!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Lee_2006_FeC__MO_856956178669_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 = -12.567902494825145 Forces: 1 -7.62163785e+00 4.47215430e-01 -3.83554623e+00 2 -2.78049803e+00 1.02470631e+01 -1.59353185e+01 3 -1.36772657e+00 -9.31721544e+00 1.53784431e+01 4 -8.39344511e+00 -4.33299643e+00 1.21039345e+00 5 1.08527161e+01 -7.37615119e+00 -2.79755615e+00 6 4.55136956e+00 -4.56115250e+00 -5.69703725e+00 7 -8.56913243e+00 3.84955314e-01 1.38631276e+01 8 -3.24064514e+00 -1.89254692e+01 3.32352945e+00 9 -7.33814518e+00 -5.16372008e+00 -1.53382698e+01 10 5.62835150e+00 1.65504081e+01 -1.42785849e+01 11 -1.44136410e+01 -2.26839631e+01 -3.18655758e+00 12 -1.66244373e+01 1.41016603e+01 7.71979849e+00 13 -8.00965920e+00 7.17836625e+00 -3.09845149e+01 14 8.48642884e+00 6.57637368e+00 -4.75111731e+00 15 3.88273368e+01 -5.07799684e+00 8.05031478e+00 16 -2.35056402e+00 3.00297143e+01 1.01254175e+00 17 -1.09254307e+01 -6.98260836e+00 -7.24579406e+00 18 8.13375576e+00 5.08957566e+00 -5.57260514e+00 19 6.04719356e+00 -9.63100399e+00 8.80983716e+00 20 -5.97220430e+00 7.09445907e+00 9.41913190e+00 21 -1.18035299e+01 -2.56449084e+01 -1.21431343e+01 22 3.19423555e+01 1.98759891e+01 -6.14619731e+00 23 -8.18384190e-01 -2.48620671e+00 6.06629836e+00 24 1.73389294e-01 7.57845308e+00 8.01535421e+00 25 -1.07728647e+00 -1.27885394e+01 -7.68237702e+00 26 7.79513675e+00 1.61264362e+01 -3.69415497e+00 27 -7.09165122e+00 -2.23609346e+00 -2.12707861e+00 28 -1.83415579e+01 1.06265655e+01 2.87472069e+01 29 -2.86911657e+00 -3.00810602e+01 1.24957098e+01 30 1.09387514e+01 7.82720149e+00 -2.67382644e+00 31 4.40221089e+00 -4.65707540e+00 1.29640914e+00 32 1.82969704e+00 1.22117241e+01 1.86815744e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -12.567902494825145 Forces: 1 -7.62163785e+00 4.47215430e-01 -3.83554623e+00 2 -2.78049803e+00 1.02470631e+01 -1.59353185e+01 3 -1.36772657e+00 -9.31721544e+00 1.53784431e+01 4 -8.39344511e+00 -4.33299643e+00 1.21039345e+00 5 1.08527161e+01 -7.37615119e+00 -2.79755615e+00 6 4.55136956e+00 -4.56115250e+00 -5.69703725e+00 7 -8.56913243e+00 3.84955314e-01 1.38631276e+01 8 -3.24064514e+00 -1.89254692e+01 3.32352945e+00 9 -7.33814518e+00 -5.16372008e+00 -1.53382698e+01 10 5.62835150e+00 1.65504081e+01 -1.42785849e+01 11 -1.44136410e+01 -2.26839631e+01 -3.18655758e+00 12 -1.66244373e+01 1.41016603e+01 7.71979849e+00 13 -8.00965920e+00 7.17836625e+00 -3.09845149e+01 14 8.48642884e+00 6.57637368e+00 -4.75111731e+00 15 3.88273368e+01 -5.07799684e+00 8.05031478e+00 16 -2.35056402e+00 3.00297143e+01 1.01254175e+00 17 -1.09254307e+01 -6.98260836e+00 -7.24579406e+00 18 8.13375576e+00 5.08957566e+00 -5.57260514e+00 19 6.04719356e+00 -9.63100399e+00 8.80983716e+00 20 -5.97220430e+00 7.09445907e+00 9.41913190e+00 21 -1.18035299e+01 -2.56449084e+01 -1.21431343e+01 22 3.19423555e+01 1.98759891e+01 -6.14619731e+00 23 -8.18384190e-01 -2.48620671e+00 6.06629836e+00 24 1.73389294e-01 7.57845308e+00 8.01535421e+00 25 -1.07728647e+00 -1.27885394e+01 -7.68237702e+00 26 7.79513675e+00 1.61264362e+01 -3.69415497e+00 27 -7.09165122e+00 -2.23609346e+00 -2.12707861e+00 28 -1.83415579e+01 1.06265655e+01 2.87472069e+01 29 -2.86911657e+00 -3.00810602e+01 1.24957098e+01 30 1.09387514e+01 7.82720149e+00 -2.67382644e+00 31 4.40221089e+00 -4.65707540e+00 1.29640914e+00 32 1.82969704e+00 1.22117241e+01 1.86815744e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -31.016169314609364 Forces: 1 -6.15214738e+00 -3.73902438e+00 -1.15593815e+01 2 5.01497166e+00 -3.96873645e+00 -1.03037396e+01 3 9.38977261e+00 -7.06864445e+00 3.74475528e+00 4 -8.55870126e+00 -4.53105955e+00 3.39963216e+00 5 2.77248536e+00 -3.12991312e+00 -2.04345651e+00 6 1.74369904e+00 -5.01168320e-01 -1.90151192e+00 7 4.19141291e+00 -7.25603242e+00 -2.27071480e+00 8 -4.27223668e+00 1.08887240e+00 -5.03002684e+00 9 -1.46186424e+01 4.33912310e+00 -1.38244346e+01 10 -3.51976698e+00 3.02817941e+00 -4.56854259e+00 11 6.99644746e+00 1.63144969e+00 1.19173423e+01 12 -6.24694653e+00 5.60559742e+00 -2.69692638e+00 13 -9.34320488e+00 -1.27779100e+01 -1.69192883e+01 14 1.71786085e+01 1.82571274e+01 -1.00258252e+01 15 1.21226656e+01 -1.52411376e+01 -7.51046935e+00 16 -3.61328978e+00 1.58765237e+01 8.38015453e+00 17 -7.92204501e+00 -5.74491209e+00 2.22571560e+00 18 2.98828613e+00 7.79978372e+00 -7.41989829e+00 19 4.00786442e+00 -1.61862921e+01 9.77974462e+00 20 -1.20819433e+01 8.89957425e+00 6.16961587e+00 21 -4.22047953e+00 -8.74036809e+00 -9.48786832e+00 22 8.09798470e+00 -5.67133002e+00 3.50918783e+00 23 1.27028939e+01 -4.22127374e+00 6.67084881e+00 24 7.19085980e-01 8.61215859e+00 6.98217082e+00 25 -5.17610846e+00 3.52943879e+00 7.11764110e+00 26 4.17460031e+00 3.46162291e+00 2.78416574e+00 27 2.36925781e+00 -2.84354505e+00 2.50216274e+00 28 -5.92773405e+00 3.32968185e+00 1.60369611e+00 29 -1.70134279e+01 -8.45620763e+00 7.02834349e+00 30 1.28468084e+01 1.74952478e+01 4.85382005e+00 31 3.49725501e+00 -1.90031666e+00 9.07039363e+00 32 -2.14742556e+00 9.02349072e+00 7.82269354e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -31.016169314609364 Forces: 1 -6.15214738e+00 -3.73902438e+00 -1.15593815e+01 2 5.01497166e+00 -3.96873645e+00 -1.03037396e+01 3 9.38977261e+00 -7.06864445e+00 3.74475528e+00 4 -8.55870126e+00 -4.53105955e+00 3.39963216e+00 5 2.77248536e+00 -3.12991312e+00 -2.04345651e+00 6 1.74369904e+00 -5.01168320e-01 -1.90151192e+00 7 4.19141291e+00 -7.25603242e+00 -2.27071480e+00 8 -4.27223668e+00 1.08887240e+00 -5.03002684e+00 9 -1.46186424e+01 4.33912310e+00 -1.38244346e+01 10 -3.51976698e+00 3.02817941e+00 -4.56854259e+00 11 6.99644746e+00 1.63144969e+00 1.19173423e+01 12 -6.24694653e+00 5.60559742e+00 -2.69692638e+00 13 -9.34320488e+00 -1.27779100e+01 -1.69192883e+01 14 1.71786085e+01 1.82571274e+01 -1.00258252e+01 15 1.21226656e+01 -1.52411376e+01 -7.51046935e+00 16 -3.61328978e+00 1.58765237e+01 8.38015453e+00 17 -7.92204501e+00 -5.74491209e+00 2.22571560e+00 18 2.98828613e+00 7.79978372e+00 -7.41989829e+00 19 4.00786442e+00 -1.61862921e+01 9.77974462e+00 20 -1.20819433e+01 8.89957425e+00 6.16961587e+00 21 -4.22047953e+00 -8.74036809e+00 -9.48786832e+00 22 8.09798470e+00 -5.67133002e+00 3.50918783e+00 23 1.27028939e+01 -4.22127374e+00 6.67084881e+00 24 7.19085980e-01 8.61215859e+00 6.98217082e+00 25 -5.17610846e+00 3.52943879e+00 7.11764110e+00 26 4.17460031e+00 3.46162291e+00 2.78416574e+00 27 2.36925781e+00 -2.84354505e+00 2.50216274e+00 28 -5.92773405e+00 3.32968185e+00 1.60369611e+00 29 -1.70134279e+01 -8.45620763e+00 7.02834349e+00 30 1.28468084e+01 1.74952478e+01 4.85382005e+00 31 3.49725501e+00 -1.90031666e+00 9.07039363e+00 32 -2.14742556e+00 9.02349072e+00 7.82269354e+00 MIXED STRUCTURE (pbc=False)-- Species = C Fe (Configuration in file "config-F-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -33.7496675791578 Forces: 1 -5.26010174e+00 -5.19035436e+00 -9.23919587e+00 2 -2.07085485e+00 1.41306891e+01 -2.43151738e+01 3 1.32993358e+01 -2.68264526e+01 1.89425565e-01 4 -1.76416971e+01 6.75136149e+00 -2.67002234e+00 5 6.46029112e+00 -4.17661675e+00 -7.45263328e+00 6 6.54471152e+00 -3.01071125e+00 -6.79353054e+00 7 4.53420266e+00 -6.56658035e-01 -2.29851975e+00 8 1.65021086e+01 -4.27216779e+00 -1.30127123e+01 9 -6.89285068e+00 5.14509441e+00 -1.11226579e+01 10 3.57269075e+00 6.88155529e+00 -5.57512093e+00 11 -9.99443764e-01 -3.13279487e+00 7.29545099e+00 12 -7.95827137e+00 1.02893155e+01 4.04463786e+00 13 5.73083938e+00 1.66538988e+00 -7.01866981e+00 14 1.22711118e+01 4.83017647e-01 -1.36406057e+01 15 8.72014186e+00 -8.21677860e+00 -5.98897651e+00 16 -1.55667248e+01 5.86750514e+00 5.60088520e+00 17 -1.83770209e+01 -1.04128075e+01 2.26934975e+01 18 -1.14225720e+01 3.52281760e+00 1.84449098e+01 19 2.87040081e+00 -7.16555877e+00 4.91277975e+00 20 -6.18107249e+00 -9.12771685e+00 1.06609505e+01 21 -4.62976353e+00 -1.90029259e+01 -3.69156561e+00 22 1.78144211e+01 1.77472974e+01 -1.61564434e+01 23 1.08069736e+01 -1.24849738e+01 1.19560262e+01 24 -1.62734595e+01 6.19087240e+00 2.24434314e+01 25 -6.90459146e+00 4.57401995e+00 -1.35657247e+01 26 -3.90849252e+00 1.40997421e+01 4.06553177e-01 27 7.05462069e+00 -5.33954938e-01 6.44388755e+00 28 -2.30457835e-02 5.81934803e+00 5.65608434e+00 29 -9.09060546e-01 -2.36768427e+00 7.92514763e+00 30 5.26974904e+00 1.37418435e+01 3.43226360e+00 31 6.28888543e+00 -5.50826723e+00 4.96814088e+00 32 -2.72146111e+00 5.17655414e+00 5.46748048e+00 MIXED STRUCTURE (pbc=True)-- Species = C Fe (Configuration in file "config-T-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -45.74036974758365 Forces: 1 -1.12405745e+01 5.73501468e-01 -8.79485076e+00 2 -4.53778120e+00 7.45705444e+00 -2.11301449e+01 3 1.59878164e+01 -5.82812055e+00 4.06298654e+00 4 -2.10941507e+01 3.72966254e+00 4.52015164e-01 5 1.89359659e+01 4.06695993e+00 -1.21677058e+01 6 6.17106806e+00 -1.90832932e+00 -7.69759376e+00 7 -8.94168323e+00 1.29619373e-01 -1.15435480e+01 8 1.65239992e+01 -3.23437454e+00 -1.15560781e+01 9 -9.10584820e+00 6.03315593e+00 -7.60571198e+00 10 -1.64597636e+00 -1.17945007e+01 -1.29768386e+01 11 2.29455865e+00 -1.31321316e+00 5.94404004e+00 12 -1.04953416e+01 -7.00673208e+00 4.41565325e+00 13 8.04401736e+00 5.73758800e+00 -2.50285450e+00 14 1.44578005e+01 2.74682068e+00 -1.22004484e+01 15 6.16969209e+00 -8.35446625e+00 -8.39722293e+00 16 -1.36716731e+01 3.95731317e+00 7.27832174e+00 17 -5.18517914e+00 -2.47939685e+00 2.97167487e+01 18 -1.02429042e+01 6.30032987e+00 1.86351019e+01 19 5.71303627e+00 -3.20883602e+00 4.67402639e+00 20 -5.54178759e+00 -6.81065446e+00 1.03395532e+01 21 -1.93144483e+00 -2.12486687e+01 -4.12908306e+00 22 1.45985503e+01 1.85668560e+01 -1.33421540e+01 23 8.48213482e+00 -1.07296002e+01 1.13746011e+01 24 -1.36116891e+01 9.53666192e+00 2.19627343e+01 25 -2.57347300e+00 3.69922479e+00 -1.46943427e+01 26 -3.77921894e+00 4.82632449e+00 4.40618513e+00 27 7.38133748e+00 -1.74831676e+00 -4.14086750e+00 28 7.98381869e-01 2.54137282e+00 7.82961567e+00 29 -1.60156240e+00 -3.68185054e+00 6.99726862e+00 30 1.90775228e+00 1.32373010e+01 1.65390230e+00 31 1.24648692e+00 -7.44455382e+00 7.08473353e+00 32 -3.51231012e+00 3.65186750e+00 6.05195757e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==156262== Memcheck, a memory error detector ==156262== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==156262== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==156262== Command: python runner2.py MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==156262== ==156262== Mismatched free() / delete / delete [] ==156262== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==156262== by 0x11C68841C: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55B4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==156262== Address 0x91f6e530 is 0 bytes inside a block of size 1,024 alloc'd ==156262== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==156262== by 0x11C687BA1: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55B4EF: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==156262== ==156262== Mismatched free() / delete / delete [] ==156262== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==156262== by 0x11C682DDD: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55B51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==156262== Address 0x91f6f810 is 0 bytes inside a block of size 1,024 alloc'd ==156262== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==156262== by 0x11C682BBB: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55B51A: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C55CC23: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C545DB7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== by 0x11C54959E: ModelDriverCreateRoutine (in /work2/08773/bwaters/stampede2/bwaters/job-925ab0b5-323c-4dc1-a967-bc4ec5b91f87-007-5d40a648-58a7-4e27-a049-66b066f92eeb/VC_561022993723_004-and-MO_856956178669_002-1683678252/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_002/libkim-api-model-driver.so) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== 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) ==156262== by 0x11BCED14B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:939) ==156262== ==156262== Conditional jump or move depends on uninitialised value(s) ==156262== at 0x659E467: NpyIter_GetInnerFixedStrideArray (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==156262== by 0x669AACC: execute_ufunc_loop (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==156262== by 0x66A3C47: ufunc_generic_fastcall (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==156262== by 0x5F3C40: ??? (in /usr/bin/python3.8) ==156262== by 0x5F3F04: PyObject_CallFunctionObjArgs (in /usr/bin/python3.8) ==156262== by 0x65B0AA5: array_add (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==156262== by 0x50F85E: PyNumber_Add (in /usr/bin/python3.8) ==156262== by 0x56C1D8: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==156262== by 0x5F6835: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==156262== by 0x56BBDE: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==156262== by 0x569CE9: _PyEval_EvalCodeWithName (in /usr/bin/python3.8) ==156262== by 0x5F6A12: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==156262== ==156262== ==156262== HEAP SUMMARY: ==156262== in use at exit: 2,273,850 bytes in 1,710 blocks ==156262== total heap usage: 104,436 allocs, 102,726 frees, 180,697,199 bytes allocated ==156262== ==156262== LEAK SUMMARY: ==156262== definitely lost: 0 bytes in 0 blocks ==156262== indirectly lost: 0 bytes in 0 blocks ==156262== possibly lost: 188,754 bytes in 107 blocks ==156262== still reachable: 2,085,064 bytes in 1,602 blocks ==156262== of which reachable via heuristic: ==156262== stdstring : 38 bytes in 1 blocks ==156262== suppressed: 32 bytes in 1 blocks ==156262== Rerun with --leak-check=full to see details of leaked memory ==156262== ==156262== Use --track-origins=yes to see where uninitialised values come from ==156262== For lists of detected and suppressed errors, rerun with: -s ==156262== ERROR SUMMARY: 40 errors from 3 contexts (suppressed: 17247 from 558) ================================================================================ 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.