!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtCu__MO_070797404269_001 Supported species : Cu Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 182.79646789456825 Forces: 1 -3.84587541e+00 -2.12777366e+01 -2.18947829e+01 2 -1.42155403e+01 2.17471207e+01 -8.31899601e+00 3 7.22655750e+00 -1.78269466e+01 -1.11888586e+01 4 -2.04219916e+01 1.26655852e+01 1.15010676e+01 5 4.82387671e+00 -3.52413372e+01 -1.36225840e+01 6 1.18984380e+01 9.09807639e+00 -1.42045596e+01 7 8.61763703e+01 -1.85481406e+01 -9.46320608e+01 8 -4.35035593e+01 -2.56208991e+01 -1.04168181e+01 9 -1.43304229e+01 -1.66215022e+01 -2.47162102e+01 10 -3.61720903e+01 6.90576545e+01 -6.56235364e+01 11 -1.48243779e+01 -3.64908004e+01 1.71670741e+01 12 -2.68212208e+01 3.62774270e+01 7.63145917e+00 13 1.88153053e+01 -2.29369723e+01 -7.35284750e+01 14 1.01477811e+01 1.86182374e+01 -1.03320158e+01 15 4.82373441e+01 -1.93708800e+01 4.48577926e+00 16 4.99394229e+01 1.53691358e+01 2.34678341e+01 17 -3.53073886e+01 -1.72309081e+01 -1.24796791e+01 18 1.65257131e+01 2.23148007e+01 -1.20584934e+01 19 5.72457434e+00 -3.43723433e+01 2.27464794e+01 20 -1.64055716e+01 1.76272514e+01 2.17666486e+01 21 -6.95808159e+01 -3.53821745e+01 8.80254885e+01 22 3.66947963e+01 2.14922031e+01 1.77428959e+01 23 7.50997743e+00 -3.96000638e+00 1.99003452e+01 24 1.34412498e+01 1.31343685e+01 1.77616624e+01 25 -1.25875611e+01 -1.30772243e+01 1.26791452e+01 26 -1.91224426e+01 2.09181268e+01 -9.52193407e+00 27 2.80638475e+01 -5.77428622e+01 4.12750943e+00 28 -6.81619121e+01 5.26594811e+01 2.87720824e+01 29 -9.89475230e+00 -1.96498783e+01 7.91261236e+00 30 1.41120883e+01 3.62649744e+01 1.66504558e+01 31 2.85470295e+01 -1.29370829e+01 1.69166488e+01 32 1.73111506e+01 4.10432520e+01 4.32838155e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 182.79646789456825 Forces: 1 -3.84587541e+00 -2.12777366e+01 -2.18947829e+01 2 -1.42155403e+01 2.17471207e+01 -8.31899601e+00 3 7.22655750e+00 -1.78269466e+01 -1.11888586e+01 4 -2.04219916e+01 1.26655852e+01 1.15010676e+01 5 4.82387671e+00 -3.52413372e+01 -1.36225840e+01 6 1.18984380e+01 9.09807639e+00 -1.42045596e+01 7 8.61763703e+01 -1.85481406e+01 -9.46320608e+01 8 -4.35035593e+01 -2.56208991e+01 -1.04168181e+01 9 -1.43304229e+01 -1.66215022e+01 -2.47162102e+01 10 -3.61720903e+01 6.90576545e+01 -6.56235364e+01 11 -1.48243779e+01 -3.64908004e+01 1.71670741e+01 12 -2.68212208e+01 3.62774270e+01 7.63145917e+00 13 1.88153053e+01 -2.29369723e+01 -7.35284750e+01 14 1.01477811e+01 1.86182374e+01 -1.03320158e+01 15 4.82373441e+01 -1.93708800e+01 4.48577926e+00 16 4.99394229e+01 1.53691358e+01 2.34678341e+01 17 -3.53073886e+01 -1.72309081e+01 -1.24796791e+01 18 1.65257131e+01 2.23148007e+01 -1.20584934e+01 19 5.72457434e+00 -3.43723433e+01 2.27464794e+01 20 -1.64055716e+01 1.76272514e+01 2.17666486e+01 21 -6.95808159e+01 -3.53821745e+01 8.80254885e+01 22 3.66947963e+01 2.14922031e+01 1.77428959e+01 23 7.50997743e+00 -3.96000638e+00 1.99003452e+01 24 1.34412498e+01 1.31343685e+01 1.77616624e+01 25 -1.25875611e+01 -1.30772243e+01 1.26791452e+01 26 -1.91224426e+01 2.09181268e+01 -9.52193407e+00 27 2.80638475e+01 -5.77428622e+01 4.12750943e+00 28 -6.81619121e+01 5.26594811e+01 2.87720824e+01 29 -9.89475230e+00 -1.96498783e+01 7.91261236e+00 30 1.41120883e+01 3.62649744e+01 1.66504558e+01 31 2.85470295e+01 -1.29370829e+01 1.69166488e+01 32 1.73111506e+01 4.10432520e+01 4.32838155e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 139.5949224758679 Forces: 1 -7.97367591e+00 -1.90003557e+01 -6.40974982e+00 2 3.91521374e+01 -9.79564436e+00 -4.77672128e+01 3 -6.36570011e+01 -4.01537440e+01 -1.82527277e+01 4 -3.71786426e+01 -1.25402653e+01 5.06407879e+01 5 7.01880113e-01 -3.39291114e+01 -5.60164100e+01 6 2.38309648e+01 -3.49212000e+01 -4.15339635e+01 7 2.38669324e+01 -1.96939273e+01 5.45551473e+00 8 -3.52389216e-01 5.27573601e+01 9.38673834e+00 9 -3.06630966e+01 2.40266233e+01 -3.18654941e+01 10 -2.92141964e+00 1.51615965e+01 -1.83989040e+01 11 1.71330697e+01 7.72996603e-01 1.50081242e+01 12 -1.68601515e+01 1.57168935e+01 5.64873463e+00 13 -3.60594091e+01 -5.50747066e+00 -3.31687725e+01 14 3.22624559e+01 3.37283167e+01 -3.12858865e+01 15 3.47664612e+01 1.66314780e+01 5.41801241e+01 16 -8.28809880e+00 2.21205876e+01 1.55423857e+01 17 -1.74443667e+01 -1.04849077e+02 -7.83495996e+01 18 4.62148317e+01 -3.91427540e+01 -3.02095096e+01 19 3.33627979e+00 -1.12110620e+01 7.28325574e+00 20 -2.50077483e+01 7.16058508e+01 9.22410937e+01 21 3.49309487e+01 -1.49588114e+01 6.05791086e+01 22 1.92641753e+01 -5.09909356e-01 4.02913402e+00 23 -2.95482131e-01 -2.02452466e+00 2.05213807e+00 24 5.35475629e-01 -1.89553050e+01 8.50761578e+00 25 -4.73407213e+01 5.17289221e+01 -1.58311757e+01 26 1.27673117e+01 7.81038087e+00 -1.34705996e+01 27 9.00123066e+00 2.52555742e+01 4.37027132e+01 28 -1.58501802e+01 3.94601146e+00 1.39274469e+01 29 -3.55902425e+01 -2.03982549e+01 1.10680088e+01 30 4.19186864e+01 2.30846478e+01 -2.08760810e+01 31 2.33984568e+01 8.41092993e+00 1.41797651e+01 32 -1.75986725e+01 1.48332475e+01 3.00033971e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 139.5949224758679 Forces: 1 -7.97367591e+00 -1.90003557e+01 -6.40974982e+00 2 3.91521374e+01 -9.79564436e+00 -4.77672128e+01 3 -6.36570011e+01 -4.01537440e+01 -1.82527277e+01 4 -3.71786426e+01 -1.25402653e+01 5.06407879e+01 5 7.01880113e-01 -3.39291114e+01 -5.60164100e+01 6 2.38309648e+01 -3.49212000e+01 -4.15339635e+01 7 2.38669324e+01 -1.96939273e+01 5.45551473e+00 8 -3.52389216e-01 5.27573601e+01 9.38673834e+00 9 -3.06630966e+01 2.40266233e+01 -3.18654941e+01 10 -2.92141964e+00 1.51615965e+01 -1.83989040e+01 11 1.71330697e+01 7.72996603e-01 1.50081242e+01 12 -1.68601515e+01 1.57168935e+01 5.64873463e+00 13 -3.60594091e+01 -5.50747066e+00 -3.31687725e+01 14 3.22624559e+01 3.37283167e+01 -3.12858865e+01 15 3.47664612e+01 1.66314780e+01 5.41801241e+01 16 -8.28809880e+00 2.21205876e+01 1.55423857e+01 17 -1.74443667e+01 -1.04849077e+02 -7.83495996e+01 18 4.62148317e+01 -3.91427540e+01 -3.02095096e+01 19 3.33627979e+00 -1.12110620e+01 7.28325574e+00 20 -2.50077483e+01 7.16058508e+01 9.22410937e+01 21 3.49309487e+01 -1.49588114e+01 6.05791086e+01 22 1.92641753e+01 -5.09909356e-01 4.02913402e+00 23 -2.95482131e-01 -2.02452466e+00 2.05213807e+00 24 5.35475629e-01 -1.89553050e+01 8.50761578e+00 25 -4.73407213e+01 5.17289221e+01 -1.58311757e+01 26 1.27673117e+01 7.81038087e+00 -1.34705996e+01 27 9.00123066e+00 2.52555742e+01 4.37027132e+01 28 -1.58501802e+01 3.94601146e+00 1.39274469e+01 29 -3.55902425e+01 -2.03982549e+01 1.10680088e+01 30 4.19186864e+01 2.30846478e+01 -2.08760810e+01 31 2.33984568e+01 8.41092993e+00 1.41797651e+01 32 -1.75986725e+01 1.48332475e+01 3.00033971e+01 MIXED STRUCTURE (pbc=False)-- Species = Cu Pt (Configuration in file "config-F-CuPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 46.3086897218084 Forces: 1 -9.31914530e+00 7.57707088e-01 -5.52887145e+00 2 2.16053041e+01 -1.42596414e+01 4.60101677e+00 3 -1.03101323e+01 2.68737720e+01 -7.58322766e+00 4 -1.59319911e+01 -5.87044400e+01 3.11620368e+00 5 7.51773463e+00 -7.80222469e-03 -1.82672999e+01 6 1.95087755e+01 -2.93076038e+00 -8.70791887e+00 7 5.06990084e+00 -1.02134428e+01 7.74874136e+00 8 -4.49775320e+01 -2.63908749e+01 -6.98125435e-01 9 -2.52898895e-01 1.23584264e+00 -1.78880399e+01 10 -1.15071762e+01 -3.20640312e+00 3.19371781e+00 11 3.18523029e+01 -2.62420749e+01 -1.39117364e+01 12 -6.20709980e+00 2.16362128e+01 -6.21446521e-01 13 -6.48290223e+00 2.67665953e+01 -2.47570291e+01 14 4.34887598e+01 -1.56354349e+00 -4.60737191e+01 15 7.18082225e+00 4.27852952e+00 -6.97442177e+00 16 -4.01131365e+01 7.11743406e+00 3.70695204e+01 17 2.41807705e-01 4.10590616e+01 -1.37503152e-01 18 -8.57365988e+00 -3.51669069e+00 1.46043036e+01 19 -2.96772962e+01 -2.33712364e+01 1.26061070e+01 20 -2.32426048e+01 -3.18847684e+01 2.10981338e+01 21 2.77786094e+01 -4.38212456e+01 -1.64289293e+01 22 4.82149883e+01 2.47291705e+01 -6.40558508e+01 23 4.38427659e+01 -5.83553713e+01 3.27407319e+01 24 -6.62684131e+01 4.44989851e+01 5.95946917e+01 25 -2.71410557e+00 1.00462046e+01 -3.79590169e+01 26 5.40678827e+00 1.13278738e+01 2.88755596e+01 27 3.26345757e+01 1.38385229e+01 1.97200971e+01 28 -5.96524121e+00 1.48958672e+01 6.29154853e+00 29 -2.36312544e+01 5.22301398e+01 3.65907056e+00 30 5.75449611e-01 1.77787860e+01 -1.29351049e+01 31 1.44944918e+00 -1.66164186e+01 1.42554793e+01 32 8.80655541e+00 2.01400936e+00 1.33533181e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Pt (Configuration in file "config-T-CuPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90.12599817547242 Forces: 1 -1.89777798e+01 2.27026958e+01 -1.74173721e+01 2 2.79081376e+01 -1.04724833e+01 1.25501829e+01 3 9.02777419e-02 4.31721771e+01 -2.40956453e-01 4 -1.30847759e+00 -6.89376288e+01 7.77809280e-01 5 1.12701747e+01 4.86757676e+00 -1.90126392e+01 6 1.29580284e+01 -2.54038823e+00 -9.81300930e+00 7 -1.41771821e+00 -1.08677752e+01 1.39232944e+01 8 -4.28779993e+01 -2.62318677e+01 -5.22196729e-01 9 1.34592542e+01 6.28571981e+00 -1.80948446e+01 10 -7.10271680e+00 -4.12613507e+01 1.34783779e+01 11 3.19448409e+01 -3.02093783e+01 -2.13235526e+01 12 -1.91699923e+00 2.00750573e+01 7.66372910e+00 13 8.57367193e-01 2.91928213e+01 -1.52489651e+01 14 3.86011558e+01 2.17698672e+00 -3.08856558e+01 15 -3.42114669e+00 1.41450215e+00 -3.54053341e+00 16 -3.81405158e+01 -2.91157460e+00 2.77320710e+01 17 -8.94333682e+00 5.06920504e+01 -4.49937976e+00 18 -1.07271172e+01 -3.19715325e+00 1.28831157e+01 19 -3.54262470e+01 3.27326421e+00 9.80981979e+00 20 -2.59792536e+01 -3.49279268e+01 1.53897515e+01 21 2.44545585e+01 -3.30981108e+01 -1.17707500e+01 22 4.83946663e+01 3.02197424e+01 -6.90332630e+01 23 4.50262388e+01 -6.30915121e+01 3.62964359e+01 24 -7.52551872e+01 4.34601082e+01 6.32217278e+01 25 1.79511337e+00 7.73583847e+00 -4.18237823e+01 26 7.04280862e+00 -6.63695570e+00 2.69372480e+01 27 2.79631089e+01 1.05558823e+01 8.07964524e+00 28 1.09630853e+00 1.76394580e+01 2.68398608e+00 29 -2.57158867e+01 5.23078100e+01 6.42245777e+00 30 -7.32115782e-01 1.90963985e+01 -1.42509529e+01 31 -1.10824686e+01 -1.96786567e+01 1.20061922e+01 32 1.61629267e+01 -1.08053272e+01 7.62200895e+00 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory