Enter a model name: === Verification check vc-memory-leak start (2022-11-30 10:16:22) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 Supported species : Cd Te Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 544.5812012166995 Forces: 1 -1.41201553e+01 -4.67357666e+01 -3.74737044e+01 2 -1.57243821e+01 1.20478847e+01 -3.72882084e+01 3 1.19496501e+01 -3.00501973e+01 -1.07148297e+01 4 -2.72591461e+01 3.11040741e+01 2.98831030e+01 5 1.05966843e+01 -4.84577108e+01 -2.02777186e+01 6 2.54312129e+01 3.80412740e+00 -3.22876668e+01 7 2.75995753e+01 -8.00024559e+01 -5.81889728e+01 8 -5.58711079e+01 -5.31334211e+01 1.05100970e+01 9 -4.27559028e+01 3.01223590e-01 -4.95265211e+01 10 -1.93088001e+01 6.40964950e+01 -5.77506497e+01 11 -2.54805417e+01 -3.99341276e+01 4.09641617e+01 12 -2.74217364e+01 3.27942855e+01 -7.59557637e+00 13 -1.57934589e+00 -1.30162911e+01 -1.17439810e+02 14 2.57201237e+01 2.63930876e+01 -1.88900293e+01 15 1.14908321e+02 1.06631604e+01 1.59446433e+01 16 1.58143493e+01 8.21345734e+01 3.21790901e+01 17 -5.01218633e+01 -2.58777250e+01 -4.78512167e+00 18 1.85326480e+01 3.47496228e+01 -1.60928175e+01 19 1.01736008e+01 -4.46822297e+01 3.29869577e+01 20 -2.78050371e+01 1.41006295e+01 2.92124853e+01 21 -3.05505129e+01 -3.38230046e+01 1.77378728e+01 22 5.75060240e+01 5.05193928e+01 5.80585678e+01 23 1.65754242e+01 -8.68389149e+00 2.20895220e+01 24 8.05047844e+00 6.34798801e+00 2.39811626e+01 25 -4.31946966e+01 -3.32139337e+01 -1.99129138e+01 26 -1.19005411e+01 6.15658461e+01 -2.38833499e+01 27 3.58545407e+01 -7.74556165e+01 5.48834574e+01 28 -7.40275763e+01 6.97960027e+01 2.98091083e+01 29 -1.85053532e+01 -3.31008404e+01 1.89320418e+01 30 3.23418785e+01 3.82803117e+01 1.46306689e+01 31 4.80475864e+01 -1.44740122e+01 3.28811443e+01 32 2.65246014e+01 4.39425187e+01 4.74238055e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 544.5812012166995 Forces: 1 -1.41201553e+01 -4.67357666e+01 -3.74737044e+01 2 -1.57243821e+01 1.20478847e+01 -3.72882084e+01 3 1.19496501e+01 -3.00501973e+01 -1.07148297e+01 4 -2.72591461e+01 3.11040741e+01 2.98831030e+01 5 1.05966843e+01 -4.84577108e+01 -2.02777186e+01 6 2.54312129e+01 3.80412740e+00 -3.22876668e+01 7 2.75995753e+01 -8.00024559e+01 -5.81889728e+01 8 -5.58711079e+01 -5.31334211e+01 1.05100970e+01 9 -4.27559028e+01 3.01223590e-01 -4.95265211e+01 10 -1.93088001e+01 6.40964950e+01 -5.77506497e+01 11 -2.54805417e+01 -3.99341276e+01 4.09641617e+01 12 -2.74217364e+01 3.27942855e+01 -7.59557637e+00 13 -1.57934589e+00 -1.30162911e+01 -1.17439810e+02 14 2.57201237e+01 2.63930876e+01 -1.88900293e+01 15 1.14908321e+02 1.06631604e+01 1.59446433e+01 16 1.58143493e+01 8.21345734e+01 3.21790901e+01 17 -5.01218633e+01 -2.58777250e+01 -4.78512167e+00 18 1.85326480e+01 3.47496228e+01 -1.60928175e+01 19 1.01736008e+01 -4.46822297e+01 3.29869577e+01 20 -2.78050371e+01 1.41006295e+01 2.92124853e+01 21 -3.05505129e+01 -3.38230046e+01 1.77378728e+01 22 5.75060240e+01 5.05193928e+01 5.80585678e+01 23 1.65754242e+01 -8.68389149e+00 2.20895220e+01 24 8.05047844e+00 6.34798801e+00 2.39811626e+01 25 -4.31946966e+01 -3.32139337e+01 -1.99129138e+01 26 -1.19005411e+01 6.15658461e+01 -2.38833499e+01 27 3.58545407e+01 -7.74556165e+01 5.48834574e+01 28 -7.40275763e+01 6.97960027e+01 2.98091083e+01 29 -1.85053532e+01 -3.31008404e+01 1.89320418e+01 30 3.23418785e+01 3.82803117e+01 1.46306689e+01 31 4.80475864e+01 -1.44740122e+01 3.28811443e+01 32 2.65246014e+01 4.39425187e+01 