!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LiyanageKimHouze_2014_FeC__MO_075279800195_002 Supported species : C Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -115.8753019427367 Forces: 1 -3.51416038e+00 -5.50619873e+00 -3.73495357e+00 2 -1.13219632e+01 1.28389987e+01 8.70561440e-01 3 -7.31844520e-01 -3.20990210e-01 3.07984486e+00 4 -3.14381402e-01 5.91946386e+00 1.60166827e+00 5 1.63702839e+01 -1.06094869e+01 7.93051883e-02 6 -1.64387907e+00 -2.17416840e+00 2.45997243e+00 7 -7.74383881e+00 -1.12324967e+01 -1.92428354e+01 8 -6.14951111e+00 -1.66651192e+01 -3.89111440e-01 9 -2.14126225e-01 -2.79768694e+00 -2.10352314e+00 10 1.00610521e+00 5.02470116e+00 -6.00406338e+00 11 -8.20353812e+00 -5.62437072e+00 3.22789985e+00 12 -3.04238290e+00 2.62485275e+00 2.88135400e+00 13 -1.48998242e+01 -1.67939324e+01 -2.82026819e+01 14 1.88354323e+01 2.06434849e+01 -2.07610856e+01 15 2.07426833e+01 -1.31121539e+01 7.93343096e+00 16 -2.15328968e+01 1.35731136e+01 9.60948896e+00 17 -1.69159153e+01 -1.36372951e+01 -4.08866357e+01 18 -1.09501143e+00 5.33083509e+00 -8.10108368e+00 19 4.79920810e+01 -3.37965011e+01 1.88760057e+01 20 -2.73305633e+01 4.36776624e+01 2.81131462e+01 21 -1.77548103e+00 -4.46618790e-01 4.80303782e+00 22 8.43400340e+00 1.37229400e+01 1.75649666e+01 23 -3.44569061e+00 2.73376243e+00 -2.62680408e+00 24 1.89257945e+00 -3.08333292e+00 -1.91696754e+00 25 -9.11523708e+00 -6.27364608e+00 -8.81355341e+00 26 4.39904156e+00 8.05559482e+00 -2.76128420e+00 27 2.02390658e+01 -1.69124584e+01 1.09134768e+01 28 -2.00720251e+01 1.61373006e+01 2.02274533e+00 29 -4.16432974e+00 -8.92071981e+00 4.94974340e+00 30 2.15701977e+01 1.67950451e+01 2.45424596e+01 31 -1.85189985e+00 9.21299200e-01 -1.74768378e+00 32 3.59702666e+00 -9.18783811e-02 3.76315935e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -115.8753019427367 Forces: 1 -3.51416038e+00 -5.50619873e+00 -3.73495357e+00 2 -1.13219632e+01 1.28389987e+01 8.70561440e-01 3 -7.31844520e-01 -3.20990210e-01 3.07984486e+00 4 -3.14381402e-01 5.91946386e+00 1.60166827e+00 5 1.63702839e+01 -1.06094869e+01 7.93051883e-02 6 -1.64387907e+00 -2.17416840e+00 2.45997243e+00 7 -7.74383881e+00 -1.12324967e+01 -1.92428354e+01 8 -6.14951111e+00 -1.66651192e+01 -3.89111440e-01 9 -2.14126225e-01 -2.79768694e+00 -2.10352314e+00 10 1.00610521e+00 5.02470116e+00 -6.00406338e+00 11 -8.20353812e+00 -5.62437072e+00 3.22789985e+00 12 -3.04238290e+00 2.62485275e+00 2.88135400e+00 13 -1.48998242e+01 -1.67939324e+01 -2.82026819e+01 14 1.88354323e+01 2.06434849e+01 -2.07610856e+01 15 2.07426833e+01 -1.31121539e+01 7.93343096e+00 16 -2.15328968e+01 1.35731136e+01 9.60948896e+00 17 -1.69159153e+01 -1.36372951e+01 -4.08866357e+01 18 -1.09501143e+00 5.33083509e+00 -8.10108368e+00 19 4.79920810e+01 -3.37965011e+01 1.88760057e+01 20 -2.73305633e+01 4.36776624e+01 2.81131462e+01 21 -1.77548103e+00 -4.46618790e-01 4.80303782e+00 22 8.43400340e+00 1.37229400e+01 1.75649666e+01 23 -3.44569061e+00 2.73376243e+00 -2.62680408e+00 24 1.89257945e+00 -3.08333292e+00 -1.91696754e+00 25 -9.11523708e+00 -6.27364608e+00 -8.81355341e+00 26 4.39904156e+00 8.05559482e+00 -2.76128420e+00 27 2.02390658e+01 -1.69124584e+01 1.09134768e+01 28 -2.00720251e+01 1.61373006e+01 2.02274533e+00 29 -4.16432974e+00 -8.92071981e+00 4.94974340e+00 30 2.15701977e+01 1.67950451e+01 2.45424596e+01 31 -1.85189985e+00 9.21299200e-01 -1.74768378e+00 32 3.59702666e+00 -9.18783811e-02 3.76315935e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 162.7892169809396 Forces: 1 -5.23626673e+01 -1.76070976e+02 -1.06004619e+02 2 -6.22386288e+00 6.51995976e+01 -4.08701650e+01 3 -5.55068470e+01 3.56698169e+00 -8.49641078e+01 4 -2.98373415e+01 1.30321652e+02 1.28849164e+02 5 7.00284148e+01 -4.30202647e+01 -3.70304411e+00 6 4.21339771e+01 -3.75453354e+01 -9.51358256e-01 7 -2.02883984e-01 -5.57146983e-01 -2.93896243e-01 8 -1.80159578e+01 -2.32802366e+01 -1.87323905e+01 