3.34843261e+00 2.77198544e+00 1.61667035e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -30.60020649685902 Forces: 1 -3.09927310e+00 -3.87519901e+00 -3.81131301e+00 2 -4.12459197e+00 -1.35026927e+01 -1.63530287e+01 3 4.46595466e+00 -1.10296972e+01 -5.78062772e+00 4 -1.21281363e+01 1.52977267e+01 -1.36836137e+01 5 -7.55675952e+00 -4.20646480e+00 -9.89846129e+00 6 5.39848320e+00 -3.81655201e-01 -6.97667638e+00 7 9.47384652e+00 -3.68370616e+00 6.96037840e+00 8 7.15941710e+00 -5.79680054e+00 4.72617057e+00 9 -5.78101268e+00 8.24899755e-01 -3.49775683e+00 10 -1.86336789e+00 6.00661577e+00 -4.96344284e+00 11 -2.96449073e+01 1.35696312e+01 3.09745887e+01 12 -1.73238755e+00 1.92536289e+00 -1.26503081e+00 13 2.65529643e+01 2.81975552e+00 -3.11947767e+01 14 1.24704561e+00 2.57661730e+00 -2.31894556e+00 15 8.45589800e+00 8.39455200e-01 5.39851776e+00 16 3.37414052e+00 7.31879979e+00 -7.73927469e+00 17 -9.29872020e+00 -1.99541391e+01 1.55130291e+01 18 8.61217295e+00 1.77720173e+01 -1.26849959e+01 19 2.68229096e+00 -1.75112176e+01 1.89714445e+01 20 -8.54611488e+00 2.30193003e+00 6.09643549e+00 21 -3.29799777e-01 -5.43279847e+00 1.52467292e+00 22 6.89187636e+00 2.81006118e+00 -4.80097884e+00 23 5.79693308e+00 -9.42951274e+00 4.22376792e+00 24 -6.21585805e+00 6.25053538e+00 5.83318927e+00 25 -3.95120449e+00 -4.40450805e-01 -4.85854950e+00 26 -6.23844526e+00 3.86275699e+00 9.09675033e+00 27 6.20366918e+00 -2.33916352e+00 4.43872341e+00 28 -3.16430241e+00 5.77528164e+00 2.11774310e+00 29 9.14678821e-01 2.64713960e+00 8.50589834e+00 30 5.62700164e+00 3.52992445e+00 3.09538999e+00 31 4.16694111e+00 -1.31699836e+00 7.34102456e-01 32 -3.34843261e+00 2.77198544e+00 1.61667035e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Fe (Configuration in file "config-F-AlFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 12.820987324390877 Forces: 1 -6.82983786e+00 -4.17302765e+00 -3.95829288e+00 2 -1.18078530e+01 6.01498023e-01 -2.14425793e+01 3 1.84753774e+00 -2.32675616e+01 -2.82191221e+00 4 -1.91154219e+01 1.33713856e+00 -7.14112235e+00 5 4.39903417e+00 -5.70760729e+00 -9.05558438e+00 6 6.23096469e+00 -1.68500377e+00 -3.82626005e+00 7 3.03241132e+00 -3.20787293e+00 8.87692931e-01 8 2.29086663e+01 -1.57232136e-01 6.27351402e+00 9 -7.45541072e+00 -2.37707681e+00 -7.95058479e+00 10 5.52276774e+00 4.74159154e+00 -5.35444231e+00 11 -1.75527626e+00 7.28396851e+00 -5.09052263e+00 12 -7.72977254e+00 7.00278511e+00 4.87899765e+00 13 -1.03697263e+00 6.17382800e+00 -4.75970329e+00 14 1.53123841e+01 4.83878693e+00 -1.30598542e+01 15 8.61003675e+00 -1.24695241e+01 -5.59842570e+00 16 -1.06904237e+01 1.17380997e+01 3.49020173e+00 17 -1.46731887e+01 -1.26458617e+01 1.56282447e+01 18 -4.93182666e+00 1.56344033e+01 4.83347397e+00 19 -1.05943508e+01 -7.12940551e+00 1.64294041e+01 20 -1.08837570e+01 -1.48920028e+01 9.26542673e+00 21 2.20860623e+01 -1.84329068e+01 -1.28623382e+01 22 1.78467820e+01 8.39789792e+00 -2.29885185e+01 23 7.07149621e+00 -1.30050861e+01 8.72146294e+00 24 -1.46195484e+01 1.16116909e+01 2.48912054e+01 25 -9.05676303e+00 5.15236732e+00 -8.62812945e+00 26 -5.14467420e+00 1.54359265e+01 2.92524511e+00 27 1.27396305e+01 1.73858156e+00 7.04244414e+00 28 -5.63743037e+00 5.67215811e+00 3.88221262e+00 29 4.00445704e+00 -2.31020526e+00 8.66370856e+00 30 4.69337083e+00 1.31758948e+01 4.38082109e+00 31 1.48203468e+00 -2.12511619e+00 6.98368235e+00 32 4.17487141e+00 3.04887384e+00 5.36053216e+00 MIXED STRUCTURE (pbc=True)-- Species = Al Fe (Configuration in file "config-T-AlFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 30.00694044710865 Forces: 1 -7.14703698e+00 9.99612604e-01 -2.02120977e+00 2 -1.32238460e+01 -4.06903755e+00 -1.18026207e+01 3 3.12606180e+00 -1.50680432e+01 -6.08775603e+00 4 -1.62123485e+01 5.89712321e-01 -7.12460036e+00 5 4.60712571e+00 1.61825629e+00 -5.86040520e+00 6 6.15539280e+00 -1.28011768e+00 -1.52145541e+00 7 4.59533456e-01 1.52567431e+00 1.55744769e+00 8 2.23989162e+01 1.65655641e+00 6.15638909e+00 9 -6.02767805e-01 -2.96459176e+00 -4.07014449e+00 10 7.39335244e-01 -6.86630112e+00 -2.64038268e+00 11 -1.69936441e+00 7.95093526e+00 -5.20497293e+00 12 -2.13424242e+00 4.39118278e+00 6.60630970e+00 13 3.82932489e+00 4.79540180e+00 1.16165028e+00 14 1.02302115e+01 3.87448613e+00 -1.42862804e+01 15 -6.17831512e-01 -1.37345575e+01 -3.84329116e+00 16 -7.43717268e+00 2.57382467e+00 3.94284247e+00 17 -1.31969403e+01 -1.15111899e+01 1.56897828e+01 18 -4.21290797e+00 1.61763935e+01 4.81950788e+00 19 -1.50897610e+01 4.12178043e+00 1.16461327e+01 20 -9.11510024e+00 -1.35073227e+01 6.64135193e+00 21 2.20838884e+01 -1.39892726e+01 -1.08444224e+01 22 1.30119737e+01 9.23363712e+00 -2.30632935e+01 23 4.61599486e+00 -1.48662922e+01 9.90381671e+00 24 -1.64766767e+01 1.26844600e+01 2.06466545e+01 25 2.23449706e+00 4.99845451e+00 -8.45824179e+00 26 -5.00064525e+00 1.09831772e+01 4.88600151e+00 27 1.14205575e+01 3.60262492e+00 -7.67678853e+00 28 1.35473449e+00 1.34586778e+01 1.00069071e-01 29 4.10252995e+00 -2.85266011e+00 8.79851080e+00 30 1.58281490e-01 9.53104152e+00 4.56833014e+00 31 -1.11421338e+01 -7.60297632e+00 3.81792975e+00 32 1.27804166e+01 -6.45352683e+00 