4.74238055e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 936.959906942296 Forces: 1 -4.70789308e+01 -3.29318773e+01 -3.17929759e+01 2 -3.01378490e+01 -2.11908535e+01 -1.15085051e+02 3 -3.61343029e+00 -7.31267649e+01 1.59644199e+01 4 -1.01256361e+02 -2.49574801e+01 2.84525250e+00 5 1.32215257e+01 -5.75311951e+01 -6.66857889e+01 6 4.72903428e+01 8.76169988e+00 -3.12125843e+01 7 4.03849060e+01 -3.63715323e+01 5.73560982e+00 8 5.39471889e+01 -1.08889611e+01 4.64611235e+01 9 -6.53809443e+01 -1.17887859e+00 -5.33693516e+01 10 -3.97063095e+01 9.97639259e+01 -5.45171382e+01 11 1.75877751e+00 3.01009285e+01 1.58741709e+01 12 -7.39316470e+01 8.78215523e+01 -7.05328768e+01 13 5.72599420e+01 -3.52856725e+01 -8.39014804e+01 14 4.02839393e+01 2.54434990e+01 -3.02331940e+01 15 6.10730686e+01 4.35755980e+00 -2.24389269e-01 16 2.11331541e+01 7.49286838e+01 2.87668129e+01 17 -5.98595343e+01 -4.04929010e+01 -3.40750295e+01 18 2.32749157e+01 -3.34881137e+01 1.15000417e+01 19 3.47212588e+01 -4.84280590e+01 5.40044059e+01 20 -5.41543436e+01 1.31397551e+01 6.51314484e+01 21 7.20880209e+00 -4.05142548e+01 9.45170633e+00 22 5.21238966e+01 -9.41766393e+00 -1.08160245e+01 23 2.00430420e+01 -2.01700713e+01 1.55853149e+01 24 -4.69356345e+00 -1.47456905e+01 5.02912802e+01 25 -7.91069046e+01 -5.67165998e+01 3.95238070e+01 26 4.89890803e+01 9.59590822e+01 2.04621004e+01 27 -4.03601207e+00 1.33957175e+01 5.99269740e+01 28 -4.76569638e+01 3.03625494e+01 6.72064157e+01 29 2.60288904e+01 6.40340703e+00 2.07826688e+01 30 4.71474031e+01 3.52537797e+01 -2.76560768e+01 31 4.00512349e+01 -7.03589421e+00 3.63382292e+01 32 -2.53285750e+01 3.87803236e+01 4.42501789e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 936.959906942296 Forces: 1 -4.70789308e+01 -3.29318773e+01 -3.17929759e+01 2 -3.01378490e+01 -2.11908535e+01 -1.15085051e+02 3 -3.61343029e+00 -7.31267649e+01 1.59644199e+01 4 -1.01256361e+02 -2.49574801e+01 2.84525250e+00 5 1.32215257e+01 -5.75311951e+01 -6.66857889e+01 6 4.72903428e+01 8.76169988e+00 -3.12125843e+01 7 4.03849060e+01 -3.63715323e+01 5.73560982e+00 8 5.39471889e+01 -1.08889611e+01 4.64611235e+01 9 -6.53809443e+01 -1.17887859e+00 -5.33693516e+01 10 -3.97063095e+01 9.97639259e+01 -5.45171382e+01 11 1.75877751e+00 3.01009285e+01 1.58741709e+01 12 -7.39316470e+01 8.78215523e+01 -7.05328768e+01 13 5.72599420e+01 -3.52856725e+01 -8.39014804e+01 14 4.02839393e+01 2.54434990e+01 -3.02331940e+01 15 6.10730686e+01 4.35755980e+00 -2.24389269e-01 16 2.11331541e+01 7.49286838e+01 2.87668129e+01 17 -5.98595343e+01 -4.04929010e+01 -3.40750295e+01 18 2.32749157e+01 -3.34881137e+01 1.15000417e+01 19 3.47212588e+01 -4.84280590e+01 5.40044059e+01 20 -5.41543436e+01 1.31397551e+01 6.51314484e+01 21 7.20880209e+00 -4.05142548e+01 9.45170633e+00 22 5.21238966e+01 -9.41766393e+00 -1.08160245e+01 23 2.00430420e+01 -2.01700713e+01 1.55853149e+01 24 -4.69356345e+00 -1.47456905e+01 5.02912802e+01 25 -7.91069046e+01 -5.67165998e+01 3.95238070e+01 26 4.89890803e+01 9.59590822e+01 2.04621004e+01 27 -4.03601207e+00 1.33957175e+01 5.99269740e+01 28 -4.76569638e+01 3.03625494e+01 6.72064157e+01 29 2.60288904e+01 6.40340703e+00 2.07826688e+01 30 4.71474031e+01 3.52537797e+01 -2.76560768e+01 31 4.00512349e+01 -7.03589421e+00 3.63382292e+01 32 -2.53285750e+01 3.87803236e+01 4.42501789e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 78.01811257451043 Forces: 1 -8.69441379e+00 -1.16345544e+01 -7.35796585e+00 2 5.19672336e+00 5.28266216e+00 -1.09206776e+01 3 -5.75253625e+00 -8.03209219e+00 1.53187262e+00 4 -6.77074942e+00 3.40921346e+00 4.57183243e+00 5 -3.69789071e+00 -1.03859614e+01 -9.20579434e+00 6 8.77230383e+00 4.81673440e+00 -1.25992239e+01 7 9.98768603e+00 -1.15105442e+01 3.76287708e+00 8 -5.72940426e+00 3.48522096e+00 6.59429875e+00 9 -1.03115237e+01 -1.06130132e+00 -9.37718695e+00 10 -2.95010300e+00 2.04031627e+01 -1.48137700e+01 11 -1.90910220e+00 -9.98317937e+00 1.14653600e+01 12 -4.46156059e+00 7.38268748e+00 -6.91430171e-01 13 5.57573346e+00 -6.43810043e+00 -1.24546403e+01 14 2.24724407e+00 3.33304193e+00 -2.67636722e+00 15 9.19733760e+00 1.74439592e+00 3.44881006e+00 16 7.84288701e+00 9.82408513e+00 3.96390937e+00 17 -4.42485305e+00 -6.17570056e+00 -6.06849427e-01 18 9.98217993e+00 -4.37585085e+00 -6.82415081e+00 19 -6.27358307e+00 -8.57059361e+00 6.04228253e+00 20 -1.50844500e+01 -9.24194697e+00 9.37435162e+00 21 3.68814999e+00 -5.02014731e+00 3.45228034e+00 22 4.79116109e+00 4.98227973e+00 7.17127850e+00 23 2.33368127e+00 -2.90026354e+00 1.82231791e+00 24 5.10226573e+00 4.70302502e+00 4.51068298e+00 25 -1.04571119e+01 2.80288457e+00 1.23361397e+00 26 -1.26071846e+01 9.75061420e+00 -1.33508207e+01 27 9.37763102e+00 3.97756657e+00 1.14211346e+01 28 -9.58722494e+00 8.32977647e+00 1.93114191e+00 29 4.01670170e+00 -7.40922685e+00 -3.76047074e+00 30 2.45520751e+00 1.66225861e+00 -4.83501113e-01 31 5.13840121e+00 -3.11288719e-01 3.41686088e+00 32 1.30063967e+01 7.16114241e+00 1.94079437e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zn (Configuration in file "config-T-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 78.01811257451043 Forces: 1 -8.69441379e+00 -1.16345544e+01 -7.35796585e+00 2 5.19672336e+00 5.28266216e+00 -1.09206776e+01 3 -5.75253625e+00 -8.03209219e+00 1.53187262e+00 4 -6.77074942e+00 3.40921346e+00 4.57183243e+00 5 -3.69789071e+00 -1.03859614e+01 -9.20579434e+00 6 8.77230383e+00 4.81673440e+00 -1.25992239e+01 7 9.98768603e+00 -1.15105442e+01 3.76287708e+00 8 -5.72940426e+00 3.48522096e+00 6.59429875e+00 9 -1.03115237e+01 -1.06130132e+00 -9.37718695e+00 10 -2.95010300e+00 2.04031627e+01 -1.48137700e+01 11 -1.90910220e+00 -9.98317937e+00 1.14653600e+01 12 -4.46156059e+00 7.38268748e+00 -6.91430171e-01 13 5.57573346e+00 -6.43810043e+00 -1.24546403e+01 14 2.24724407e+00 3.33304193e+00 -2.67636722e+00 15 9.19733760e+00 1.74439592e+00 3.44881006e+00 16 7.84288701e+00 9.82408513e+00 3.96390937e+00 17 -4.42485305e+00 -6.17570056e+00 -6.06849427e-01 18 9.98217993e+00 -4.37585085e+00 -6.82415081e+00 19 -6.27358307e+00 -8.57059361e+00 6.04228253e+00 20 -1.50844500e+01 -9.24194697e+00 9.37435162e+00 21 3.68814999e+00 -5.02014731e+00 3.45228034e+00 22 4.79116109e+00 4.98227973e+00 7.17127850e+00 23 2.33368127e+00 -2.90026354e+00 1.82231791e+00 24 5.10226573e+00 4.70302502e+00 4.51068298e+00 25 -1.04571119e+01 2.80288457e+00 1.23361397e+00 26 -1.26071846e+01 9.75061420e+00 -1.33508207e+01 27 9.37763102e+00 3.97756657e+00 1.14211346e+01 28 -9.58722494e+00 8.32977647e+00 1.93114191e+00 29 4.01670170e+00 -7.40922685e+00 -3.76047074e+00 30 2.45520751e+00 1.66225861e+00 -4.83501113e-01 31 5.13840121e+00 -3.11288719e-01 3.41686088e+00 32 1.30063967e+01 7.16114241e+00 1.94079437e+01 ERROR: Unable to perform verification check. Message = Cannot find a working configuration within # a reasonable lattice constant range. === Verification check vc-memory-leak end (2022-11-30 10:16:24) ===