!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdMo__MO_356501945107_002 Supported species : Mo Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 810.183246794333 Forces: 1 -2.48542510e+01 -5.34700172e+01 -6.19591250e+01 2 -4.44909960e+01 4.48523528e+01 -4.17317478e+01 3 5.90362029e+01 -6.71448858e+01 -4.98379415e+01 4 -2.38893304e+01 7.83801615e+01 3.91181322e+01 5 -4.47164632e+00 -9.05302840e+01 -1.20044898e+01 6 4.98667519e+01 1.89009918e+01 -5.09176311e+01 7 4.14374330e+01 -1.08884864e+02 -9.73971552e+01 8 -4.54979820e+01 1.22601986e+01 5.04580327e+00 9 -4.64643561e+01 -7.35417786e+01 -8.55361861e+01 10 -4.01232679e+01 1.99455299e+02 -1.87170793e+02 11 -2.21224951e+02 -2.53156242e+02 1.20750954e+02 12 -8.51010214e+01 7.80519693e+01 5.14555658e+01 13 1.59129156e+02 -1.32849247e+02 -2.43349712e+02 14 4.94276002e+01 3.94356712e+01 -4.98890775e+01 15 5.46004699e+01 -8.45499409e+01 -9.78584806e+01 16 5.20332142e+01 2.60428366e+02 1.39104040e+02 17 -1.04574597e+02 -5.29719348e+01 2.33119404e-01 18 4.04895320e+01 1.14831890e+02 -5.60286230e+01 19 2.26438747e+01 -1.07053904e+02 6.65618091e+01 20 -5.37267460e+01 3.39876052e+01 4.49904402e+01 21 -1.01675029e+02 -8.84826646e+01 5.20835499e+01 22 1.45934723e+02 1.06003318e+02 6.90044300e+01 23 2.50059618e+01 -1.98874956e+01 5.97363141e+01 24 4.11312635e+01 3.74913829e+01 4.54618917e+01 25 -3.45584063e+01 -3.94135481e+01 -2.30328936e+01 26 -6.32061458e+01 1.34478961e+02 -4.25318703e+01 27 3.44422450e+01 -1.16587360e+02 6.41782950e+01 28 -1.23369975e+02 9.27017101e+01 3.02206379e+01 29 1.39844185e+01 -1.45295692e+02 3.96982485e+01 30 1.25455662e+02 1.43896357e+02 1.04198669e+02 31 5.29680084e+01 -3.47116215e+01 4.12361235e+01 32 4.96421843e+01 7.33752464e+01 1.26167703e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 810.183246794333 Forces: 1 -2.48542510e+01 -5.34700172e+01 -6.19591250e+01 2 -4.44909960e+01 4.48523528e+01 -4.17317478e+01 3 5.90362029e+01 -6.71448858e+01 -4.98379415e+01 4 -2.38893304e+01 7.83801615e+01 3.91181322e+01 5 -4.47164632e+00 -9.05302840e+01 -1.20044898e+01 6 4.98667519e+01 1.89009918e+01 -5.09176311e+01 7 4.14374330e+01 -1.08884864e+02 -9.73971552e+01 8 -4.54979820e+01 1.22601986e+01 5.04580327e+00 9 -4.64643561e+01 -7.35417786e+01 -8.55361861e+01 10 -4.01232679e+01 1.99455299e+02 -1.87170793e+02 11 -2.21224951e+02 -2.53156242e+02 1.20750954e+02 12 -8.51010214e+01 7.80519693e+01 5.14555658e+01 13 1.59129156e+02 -1.32849247e+02 -2.43349712e+02 14 4.94276002e+01 3.94356712e+01 -4.98890775e+01 15 5.46004699e+01 -8.45499409e+01 -9.78584806e+01 16 5.20332142e+01 2.60428366e+02 1.39104040e+02 17 -1.04574597e+02 -5.29719348e+01 2.33119404e-01 18 4.04895320e+01 1.14831890e+02 -5.60286230e+01 19 2.26438747e+01 -1.07053904e+02 6.65618091e+01 20 -5.37267460e+01 3.39876052e+01 4.49904402e+01 21 -1.01675029e+02 -8.84826646e+01 5.20835499e+01 22 1.45934723e+02 1.06003318e+02 6.90044300e+01 23 2.50059618e+01 -1.98874956e+01 5.97363141e+01 24 4.11312635e+01 3.74913829e+01 4.54618917e+01 25 -3.45584063e+01 -3.94135481e+01 -2.30328936e+01 26 -6.32061458e+01 1.34478961e+02 -4.25318703e+01 27 3.44422450e+01 -1.16587360e+02 6.41782950e+01 28 -1.23369975e+02 9.27017101e+01 3.02206379e+01 29 1.39844185e+01 -1.45295692e+02 3.96982485e+01 30 1.25455662e+02 1.43896357e+02 1.04198669e+02 31 5.29680084e+01 -3.47116215e+01 4.12361235e+01 32 4.96421843e+01 7.33752464e+01 1.26167703e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 250.61643004265193 Forces: 1 -4.88301648e+01 -4.46981115e+01 -2.58985376e+01 2 2.64695861e+00 -3.18069325e+00 -7.76904471e+01 3 1.12349518e+01 -2.48479970e+01 9.80202803e+00 4 -6.84716314e+01 -6.47760132e+00 3.85492382e+01 5 -4.67157666e+01 -6.27457975e+01 -2.03047884e+01 6 5.61864499e+01 5.15777664e+01 -4.13977283e+00 7 1.71917458e+01 -1.38306344e+01 1.31036755e+01 8 4.89484447e+01 5.79378126e-01 2.99287022e+01 9 -2.60687041e+01 -1.61140212e+00 -2.00062694e+01 10 -5.81465990e+01 9.89473694e+01 -2.00698691e+01 11 5.32980880e+01 3.28466466e+01 -1.03046910e+01 12 -4.56366342e+01 1.17873705e+02 -8.84861714e+01 13 5.33910904e+01 -8.06780692e+01 -1.21504416e+01 14 2.80798799e+01 1.57307257e+01 -4.67803766e+01 15 3.16485277e+01 -3.88742811e+01 1.94316823e+01 16 -2.95785308e+01 5.05881299e+01 2.83569085e+01 17 -4.96150824e+01 -1.78685902e+01 -5.22764065e+01 18 -1.62094092e+01 -4.61676157e+01 -2.74503458e+00 19 2.01276536e+01 -2.47353699e+01 5.81689868e+01 20 -2.76839775e+01 2.15403536e+01 2.65167812e+01 21 2.86656246e+01 -1.81237448e+01 -2.25259029e+01 22 1.28248711e+01 -1.48549194e+01 -9.16167493e+00 23 7.35247841e+00 -3.58701230e+00 4.83806145e+00 24 2.22727470e+01 -9.46439691e+00 2.02270991e+01 25 -2.74115583e+01 -1.47241784e+02 5.13680301e+01 26 5.80141166e+01 6.70307592e+01 -2.16193208e+01 27 -1.01633280e+01 2.98490988e+01 3.02612820e+01 28 -4.56772265e+01 1.71617738e+01 6.21430364e+01 29 2.89404977e+01 3.05779034e+01 9.76624149e+00 30 3.60207236e+01 2.00219123e+01 -3.44007198e+01 31 1.94398930e+01 -1.04686876e+01 2.94013356e+01 32 -3.60761297e+01 1.51311849e+01 3.66973356e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 250.61643004265193 Forces: 1 -4.88301648e+01 -4.46981115e+01 -2.58985376e+01 2 2.64695861e+00 -3.18069325e+00 -7.76904471e+01 3 1.12349518e+01 -2.48479970e+01 9.80202803e+00 4 -6.84716314e+01 -6.47760132e+00 3.85492382e+01 5 -4.67157666e+01 -6.27457975e+01 -2.03047884e+01 6 5.61864499e+01 5.15777664e+01 -4.13977283e+00 7 1.71917458e+01 -1.38306344e+01 1.31036755e+01 8 4.89484447e+01 5.79378126e-01 2.99287022e+01 9 -2.60687041e+01 -1.61140212e+00 -2.00062694e+01 10 -5.81465990e+01 9.89473694e+01 -2.00698691e+01 11 5.32980880e+01 3.28466466e+01 -1.03046910e+01 12 -4.56366342e+01 1.17873705e+02 -8.84861714e+01 13 5.33910904e+01 -8.06780692e+01 -1.21504416e+01 14 2.80798799e+01 1.57307257e+01 -4.67803766e+01 15 3.16485277e+01 -3.88742811e+01 1.94316823e+01 16 -2.95785308e+01 5.05881299e+01 2.83569085e+01 17 -4.96150824e+01 -1.78685902e+01 -5.22764065e+01 18 -1.62094092e+01 -4.61676157e+01 -2.74503458e+00 19 2.01276536e+01 -2.47353699e+01 5.81689868e+01 20 -2.76839775e+01 2.15403536e+01 2.65167812e+01 21 2.86656246e+01 -1.81237448e+01 -2.25259029e+01 22 1.28248711e+01 -1.48549194e+01 -9.16167493e+00 23 7.35247841e+00 -3.58701230e+00 4.83806145e+00 24 2.22727470e+01 -9.46439691e+00 2.02270991e+01 25 -2.74115583e+01 -1.47241784e+02 5.13680301e+01 26 5.80141166e+01 6.70307592e+01 -2.16193208e+01 27 -1.01633280e+01 2.98490988e+01 3.02612820e+01 28 -4.56772265e+01 1.71617738e+01 6.21430364e+01 29 2.89404977e+01 3.05779034e+01 9.76624149e+00 30 3.60207236e+01 2.00219123e+01 -3.44007198e+01 31 1.94398930e+01 -1.04686876e+01 2.94013356e+01 32 -3.60761297e+01 1.51311849e+01 3.66973356e+01 MIXED STRUCTURE (pbc=False)-- Species = Mo Pd (Configuration in file "config-F-MoPd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 739.2771568060481 Forces: 1 -4.79084353e+01 -6.09696783e+01 -6.42697946e+01 2 -9.74445767e+01 -3.29039235e+01 -1.07846301e+02 3 8.73606283e+00 -1.14605740e+02 -8.01381040e+01 4 -1.26656841e+02 7.49414812e+01 -4.88835504e+01 5 2.13600255e+01 -8.71845679e+01 -8.81042310e+01 6 2.56212746e+01 -6.22222987e+00 -2.01597734e+01 7 6.53694530e+01 -4.02717576e+01 -1.63280844e+01 8 9.61559738e+01 1.01153707e+02 -5.24190146e+01 9 -3.12184009e+01 -2.02001768e+00 -2.93174553e+01 10 9.33943698e+00 2.51461949e+01 -3.64695175e+01 11 -9.34401178e+01 2.13905793e+01 -5.33698554e+01 12 -3.16545238e+01 2.88655055e+01 1.98459851e+01 13 9.74311367e+01 9.73421963e+01 -4.13808626e+01 14 9.81007427e+01 2.02622578e+01 -1.21298520e+02 15 5.75084499e+01 -2.91718217e+01 1.11189752e+01 16 -1.04695810e+02 6.21564512e+01 6.30812230e+01 17 -8.24852691e+01 -1.15487092e+02 8.60252258e+01 18 -4.05174539e+01 6.37183669e+01 1.04251878e+02 19 -7.47478166e-01 -8.10896452e+01 7.13396085e+01 20 -6.90293245e+01 -7.88783841e+00 1.98458524e+01 21 6.84690889e+01 -1.70594183e+02 4.20924615e+01 22 1.21292355e+02 8.42730125e+01 -8.69475787e+01 23 7.31813099e+01 -9.90713689e+01 6.96091122e+01 24 -7.54718954e+01 2.19760049e+01 1.29982027e+02 25 -7.36192006e+01 4.62334827e+01 1.93926482e+00 26 -2.69346155e+01 1.10188296e+02 5.37116636e+01 27 3.57123145e+01 4.21295679e+01 5.64552317e+01 28 -2.05755705e+01 1.29363945e+01 1.83143109e+01 29 1.07468543e+02 -2.74295029e+01 4.01811701e+01 30 5.09558313e+00 7.21943527e+01 -3.04229124e+01 31 3.12176445e+01 -4.02282609e+01 6.37705449e+01 32 3.40117592e-01 3.02297758e+01 2.57910199e+01 MIXED STRUCTURE (pbc=True)-- Species = Mo Pd (Configuration in file "config-T-MoPd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1103.2817066141563 Forces: 1 -2.43819512e+01 -5.05437006e+01 -1.33734899e+02 2 -1.22174334e+02 -7.72784788e+01 1.79575529e+01 3 1.68126457e+01 -1.45557547e+02 -8.32663217e+01 4 -8.04076523e+01 2.15883585e+02 -8.39524307e+01 5 7.18950550e+01 -1.02916710e+02 -1.08314784e+01 6 1.55203365e+01 3.85417535e+01 1.36655967e+01 7 -1.19221294e+02 -7.15735012e+01 -9.94570617e+00 8 1.25317074e+02 8.47713418e+01 -4.91265180e+01 9 8.38917085e+00 -1.26452663e+01 -5.18412140e+01 10 2.27806770e+01 -4.72448432e+01 -2.28049067e+01 11 -7.06404580e+01 4.85948358e+01 -4.84943662e+01 12 1.43619585e+01 -5.05119840e+01 5.18400374e+01 13 1.35906956e+02 1.41984201e+02 4.03941374e+00 14 1.58901663e+02 1.67266047e+01 -2.21476395e+02 15 -2.02984464e+01 -3.84313430e+01 5.51148351e+01 16 -1.94563018e+02 9.10632123e+01 1.80974431e+02 17 -1.72909268e+01 -1.38772976e+02 1.75701041e+02 18 -3.89796521e+01 1.49784644e+02 1.57889219e+02 19 -1.40795876e+02 1.39141446e+02 8.80479053e+00 20 -3.96044340e+01 1.64474759e+01 6.25915480e+00 21 1.19437547e+02 -2.17079186e+02 -2.89537013e+01 22 1.34296684e+02 1.47139452e+02 -2.08692246e+02 23 1.05342047e+02 -1.37658230e+02 1.25496207e+02 24 -2.01632882e+02 6.45661367e+01 1.49822240e+02 25 -5.89040131e+01 4.19433876e+01 1.59172802e+01 26 -4.16026292e+01 5.38043129e+01 -3.46377927e+01 27 2.81359132e+01 7.06651902e+01 -9.00949152e+01 28 3.31275140e+01 3.65667953e+01 3.57115385e+01 29 1.10533643e+02 -3.71631078e+01 5.12890212e+01 30 -3.72242638e+01 1.05284149e+01 -1.00978161e+02 31 -3.05464255e+01 -7.34692655e+01 5.60444102e+01 32 1.37509372e+02 -1.67306650e+02 7.23042822e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1875798== Memcheck, a memory error detector ==1875798== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1875798== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1875798== Command: python runner2.py MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002 ==1875798== ==1875798== Mismatched free() / delete / delete [] ==1875798== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1875798== by 0x14BE8C41C: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD5F4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==1875798== Address 0x14b075310 is 0 bytes inside a block of size 1,024 alloc'd ==1875798== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1875798== by 0x14BE8BBA1: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD5F4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==1875798== ==1875798== Mismatched free() / delete / delete [] ==1875798== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1875798== by 0x14BE86DDD: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD5F51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==1875798== Address 0x14b0765a0 is 0 bytes inside a block of size 1,024 alloc'd ==1875798== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1875798== by 0x14BE86BBB: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD5F51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD60C23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD49DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== by 0x14BD4D59E: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-4db7a25c-7440-4163-9aba-7a0bf314c589-007-b1b7052d-85c7-4e5f-8707-9ad3e2d540ab/VC_561022993723_004-and-MO_356501945107_002-1683671154/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== 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) ==1875798== by 0x14B4F114B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==1875798== ==1875798== Conditional jump or move depends on uninitialised value(s) ==1875798== at 0x699E467: NpyIter_GetInnerFixedStrideArray (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==1875798== by 0x6A9AACC: execute_ufunc_loop (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==1875798== by 0x6AA3C47: ufunc_generic_fastcall (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==1875798== by 0x5F3C40: ??? (in /usr/bin/python3.8) ==1875798== by 0x5F3F04: PyObject_CallFunctionObjArgs (in /usr/bin/python3.8) ==1875798== by 0x69B0AA5: array_add (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==1875798== by 0x50F85E: PyNumber_Add (in /usr/bin/python3.8) ==1875798== by 0x56C1D8: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==1875798== by 0x5F6835: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==1875798== by 0x56BBDE: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==1875798== by 0x569CE9: _PyEval_EvalCodeWithName (in /usr/bin/python3.8) ==1875798== by 0x5F6A12: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==1875798== ==1875798== ==1875798== HEAP SUMMARY: ==1875798== in use at exit: 2,273,850 bytes in 1,710 blocks ==1875798== total heap usage: 104,391 allocs, 102,681 frees, 128,721,597 bytes allocated ==1875798== ==1875798== LEAK SUMMARY: ==1875798== definitely lost: 0 bytes in 0 blocks ==1875798== indirectly lost: 0 bytes in 0 blocks ==1875798== possibly lost: 188,754 bytes in 107 blocks ==1875798== still reachable: 2,085,064 bytes in 1,602 blocks ==1875798== of which reachable via heuristic: ==1875798== stdstring : 38 bytes in 1 blocks ==1875798== suppressed: 32 bytes in 1 blocks ==1875798== Rerun with --leak-check=full to see details of leaked memory ==1875798== ==1875798== Use --track-origins=yes to see where uninitialised values come from ==1875798== For lists of detected and suppressed errors, rerun with: -s ==1875798== ERROR SUMMARY: 40 errors from 3 contexts (suppressed: 18136 from 608) ================================================================================ 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.