3.56313831e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==2415019== Memcheck, a memory error detector ==2415019== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==2415019== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==2415019== Command: python runner2.py MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 ==2415019== ==2415019== Mismatched free() / delete / delete [] ==2415019== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==2415019== by 0x14BE8C41C: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD5F4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14B5C5F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5C6E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5CB762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B57B246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B4DB647: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==2415019== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==2415019== Address 0x14b075680 is 0 bytes inside a block of size 1,024 alloc'd ==2415019== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==2415019== by 0x14BE8BBA1: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD5F4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14B5C5F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5C6E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5CB762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B57B246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B4DB647: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==2415019== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==2415019== ==2415019== Mismatched free() / delete / delete [] ==2415019== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==2415019== by 0x14BE86DDD: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD5F51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14B5C5F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5C6E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5CB762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B57B246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B4DB647: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==2415019== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==2415019== Address 0x14b0768c0 is 0 bytes inside a block of size 1,024 alloc'd ==2415019== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==2415019== by 0x14BE86BBB: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD5F51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dded20be-539b-4e37-aa94-11f73e1a4d5a-007-d19d74cd-562c-4e87-836d-f9f410e2116b/VC_561022993723_004-and-MO_304347095149_001-1683692685/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==2415019== by 0x14B5C5F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5C6E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B5CB762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B57B246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==2415019== by 0x14B4DB647: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==2415019== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==2415019== ==2415019== Conditional jump or move depends on uninitialised value(s) ==2415019== at 0x699E467: NpyIter_GetInnerFixedStrideArray (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==2415019== by 0x6A9AACC: execute_ufunc_loop (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==2415019== by 0x6AA3C47: ufunc_generic_fastcall (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==2415019== by 0x5F3C40: ??? (in /usr/bin/python3.8) ==2415019== by 0x5F3F04: PyObject_CallFunctionObjArgs (in /usr/bin/python3.8) ==2415019== by 0x69B0AA5: array_add (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==2415019== by 0x50F85E: PyNumber_Add (in /usr/bin/python3.8) ==2415019== by 0x56C1D8: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==2415019== by 0x5F6835: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==2415019== by 0x56BBDE: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==2415019== by 0x569CE9: _PyEval_EvalCodeWithName (in /usr/bin/python3.8) ==2415019== by 0x5F6A12: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==2415019== ==2415019== ==2415019== HEAP SUMMARY: ==2415019== in use at exit: 2,273,850 bytes in 1,710 blocks ==2415019== total heap usage: 104,471 allocs, 102,761 frees, 128,725,094 bytes allocated ==2415019== ==2415019== LEAK SUMMARY: ==2415019== definitely lost: 0 bytes in 0 blocks ==2415019== indirectly lost: 0 bytes in 0 blocks ==2415019== possibly lost: 188,754 bytes in 107 blocks ==2415019== still reachable: 2,085,064 bytes in 1,602 blocks ==2415019== of which reachable via heuristic: ==2415019== stdstring : 38 bytes in 1 blocks ==2415019== suppressed: 32 bytes in 1 blocks ==2415019== Rerun with --leak-check=full to see details of leaked memory ==2415019== ==2415019== Use --track-origins=yes to see where uninitialised values come from ==2415019== For lists of detected and suppressed errors, rerun with: -s ==2415019== ERROR SUMMARY: 40 errors from 3 contexts (suppressed: 18167 from 631) ================================================================================ 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.