9 -3.15357094e+01 2.37425777e+00 -3.80461428e+01 10 3.22049526e+01 1.36216411e+01 -2.63689806e+01 11 2.69052532e+01 3.59917141e+01 -2.54932581e+01 12 -3.44361494e+01 1.70276364e+01 2.44833327e+01 13 -7.44674337e+01 -6.33752355e+00 -2.15011095e+01 14 6.81211280e+01 4.39112470e+01 -5.90486480e+01 15 5.34497872e+01 -3.93459089e+01 -3.82548530e+00 16 -6.52215672e+01 6.34452246e+01 3.19253067e+01 17 -2.80091332e+01 -2.50149585e+01 -2.07777354e+00 18 3.74887571e+01 -3.90992606e+01 4.90498676e+01 19 6.90847473e+00 -1.75987950e+00 1.37766162e+01 20 -1.05961328e+01 -1.79838021e+01 2.90120582e+01 21 7.19375233e+01 -2.69589220e+01 7.35322726e+01 22 2.18401799e+01 -1.79671867e+01 2.09291240e+01 23 5.09276743e+01 -3.78504857e+01 -4.25377496e+00 24 -5.85317808e+01 2.54390466e+01 8.23426553e+00 25 -3.74645401e+01 1.24843605e+01 -2.55061272e+01 26 -1.81140419e+01 5.86120572e+01 -4.66778563e+00 27 1.88889669e+00 -5.23702585e+00 2.57287133e+01 28 -1.71855398e+01 3.02355508e+01 2.26383337e+01 29 3.44335154e+01 -3.11947479e+01 1.00489395e+01 30 1.57127924e+01 1.53623026e+01 1.69015277e+01 31 8.60023458e+00 1.03087067e+01 3.75122646e+00 32 -4.86997281e+00 1.32168466e+00 7.44791759e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 162.7892169809396 Forces: 1 -5.23626673e+01 -1.76070976e+02 -1.06004619e+02 2 -6.22386288e+00 6.51995976e+01 -4.08701650e+01 3 -5.55068470e+01 3.56698169e+00 -8.49641078e+01 4 -2.98373415e+01 1.30321652e+02 1.28849164e+02 5 7.00284148e+01 -4.30202647e+01 -3.70304411e+00 6 4.21339771e+01 -3.75453354e+01 -9.51358256e-01 7 -2.02883984e-01 -5.57146983e-01 -2.93896243e-01 8 -1.80159578e+01 -2.32802366e+01 -1.87323905e+01 9 -3.15357094e+01 2.37425777e+00 -3.80461428e+01 10 3.22049526e+01 1.36216411e+01 -2.63689806e+01 11 2.69052532e+01 3.59917141e+01 -2.54932581e+01 12 -3.44361494e+01 1.70276364e+01 2.44833327e+01 13 -7.44674337e+01 -6.33752355e+00 -2.15011095e+01 14 6.81211280e+01 4.39112470e+01 -5.90486480e+01 15 5.34497872e+01 -3.93459089e+01 -3.82548530e+00 16 -6.52215672e+01 6.34452246e+01 3.19253067e+01 17 -2.80091332e+01 -2.50149585e+01 -2.07777354e+00 18 3.74887571e+01 -3.90992606e+01 4.90498676e+01 19 6.90847473e+00 -1.75987950e+00 1.37766162e+01 20 -1.05961328e+01 -1.79838021e+01 2.90120582e+01 21 7.19375233e+01 -2.69589220e+01 7.35322726e+01 22 2.18401799e+01 -1.79671867e+01 2.09291240e+01 23 5.09276743e+01 -3.78504857e+01 -4.25377496e+00 24 -5.85317808e+01 2.54390466e+01 8.23426553e+00 25 -3.74645401e+01 1.24843605e+01 -2.55061272e+01 26 -1.81140419e+01 5.86120572e+01 -4.66778563e+00 27 1.88889669e+00 -5.23702585e+00 2.57287133e+01 28 -1.71855398e+01 3.02355508e+01 2.26383337e+01 29 3.44335154e+01 -3.11947479e+01 1.00489395e+01 30 1.57127924e+01 1.53623026e+01 1.69015277e+01 31 8.60023458e+00 1.03087067e+01 3.75122646e+00 32 -4.86997281e+00 1.32168466e+00 7.44791759e+00 MIXED STRUCTURE (pbc=False)-- Species = C Fe (Configuration in file "config-F-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -42.033441336666776 Forces: 1 -3.33629136e+01 -2.94389191e+01 8.41502069e+00 2 4.24598099e+01 3.44556156e+01 -4.02501363e+01 3 5.46332792e+01 -3.51355559e+01 -5.56208031e+01 4 -3.41500709e+01 9.14563363e+00 4.78088601e+00 5 -1.22857746e+01 -2.27192271e+01 -5.29992649e+01 6 3.29720188e+00 -2.56712096e+01 -2.02172801e+01 7 2.41286843e+01 -4.98825685e+00 2.79725352e+01 8 -5.65897940e+00 2.26431917e+01 3.39735253e+01 9 -1.90642499e+01 -4.93010125e+01 -2.25035914e+01 10 4.26970377e+01 2.31199200e+01 -2.31271078e+01 11 9.59882425e+00 -3.23105924e+01 -1.96610237e+01 12 -2.95683530e+01 3.31939991e+01 4.19586716e+01 13 -2.80041534e+01 5.86441238e+00 -2.72240866e+01 14 -1.40757095e+00 -2.28246293e+00 2.32537358e+00 15 2.79760270e+01 3.42463075e+01 3.44633110e+01 16 2.48887859e+01 1.01722457e+01 -2.38499849e+01 17 -6.37494911e+01 -6.48599228e+00 5.64013223e+01 18 1.17416356e+01 1.20792971e+01 -5.68802333e+00 19 2.35094599e+01 -1.42645516e+01 1.98743521e+01 20 -1.39765844e+01 1.07701682e+01 6.87943969e+00 21 5.94591870e+00 -2.85745178e+01 -1.59789160e+01 22 6.00349697e+00 -1.24200714e+00 2.96604402e+00 23 -4.14036285e-01 -1.62545120e-01 -4.03497633e+00 24 -8.43410871e+00 2.72105393e+01 2.26461902e+01 25 -8.07756271e+00 5.67433788e+00 2.83309588e+00 26 -2.54660748e+01 3.75352835e+01 4.08780637e+01 27 1.67136603e+01 -1.93203818e+01 3.62846339e+00 28 -1.47767100e+01 1.61037055e+01 1.41032635e-01 29 1.99989461e+00 -8.97478990e+00 -4.39032270e+00 30 -7.41720724e-01 -1.70375164e+00 -7.06419486e-02 31 -5.44470300e-01 -8.74987355e-01 -1.60830471e+00 32 4.08910863e+00 1.23610390e+00 7.08713665e+00 MIXED STRUCTURE (pbc=True)-- Species = C Fe (Configuration in file "config-T-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -27.156606034361907 Forces: 1 -2.86201020e+01 -3.17723975e+01 3.79393709e+00 2 4.06109524e+01 3.45274869e+01 -3.84956591e+01 3 4.23695351e+01 -1.58007133e+01 -6.18706626e+01 4 -1.80499048e+01 8.64528748e+00 -7.04946205e+00 5 -9.46675513e+00 -2.09760758e+01 -4.97624288e+01 6 2.73241650e+00 -2.34192503e+01 -1.98151317e+01 7 2.61324231e+01 1.09039579e-01 2.85050129e+01 8 -8.57792624e+00 2.30851182e+01 3.24906272e+01 9 -1.90773876e+01 -5.28718276e+01 -2.02075122e+01 10 3.91874647e+01 2.55010252e+01 -1.93218536e+01 11 9.43784409e+00 -3.23599823e+01 -1.99097039e+01 12 -2.69160195e+01 2.90550262e+01 4.41555546e+01 13 -2.34483790e+01 5.87340400e+00 -2.39655232e+01 14 -1.96203059e+00 -7.21207831e+00 -1.31754427e+00 15 2.53028522e+01 3.56693164e+01 3.49377025e+01 16 3.14867147e+01 -4.45799788e+00 -2.65524451e+01 17 -6.30244659e+01 -6.07263808e+00 5.58645631e+01 18 1.08525118e+01 1.13778736e+01 -5.99929796e+00 19 2.42935028e+01 -1.27765898e+01 2.05486044e+01 20 -1.43892536e+01 9.76177866e+00 6.49427646e+00 21 -4.84792893e+00 -4.23907409e+00 -2.12485229e+01 22 -2.00304559e+01 1.03672643e+00 1.45247002e+01 23 8.27588938e-01 3.26628122e-01 -4.35347886e+00 24 -7.14159292e+00 2.64475767e+01 1.92463243e+01 25 2.29471357e+00 9.43323019e+00 2.80697480e+00 26 -2.10209494e+01 2.26052317e+01 4.95503897e+01 27 1.24186428e+01 -2.09393904e+01 -3.22404828e+00 28 -1.73466919e+01 1.89346767e+01 -3.38261913e+00 29 1.07944188e+00 -8.06888564e+00 -1.93818024e+00 30 1.29209960e+01 -1.72182412e+01 2.96099648e+00 31 -1.36207937e+00 -1.98476954e+00 2.97847795e+00 32 3.33432230e+00 -2.21951434e+00 9.55593226e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==71454== Memcheck, a memory error detector ==71454== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==71454== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==71454== Command: python runner2.py MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==71454== ==71454== Mismatched free() / delete / delete [] ==71454== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==71454== by 0x11C68841C: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55B4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11BDC1F1E: 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) ==71454== by 0x11BDC2E18: 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) ==71454== by 0x11BDC7762: 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) ==71454== by 0x11BD77246: 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) ==71454== by 0x11BCD7647: 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) ==71454== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==71454== Address 0x90ef58f0 is 0 bytes inside a block of size 1,024 alloc'd ==71454== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==71454== by 0x11C687BA1: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55B4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11BDC1F1E: 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) ==71454== by 0x11BDC2E18: 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) ==71454== by 0x11BDC7762: 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) ==71454== by 0x11BD77246: 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) ==71454== by 0x11BCD7647: 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) ==71454== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==71454== ==71454== Mismatched free() / delete / delete [] ==71454== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==71454== by 0x11C682DDD: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55B51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11BDC1F1E: 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) ==71454== by 0x11BDC2E18: 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) ==71454== by 0x11BDC7762: 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) ==71454== by 0x11BD77246: 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) ==71454== by 0x11BCD7647: 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) ==71454== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==71454== Address 0x4c8f720 is 0 bytes inside a block of size 1,024 alloc'd ==71454== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==71454== by 0x11C682BBB: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55B51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-1a580f3a-1290-4a0f-9380-e83f7786951f-007-da97572f-ecdb-4944-8f76-7b14549a5771/VC_561022993723_004-and-MO_075279800195_002-1683679864/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==71454== by 0x11BDC1F1E: 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) ==71454== by 0x11BDC2E18: 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) ==71454== by 0x11BDC7762: 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) ==71454== by 0x11BD77246: 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) ==71454== by 0x11BCD7647: 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) ==71454== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==71454== ==71454== Conditional jump or move depends on uninitialised value(s) ==71454== at 0x659E467: NpyIter_GetInnerFixedStrideArray (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==71454== by 0x669AACC: execute_ufunc_loop (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==71454== by 0x66A3C47: ufunc_generic_fastcall (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==71454== by 0x5F3C40: ??? (in /usr/bin/python3.8) ==71454== by 0x5F3F04: PyObject_CallFunctionObjArgs (in /usr/bin/python3.8) ==71454== by 0x65B0AA5: array_add (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==71454== by 0x50F85E: PyNumber_Add (in /usr/bin/python3.8) ==71454== by 0x56C1D8: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==71454== by 0x5F6835: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==71454== by 0x56BBDE: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==71454== by 0x569CE9: _PyEval_EvalCodeWithName (in /usr/bin/python3.8) ==71454== by 0x5F6A12: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==71454== ==71454== ==71454== HEAP SUMMARY: ==71454== in use at exit: 2,273,850 bytes in 1,710 blocks ==71454== total heap usage: 104,543 allocs, 102,833 frees, 180,806,084 bytes allocated ==71454== ==71454== LEAK SUMMARY: ==71454== definitely lost: 0 bytes in 0 blocks ==71454== indirectly lost: 0 bytes in 0 blocks ==71454== possibly lost: 188,754 bytes in 107 blocks ==71454== still reachable: 2,085,064 bytes in 1,602 blocks ==71454== of which reachable via heuristic: ==71454== stdstring : 38 bytes in 1 blocks ==71454== suppressed: 32 bytes in 1 blocks ==71454== Rerun with --leak-check=full to see details of leaked memory ==71454== ==71454== Use --track-origins=yes to see where uninitialised values come from ==71454== For lists of detected and suppressed errors, rerun with: -s ==71454== ERROR SUMMARY: 40 errors from 3 contexts (suppressed: 17102 from 580) ================================================================================ 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.