!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WuLeeSu_2017_NiCr__MO_880803040302_001 Supported species : Cr Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 61.20191313115482 Forces: 1 -5.75772601e+00 -9.43455551e+00 -1.50813335e+01 2 -8.62025820e+00 1.17673025e+01 -9.61784929e+00 3 1.84336180e+00 -7.73571633e+00 1.17435913e+01 4 -8.03033963e+00 6.98845981e+00 6.03663175e+00 5 3.03287397e+00 -2.19435026e+01 -1.05011330e+01 6 1.45709335e+01 2.16985586e+01 -3.00793424e+01 7 7.71108911e+00 -6.10457084e+01 -2.08401487e+01 8 -2.41310529e+01 -1.75646045e+01 -2.34785019e+00 9 -1.36229353e+01 -1.38065658e+01 -2.43077875e+01 10 -1.04859796e+01 2.86077862e+01 -2.98447997e+01 11 -7.84272923e+00 -2.33067861e+01 1.64345072e+01 12 -1.31827716e+01 2.00227024e+01 1.12332398e+01 13 -9.76622639e+00 -2.10508433e+01 -6.34037382e+01 14 1.03760129e+01 1.44287943e+01 -9.45865481e+00 15 5.74120635e+01 -1.00655125e+01 2.09282732e+01 16 9.00187405e+00 4.11740311e+01 2.20347758e+01 17 -1.70190662e+01 -1.20857991e+01 -9.76561034e+00 18 7.51858483e+00 1.36848810e+01 -1.44899711e+01 19 7.93099247e+00 -1.61399445e+01 1.48660971e+01 20 -8.31762100e+00 9.85022344e+00 1.09426314e+01 21 -2.51327691e+01 -1.63454015e+01 8.18175462e+00 22 3.29202508e+01 4.32352581e+01 3.82241945e+01 23 8.08748243e+00 -1.50688254e-01 1.12831818e+01 24 4.82631070e+00 -5.25360092e+00 9.10404346e+00 25 -9.99377620e+00 -4.81526944e+00 3.83874479e+00 26 -9.68174467e+00 2.07778963e+01 -1.35714442e+01 27 2.84748749e+01 -5.35097238e+01 1.45562171e+01 28 -5.04632276e+01 4.40273099e+01 8.13924909e+00 29 -1.11036457e+01 -8.20973676e+00 8.61308076e+00 30 8.65921265e+00 1.48332909e+01 1.58206618e+00 31 1.98890242e+01 -9.18069105e+00 1.44519099e+01 32 1.08969275e+01 2.05481557e+01 2.11154732e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 61.20191313115482 Forces: 1 -5.75772601e+00 -9.43455551e+00 -1.50813335e+01 2 -8.62025820e+00 1.17673025e+01 -9.61784929e+00 3 1.84336180e+00 -7.73571633e+00 1.17435913e+01 4 -8.03033963e+00 6.98845981e+00 6.03663175e+00 5 3.03287397e+00 -2.19435026e+01 -1.05011330e+01 6 1.45709335e+01 2.16985586e+01 -3.00793424e+01 7 7.71108911e+00 -6.10457084e+01 -2.08401487e+01 8 -2.41310529e+01 -1.75646045e+01 -2.34785019e+00 9 -1.36229353e+01 -1.38065658e+01 -2.43077875e+01 10 -1.04859796e+01 2.86077862e+01 -2.98447997e+01 11 -7.84272923e+00 -2.33067861e+01 1.64345072e+01 12 -1.31827716e+01 2.00227024e+01 1.12332398e+01 13 -9.76622639e+00 -2.10508433e+01 -6.34037382e+01 14 1.03760129e+01 1.44287943e+01 -9.45865481e+00 15 5.74120635e+01 -1.00655125e+01 2.09282732e+01 16 9.00187405e+00 4.11740311e+01 2.20347758e+01 17 -1.70190662e+01 -1.20857991e+01 -9.76561034e+00 18 7.51858483e+00 1.36848810e+01 -1.44899711e+01 19 7.93099247e+00 -1.61399445e+01 1.48660971e+01 20 -8.31762100e+00 9.85022344e+00 1.09426314e+01 21 -2.51327691e+01 -1.63454015e+01 8.18175462e+00 22 3.29202508e+01 4.32352581e+01 3.82241945e+01 23 8.08748243e+00 -1.50688254e-01 1.12831818e+01 24 4.82631070e+00 -5.25360092e+00 9.10404346e+00 25 -9.99377620e+00 -4.81526944e+00 3.83874479e+00 26 -9.68174467e+00 2.07778963e+01 -1.35714442e+01 27 2.84748749e+01 -5.35097238e+01 1.45562171e+01 28 -5.04632276e+01 4.40273099e+01 8.13924909e+00 29 -1.11036457e+01 -8.20973676e+00 8.61308076e+00 30 8.65921265e+00 1.48332909e+01 1.58206618e+00 31 1.98890242e+01 -9.18069105e+00 1.44519099e+01 32 1.08969275e+01 2.05481557e+01 2.11154732e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.382973926052728 Forces: 1 -5.80325509e+00 -5.40539198e+00 4.54842274e-01 2 -5.21596032e+00 1.13456990e+01 -3.40794690e+00 3 -4.14661861e+00 -3.82016867e+01 -3.28602057e+01 4 -4.30361294e+00 -1.12646020e+01 -1.21145527e+01 5 4.27119434e+00 -1.01732380e+01 -5.99479836e+00 6 2.90928963e+00 2.48641922e+00 -1.27038696e+00 7 1.02995841e+01 -9.28042318e-01 -3.91973152e+00 8 2.77151854e+01 -6.18680271e+00 -2.55677221e+00 9 -7.30156016e+00 -6.83823951e+00 -1.12462837e+01 10 -7.47218000e+00 9.83197327e+00 -1.20533593e+01 11 -1.21191127e+01 1.44149352e+00 5.92063035e+00 12 -1.14086220e+01 1.36921957e+01 5.79175693e+00 13 1.50511076e+00 -1.03113914e+01 -1.49104544e+01 14 1.24469796e+01 7.31960598e+00 -4.17387639e+00 15 -1.69860655e+00 1.88803109e+01 -1.52355204e+01 16 9.54534888e+00 1.02710368e+01 8.90299865e+00 17 -2.55484379e+01 -1.44864055e+01 -2.41842026e+01 18 -8.53632608e+00 3.18818751e+01 3.50854915e+01 19 2.85868539e+01 -3.65320513e+00 2.38083360e+01 20 -9.64279002e+00 6.38482684e+00 1.15897913e+01 21 -1.06891208e+00 -4.42356002e+00 1.23729912e+01 22 4.70528482e+00 -1.94335345e+01 1.58615757e+01 23 3.36995645e+00 -1.26985146e+00 3.04364697e+00 24 5.52648375e+00 -8.67549134e+00 3.74596511e+00 25 -1.82704401e+00 1.26257685e+01 6.84638817e+00 26 -1.86136581e+01 1.52312708e+01 -4.61461155e+00 27 -3.65794382e+01 -8.20255090e+00 3.12462088e+01 28 5.27488623e-01 1.39954112e+00 9.15491526e-01 29 3.34240675e+01 -1.20523259e+01 -3.88949571e+01 30 5.27026461e+00 9.82454226e+00 -9.14443882e+00 31 8.21733466e+00 -1.20921420e+01 1.15043160e+01 32 2.96570769e+00 2.09819024e+01 1.94916682e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.382973926052728 Forces: 1 -5.80325509e+00 -5.40539198e+00 4.54842274e-01 2 -5.21596032e+00 1.13456990e+01 -3.40794690e+00 3 -4.14661861e+00 -3.82016867e+01 -3.28602057e+01 4 -4.30361294e+00 -1.12646020e+01 -1.21145527e+01 5 4.27119434e+00 -1.01732380e+01 -5.99479836e+00 6 2.90928963e+00 2.48641922e+00 -1.27038696e+00 7 1.02995841e+01 -9.28042318e-01 -3.91973152e+00 8 2.77151854e+01 -6.18680271e+00 -2.55677221e+00 9 -7.30156016e+00 -6.83823951e+00 -1.12462837e+01 10 -7.47218000e+00 9.83197327e+00 -1.20533593e+01 11 -1.21191127e+01 1.44149352e+00 5.92063035e+00 12 -1.14086220e+01 1.36921957e+01 5.79175693e+00 13 1.50511076e+00 -1.03113914e+01 -1.49104544e+01 14 1.24469796e+01 7.31960598e+00 -4.17387639e+00 15 -1.69860655e+00 1.88803109e+01 -1.52355204e+01 16 9.54534888e+00 1.02710368e+01 8.90299865e+00 17 -2.55484379e+01 -1.44864055e+01 -2.41842026e+01 18 -8.53632608e+00 3.18818751e+01 3.50854915e+01 19 2.85868539e+01 -3.65320513e+00 2.38083360e+01 20 -9.64279002e+00 6.38482684e+00 1.15897913e+01 21 -1.06891208e+00 -4.42356002e+00 1.23729912e+01 22 4.70528482e+00 -1.94335345e+01 1.58615757e+01 23 3.36995645e+00 -1.26985146e+00 3.04364697e+00 24 5.52648375e+00 -8.67549134e+00 3.74596511e+00 25 -1.82704401e+00 1.26257685e+01 6.84638817e+00 26 -1.86136581e+01 1.52312708e+01 -4.61461155e+00 27 -3.65794382e+01 -8.20255090e+00 3.12462088e+01 28 5.27488623e-01 1.39954112e+00 9.15491526e-01 29 3.34240675e+01 -1.20523259e+01 -3.88949571e+01 30 5.27026461e+00 9.82454226e+00 -9.14443882e+00 31 8.21733466e+00 -1.20921420e+01 1.15043160e+01 32 2.96570769e+00 2.09819024e+01 1.94916682e+01 MIXED STRUCTURE (pbc=False)-- Species = Cr Ni (Configuration in file "config-F-CrNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 76.27193372112265 Forces: 1 -2.35151903e+01 -8.57216628e+00 -2.39742542e+01 2 -1.38342775e+01 -2.53604569e+01 -3.15743298e+01 3 2.25644303e+01 -1.92856102e+01 1.03027099e+01 4 -2.07904790e+01 1.15465064e+01 -1.14782336e+01 5 -2.45994263e+01 -1.35779389e+01 -1.70856738e+01 6 1.84858816e+01 3.80564035e+01 -3.99462536e+01 7 1.96326177e+01 -3.48689660e+01 4.26637874e+01 8 -2.22242998e+01 -4.75589373e+01 2.43759605e+01 9 -1.95348731e+01 -1.42335290e+01 -1.56893313e+01 10 1.19144471e+01 1.60222462e+01 -7.64851381e+00 11 -2.34530243e+01 1.18223334e+01 4.12147195e+01 12 -5.95289139e+01 1.63054404e+01 -4.86309193e+01 13 2.55002780e+01 2.65985142e+01 -4.91640094e+01 14 7.23622464e+00 8.18161099e+00 -8.13940506e+00 15 5.14757384e+01 2.95268876e+01 1.09231725e+01 16 -8.02460946e+00 4.83639227e+00 -4.54765497e+00 17 -3.53481136e+01 -4.48894866e+01 -3.34372254e+00 18 4.78985066e+01 2.71092524e+01 -8.50902858e+00 19 9.49431279e+00 -9.46794112e+00 1.12808902e+01 20 -1.70515206e+01 1.46912904e+01 2.84248266e+01 21 -2.47503679e+00 -5.57411725e+00 3.87987224e+00 22 1.34392622e+01 1.25727527e+01 -1.43144129e+01 23 -1.45724661e-01 -1.90618159e+01 1.38463748e+01 24 7.61306550e+00 -3.36315053e+01 4.56024729e+01 25 -1.85118763e+01 -8.00431973e+00 1.46817583e+01 26 6.27632403e+01 2.18315801e+01 4.87428402e+01 27 -2.61543633e+01 -1.36593589e+01 7.04448827e+00 28 -4.09020233e+00 2.57914691e+00 3.59666267e+00 29 -1.11156672e+01 2.57516385e+01 -4.41071940e+01 30 8.87747104e+00 1.08015721e+01 -7.39440955e+00 31 1.11807022e+01 -5.06821952e+00 1.65109170e+01 32 1.23214199e+01 2.45808008e+01 1.24558935e+01 MIXED STRUCTURE (pbc=True)-- Species = Cr Ni (Configuration in file "config-T-CrNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90.22886408166985 Forces: 1 -2.23152184e+01 -1.18860130e+01 -1.59309360e+01 2 -1.11704449e+01 -1.98187334e+01 -2.27283367e+01 3 2.17363892e+01 -1.01574976e+01 1.02394736e+01 4 -9.15881076e+00 1.28376465e+01 -1.22790881e+01 5 -2.13727256e+01 -1.46727177e+01 -1.20478899e+01 6 1.19690949e+01 4.04801790e+01 -3.80741514e+01 7 1.24926578e+01 -3.59211707e+01 4.41345834e+01 8 -2.19197274e+01 -4.90286946e+01 2.61769793e+01 9 -1.62117860e+01 -1.32592512e+01 -1.13737993e+01 10 1.06090292e+01 7.12560751e+00 3.33395288e+00 11 -2.41318694e+01 1.40256305e+01 3.78872210e+01 12 -6.19743108e+01 1.44217968e+01 -5.10381724e+01 13 2.46435695e+01 2.54351224e+01 -4.67908771e+01 14 5.24406524e+00 1.00438292e+01 -6.62810527e+00 15 4.94329844e+01 2.97347189e+01 1.29981335e+01 16 -6.39799614e+00 -7.96608372e+00 -8.36813098e+00 17 -2.17056067e+01 -4.11956039e+01 -7.85154640e+00 18 3.97027640e+01 2.21783637e+01 -1.89135428e+00 19 1.56827518e+01 -5.52164311e+00 -5.30138225e+00 20 -9.87374719e-01 1.44572652e+01 2.72573131e+01 21 -4.47748663e+00 7.41124880e+00 1.02996461e+01 22 -1.20643590e+01 9.41846193e+00 -1.80215188e+01 23 -1.13186273e+00 -1.51454956e+01 1.36055926e+01 24 5.50525267e+00 -3.48667434e+01 4.21110256e+01 25 -1.13651500e+01 -7.31031896e+00 1.05701886e+01 26 6.70706153e+01 1.51074870e+01 5.25534971e+01 27 -2.61161960e+01 -1.24466292e+01 -3.36864101e-01 28 -2.01248286e+00 -1.81558033e-01 3.41019178e+00 29 -1.17988153e+01 2.97760539e+01 -4.29352408e+01 30 7.07704863e+00 5.60730572e+00 -1.08645935e+01 31 3.03076502e+00 -4.54360550e-03 1.29437568e+01 32 1.21152356e+01 2.13219806e+01 4.94043183e+00 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory