!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 Supported species : Co Cr Fe Mn Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 799.9460374686755 Forces: 1 -1.03143261e+02 -3.17047686e+02 -4.23513054e+02 2 -2.08503678e+00 4.07882519e+01 -5.18821454e+01 3 1.51854836e+02 -1.62136461e+02 1.03685974e+02 4 -1.07053436e+02 4.45596696e+02 3.24538470e+02 5 1.48228715e+00 -5.41559443e+01 -3.49002158e+01 6 1.14278348e+01 1.01836861e+01 -2.38626139e+01 7 -4.67856794e+01 -4.28091319e+02 -4.55296091e+02 8 -2.08131331e+02 -1.92575523e+02 2.66250308e+01 9 -3.04349628e+01 -2.29523609e+02 -2.70602181e+02 10 -7.46253049e+01 6.34145134e+01 -1.28066086e+02 11 -1.39348140e+02 -9.85080655e+01 3.73842734e+01 12 -2.03627877e+00 2.68455778e+02 2.29464003e+02 13 -1.80117658e+02 -8.45015374e+01 -4.26743735e+02 14 5.88490904e+01 5.86606936e+01 -2.09803369e+01 15 4.12841744e+02 1.73616592e+01 1.39275527e+02 16 1.10145837e+02 3.11581420e+02 1.00413712e+01 17 -6.21534036e+01 -2.09840679e+02 -2.26485196e+02 18 5.45933730e+01 2.44587329e+01 4.47054432e+00 19 3.08550676e+01 -3.16874180e+01 2.59068272e+01 20 -1.68948068e+01 1.96100148e+02 2.27434077e+02 21 -1.68383035e+02 -8.00758905e+01 -1.57384679e+01 22 2.39778348e+02 4.31873560e+02 3.67315072e+02 23 8.31032723e+01 -1.64343379e+01 1.36037730e+02 24 -1.66318331e+01 4.42544266e+01 3.33973876e+01 25 -2.90919883e+01 -2.36757373e+01 2.33107701e+01 26 -5.74351446e+02 7.81796996e+02 2.18618191e+01 27 2.76776117e+02 -4.38050425e+02 -1.87381522e+00 28 -3.63790848e+02 3.32491369e+02 1.00336439e+02 29 5.01412976e+02 -8.04444900e+02 -2.98693065e+00 30 5.18942724e+01 1.27120337e+02 1.00860022e+02 31 2.38732678e+01 -1.88840857e+01 9.50384925e+00 32 1.16170123e+02 3.54953498e+01 1.61481682e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 799.9460374686755 Forces: 1 -1.03143261e+02 -3.17047686e+02 -4.23513054e+02 2 -2.08503678e+00 4.07882519e+01 -5.18821454e+01 3 1.51854836e+02 -1.62136461e+02 1.03685974e+02 4 -1.07053436e+02 4.45596696e+02 3.24538470e+02 5 1.48228715e+00 -5.41559443e+01 -3.49002158e+01 6 1.14278348e+01 1.01836861e+01 -2.38626139e+01 7 -4.67856794e+01 -4.28091319e+02 -4.55296091e+02 8 -2.08131331e+02 -1.92575523e+02 2.66250308e+01 9 -3.04349628e+01 -2.29523609e+02 -2.70602181e+02 10 -7.46253049e+01 6.34145134e+01 -1.28066086e+02 11 -1.39348140e+02 -9.85080655e+01 3.73842734e+01 12 -2.03627877e+00 2.68455778e+02 2.29464003e+02 13 -1.80117658e+02 -8.45015374e+01 -4.26743735e+02 14 5.88490904e+01 5.86606936e+01 -2.09803369e+01 15 4.12841744e+02 1.73616592e+01 1.39275527e+02 16 1.10145837e+02 3.11581420e+02 1.00413712e+01 17 -6.21534036e+01 -2.09840679e+02 -2.26485196e+02 18 5.45933730e+01 2.44587329e+01 4.47054432e+00 19 3.08550676e+01 -3.16874180e+01 2.59068272e+01 20 -1.68948068e+01 1.96100148e+02 2.27434077e+02 21 -1.68383035e+02 -8.00758905e+01 -1.57384679e+01 22 2.39778348e+02 4.31873560e+02 3.67315072e+02 23 8.31032723e+01 -1.64343379e+01 1.36037730e+02 24 -1.66318331e+01 4.42544266e+01 3.33973876e+01 25 -2.90919883e+01 -2.36757373e+01 2.33107701e+01 26 -5.74351446e+02 7.81796996e+02 2.18618191e+01 27 2.76776117e+02 -4.38050425e+02 -1.87381522e+00 28 -3.63790848e+02 3.32491369e+02 1.00336439e+02 29 5.01412976e+02 -8.04444900e+02 -2.98693065e+00 30 5.18942724e+01 1.27120337e+02 1.00860022e+02 31 2.38732678e+01 -1.88840857e+01 9.50384925e+00 32 1.16170123e+02 3.54953498e+01 1.61481682e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1135.521578009541 Forces: 1 -6.54555311e+01 -5.54946401e+01 -2.34084661e+01 2 5.12218523e+01 3.52888190e+02 -3.80024452e+02 3 1.10237456e+02 -3.86682361e+02 2.99853623e+02 4 -8.48430035e+01 8.46466388e+01 -3.80629191e+01 5 -3.68412597e+01 -1.66624508e+01 -6.16158842e+01 6 5.94761733e+00 -5.36090011e+01 -6.37607759e+01 7 1.14456417e+02 -5.82953284e+01 2.38232535e+01 8 -7.53407522e+01 1.26287943e+02 -3.21666314e+02 9 -5.22999320e+00 1.57041705e+00 -1.20365578e+00 10 1.79067954e+00 6.84412227e+00 -1.45134410e+01 11 3.05242823e+02 -5.34721190e+02 -3.97438378e+02 12 -1.63349417e+03 4.80512882e+02 -1.77883716e+03 13 -3.30891220e+01 -2.35684091e+01 -1.36444114e+01 14 4.54999625e+01 3.35218491e+01 -1.91890094e+01 15 1.63452643e+01 5.08133370e+01 4.88458511e+01 16 -1.08057793e+01 1.89635962e+01 1.17915358e+01 17 -5.26064147e+01 -5.66893208e+01 6.33583566e+01 18 -6.14166916e+02 6.48997755e+02 -2.38454121e+01 19 -2.77283869e+01 -3.67080595e+01 4.58516643e+01 20 -4.24872227e+02 -6.61164321e+02 5.35847785e+01 21 4.94693979e+02 -9.85623570e+02 -1.92252053e+02 22 7.22629757e+02 -5.04487089e+02 -5.50022312e+01 23 1.98332058e+02 -2.06730144e+02 2.70237754e+01 24 -1.06157177e+02 2.87825693e+02 4.26324349e+02 25 -1.25712815e+02 1.79181010e+01 -9.54165531e+01 26 1.41109494e+03 6.25342313e+01 2.09613574e+03 27 3.75561756e+02 6.27385198e+02 2.01966624e+02 28 -9.04186757e+01 7.60933079e+01 8.69219596e+01 29 -5.74136673e+02 5.55380542e+02 -3.40230521e+00 30 1.05752693e+02 7.58469239e+01 -5.90781397e+01 31 5.37901945e+01 5.41313015e+01 8.64488741e+01 32 -5.16985592e+01 1.82738575e+01 7.04311733e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1135.521578009541 Forces: 1 -6.54555311e+01 -5.54946401e+01 -2.34084661e+01 2 5.12218523e+01 3.52888190e+02 -3.80024452e+02 3 1.10237456e+02 -3.86682361e+02 2.99853623e+02 4 -8.48430035e+01 8.46466388e+01 -3.80629191e+01 5 -3.68412597e+01 -1.66624508e+01 -6.16158842e+01 6 5.94761733e+00 -5.36090011e+01 -6.37607759e+01 7 1.14456417e+02 -5.82953284e+01 2.38232535e+01 8 -7.53407522e+01 1.26287943e+02 -3.21666314e+02 9 -5.22999320e+00 1.57041705e+00 -1.20365578e+00 10 1.79067954e+00 6.84412227e+00 -1.45134410e+01 11 3.05242823e+02 -5.34721190e+02 -3.97438378e+02 12 -1.63349417e+03 4.80512882e+02 -1.77883716e+03 13 -3.30891220e+01 -2.35684091e+01 -1.36444114e+01 14 4.54999625e+01 3.35218491e+01 -1.91890094e+01 15 1.63452643e+01 5.08133370e+01 4.88458511e+01 16 -1.08057793e+01 1.89635962e+01 1.17915358e+01 17 -5.26064147e+01 -5.66893208e+01 6.33583566e+01 18 -6.14166916e+02 6.48997755e+02 -2.38454121e+01 19 -2.77283869e+01 -3.67080595e+01 4.58516643e+01 20 -4.24872227e+02 -6.61164321e+02 5.35847785e+01 21 4.94693979e+02 -9.85623570e+02 -1.92252053e+02 22 7.22629757e+02 -5.04487089e+02 -5.50022312e+01 23 1.98332058e+02 -2.06730144e+02 2.70237754e+01 24 -1.06157177e+02 2.87825693e+02 4.26324349e+02 25 -1.25712815e+02 1.79181010e+01 -9.54165531e+01 26 1.41109494e+03 6.25342313e+01 2.09613574e+03 27 3.75561756e+02 6.27385198e+02 2.01966624e+02 28 -9.04186757e+01 7.60933079e+01 8.69219596e+01 29 -5.74136673e+02 5.55380542e+02 -3.40230521e+00 30 1.05752693e+02 7.58469239e+01 -5.90781397e+01 31 5.37901945e+01 5.41313015e+01 8.64488741e+01 32 -5.16985592e+01 1.82738575e+01 7.04311733e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 879.8481232716681 Forces: 1 -2.77974156e+02 -7.07412280e+02 -2.59340653e+02 2 4.06161118e+02 2.65373567e+02 -1.48532111e+02 3 -8.08918259e+01 -1.27396766e+02 1.10680611e+01 4 -1.76918577e+02 3.35366644e+02 3.13340845e+02 5 -7.94587341e+01 -2.36284696e+01 -1.25285941e+02 6 4.58820401e+01 4.23821570e+01 -4.60528288e+01 7 3.26587947e+02 -3.39816278e+02 2.56904964e+01 8 -2.25584820e+02 4.25651164e+02 9.42516478e+00 9 -1.40136567e+02 3.46405047e+01 -8.04179104e+01 10 1.96058404e+01 8.17201496e+01 -2.91839266e+01 11 2.73578526e+02 5.53874673e+02 -5.30014981e+02 12 4.45696118e-01 7.75531545e+01 -5.00115914e+01 13 -2.63271982e+01 -6.65975067e+01 -2.81082880e+01 14 7.85571178e+01 7.79826194e+01 -7.50330749e+01 15 1.02533442e+02 -2.16398555e+02 -2.01136979e+02 16 -1.47321721e+02 3.78439766e+01 3.55994776e+01 17 -9.81344713e+00 -1.48620207e+01 -3.59703532e+00 18 -1.20543598e+02 -5.69173951e+02 6.66907031e+02 19 -2.39805777e+02 -1.68194617e+02 -4.32492086e+01 20 -5.10986005e+00 8.57105715e+00 7.46999452e+00 21 -4.00692849e+02 -6.87095901e+01 -4.25762488e+02 22 9.77185381e+01 -2.16514890e+01 5.99592015e+01 23 4.57977534e+02 -1.29788907e+02 3.95146682e+02 24 1.83116478e+02 2.63285464e+02 1.98099369e+02 25 -7.38030627e+01 -1.54848171e+01 6.54483295e+01 26 2.25584484e+02 3.62126781e+01 -2.67629762e+02 27 -1.24388866e+02 -1.07109871e+02 1.06288766e+02 28 -2.47198433e+02 1.95469264e+01 2.28027406e+02 29 -1.08547296e+02 -3.63618892e+02 -4.99606235e+02 30 6.22834281e+01 2.80373611e+02 1.88530003e+02 31 2.70739585e+02 -2.02955892e+02 1.25772066e+02 32 -6.62549852e+01 6.02421556e+02 3.76190122e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 879.8481232716681 Forces: 1 -2.77974156e+02 -7.07412280e+02 -2.59340653e+02 2 4.06161118e+02 2.65373567e+02 -1.48532111e+02 3 -8.08918259e+01 -1.27396766e+02 1.10680611e+01 4 -1.76918577e+02 3.35366644e+02 3.13340845e+02 5 -7.94587341e+01 -2.36284696e+01 -1.25285941e+02 6 4.58820401e+01 4.23821570e+01 -4.60528288e+01 7 3.26587947e+02 -3.39816278e+02 2.56904964e+01 8 -2.25584820e+02 4.25651164e+02 9.42516478e+00 9 -1.40136567e+02 3.46405047e+01 -8.04179104e+01 10 1.96058404e+01 8.17201496e+01 -2.91839266e+01 11 2.73578526e+02 5.53874673e+02 -5.30014981e+02 12 4.45696118e-01 7.75531545e+01 -5.00115914e+01 13 -2.63271982e+01 -6.65975067e+01 -2.81082880e+01 14 7.85571178e+01 7.79826194e+01 -7.50330749e+01 15 1.02533442e+02 -2.16398555e+02 -2.01136979e+02 16 -1.47321721e+02 3.78439766e+01 3.55994776e+01 17 -9.81344713e+00 -1.48620207e+01 -3.59703532e+00 18 -1.20543598e+02 -5.69173951e+02 6.66907031e+02 19 -2.39805777e+02 -1.68194617e+02 -4.32492086e+01 20 -5.10986005e+00 8.57105715e+00 7.46999452e+00 21 -4.00692849e+02 -6.87095901e+01 -4.25762488e+02 22 9.77185381e+01 -2.16514890e+01 5.99592015e+01 23 4.57977534e+02 -1.29788907e+02 3.95146682e+02 24 1.83116478e+02 2.63285464e+02 1.98099369e+02 25 -7.38030627e+01 -1.54848171e+01 6.54483295e+01 26 2.25584484e+02 3.62126781e+01 -2.67629762e+02 27 -1.24388866e+02 -1.07109871e+02 1.06288766e+02 28 -2.47198433e+02 1.95469264e+01 2.28027406e+02 29 -1.08547296e+02 -3.63618892e+02 -4.99606235e+02 30 6.22834281e+01 2.80373611e+02 1.88530003e+02 31 2.70739585e+02 -2.02955892e+02 1.25772066e+02 32 -6.62549852e+01 6.02421556e+02 3.76190122e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mn (Configuration in file "config-F-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1271.4370520097364 Forces: 1 -4.36880519e+01 -2.04728753e+02 -2.57867869e+02 2 -3.66396823e+02 -6.29234465e+01 -7.47779021e+02 3 4.43684396e+02 -2.18763679e+02 -6.09784559e+02 4 -9.54888202e+01 2.04007152e+02 1.47703676e+02 5 1.95496689e+01 -4.12967406e+01 -1.95945855e+01 6 1.43552582e+02 -1.23361100e+02 -2.85861375e+01 7 3.67418998e+02 1.35806159e+01 -4.00714586e+02 8 5.60590188e+02 1.84441437e+02 5.71367709e+02 9 -1.00489188e+01 -6.14808636e+01 -9.39072261e+01 10 -3.94257186e+02 3.40402655e+01 -3.98024423e+02 11 1.74958178e+02 9.14010672e+01 -1.67374474e+02 12 -3.32976521e+01 9.52770846e+01 8.06120424e+01 13 -1.45450117e+02 1.04480701e+02 -4.04584231e+01 14 8.97983433e+01 1.96959118e+02 -3.14162708e+02 15 9.85889429e+01 -2.06590759e+02 1.99011206e+02 16 2.61950822e+02 3.20630073e+01 4.87957492e+02 17 -5.41661976e+02 -5.26526439e+01 6.62238333e+02 18 -1.56076515e+02 -2.06177807e+02 -1.70746776e+02 19 1.05746141e+00 -1.08986990e+02 8.59008581e+01 20 -5.38887236e+02 -6.72423765e+02 4.95112267e+02 21 -4.10106509e+02 -1.00459117e+02 3.42420697e+02 22 4.44273987e+02 -3.09708141e+02 -1.54221297e+02 23 8.60912443e+01 -7.64643380e+01 1.42563246e+02 24 1.83772037e+02 -1.54243827e+02 3.85656300e+02 25 -3.04966262e+02 2.81144126e+02 -3.14654085e+02 26 -3.38420330e+02 1.88039342e+00 -3.33614910e+02 27 4.20353554e+02 6.54773517e+02 1.54923885e+02 28 -1.48292381e+01 1.52584423e+01 6.41722143e+00 29 -3.72603951e+02 4.97862397e+02 -1.07679623e+02 30 1.39458211e+02 1.77391988e+02 -7.26212828e+01 31 3.99228259e+01 -2.47196323e+01 8.20554635e+01 32 2.91158146e+02 4.04202906e+01 3.87851590e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mn (Configuration in file "config-T-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1271.4370520097364 Forces: 1 -4.36880519e+01 -2.04728753e+02 -2.57867869e+02 2 -3.66396823e+02 -6.29234465e+01 -7.47779021e+02 3 4.43684396e+02 -2.18763679e+02 -6.09784559e+02 4 -9.54888202e+01 2.04007152e+02 1.47703676e+02 5 1.95496689e+01 -4.12967406e+01 -1.95945855e+01 6 1.43552582e+02 -1.23361100e+02 -2.85861375e+01 7 3.67418998e+02 1.35806159e+01 -4.00714586e+02 8 5.60590188e+02 1.84441437e+02 5.71367709e+02 9 -1.00489188e+01 -6.14808636e+01 -9.39072261e+01 10 -3.94257186e+02 3.40402655e+01 -3.98024423e+02 11 1.74958178e+02 9.14010672e+01 -1.67374474e+02 12 -3.32976521e+01 9.52770846e+01 8.06120424e+01 13 -1.45450117e+02 1.04480701e+02 -4.04584231e+01 14 8.97983433e+01 1.96959118e+02 -3.14162708e+02 15 9.85889429e+01 -2.06590759e+02 1.99011206e+02 16 2.61950822e+02 3.20630073e+01 4.87957492e+02 17 -5.41661976e+02 -5.26526439e+01 6.62238333e+02 18 -1.56076515e+02 -2.06177807e+02 -1.70746776e+02 19 1.05746141e+00 -1.08986990e+02 8.59008581e+01 20 -5.38887236e+02 -6.72423765e+02 4.95112267e+02 21 -4.10106509e+02 -1.00459117e+02 3.42420697e+02 22 4.44273987e+02 -3.09708141e+02 -1.54221297e+02 23 8.60912443e+01 -7.64643380e+01 1.42563246e+02 24 1.83772037e+02 -1.54243827e+02 3.85656300e+02 25 -3.04966262e+02 2.81144126e+02 -3.14654085e+02 26 -3.38420330e+02 1.88039342e+00 -3.33614910e+02 27 4.20353554e+02 6.54773517e+02 1.54923885e+02 28 -1.48292381e+01 1.52584423e+01 6.41722143e+00 29 -3.72603951e+02 4.97862397e+02 -1.07679623e+02 30 1.39458211e+02 1.77391988e+02 -7.26212828e+01 31 3.99228259e+01 -2.47196323e+01 8.20554635e+01 32 2.91158146e+02 4.04202906e+01 3.87851590e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 529.2307206937173 Forces: 1 -8.05740941e+00 -4.46592686e+00 -5.16758501e+00 2 -7.39613320e+01 -8.16174370e+01 -2.02853343e+01 3 3.21997996e+02 -1.07426168e+01 -3.28296661e+02 4 -8.70013183e+01 -3.35716349e+01 -1.79035065e+01 5 -1.12617868e+01 -4.59614787e+00 -1.35182038e+01 6 5.91200365e+01 -1.48557998e+01 -5.13002362e+01 7 1.55447117e+02 -5.54321552e+01 -9.60038723e+01 8 -5.08301189e+02 -8.31921832e+01 -3.76170495e+02 9 -1.69870103e+01 -2.80194198e+01 -2.68704114e+01 10 -1.60873403e+01 4.78918109e+01 -1.74185080e+02 11 1.08578957e+01 1.37263702e+02 -1.42813706e+02 12 -7.21398037e+01 4.18345450e+01 9.69311054e+01 13 7.48945857e+01 -1.82879079e+02 -2.70559336e+02 14 5.40473572e+00 1.82446727e+00 -3.21423637e+00 15 1.75553207e+02 5.19005763e+02 -2.01615222e+02 16 1.02008907e+02 2.52427142e+02 3.42361402e+02 17 -3.54599695e+02 -2.15340250e+01 2.84922798e+02 18 -5.48475805e+01 -2.00606895e+02 1.39002288e+02 19 8.37719657e+01 -6.99846136e+01 2.54772004e+01 20 -7.72778092e+01 6.67790929e+01 2.19542117e+01 21 -1.63947935e+02 -4.26046292e+01 1.05532854e+02 22 3.63286256e+02 -3.73384199e+02 5.62521469e+02 23 1.38155677e+02 -1.31267349e+02 2.43926565e+01 24 -1.18874154e+02 1.21371363e+02 5.01383503e+01 25 -2.04720307e+02 -9.13354439e+01 -1.66913093e+02 26 7.11652841e+01 1.06291503e+02 -4.47290938e+01 27 1.25457601e+02 -4.24088350e+01 1.82106599e+02 28 -3.71341291e+01 6.36995386e+01 5.22818848e+01 29 9.72614916e+01 7.61631501e+01 2.02567647e+01 30 4.25196195e+00 1.98570123e+01 4.41254340e+00 31 9.90823985e+00 -6.34648794e+00 2.81331335e+00 32 6.65584204e+00 2.44357893e+01 2.44406319e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 529.2307206937173 Forces: 1 -8.05740941e+00 -4.46592686e+00 -5.16758501e+00 2 -7.39613320e+01 -8.16174370e+01 -2.02853343e+01 3 3.21997996e+02 -1.07426168e+01 -3.28296661e+02 4 -8.70013183e+01 -3.35716349e+01 -1.79035065e+01 5 -1.12617868e+01 -4.59614787e+00 -1.35182038e+01 6 5.91200365e+01 -1.48557998e+01 -5.13002362e+01 7 1.55447117e+02 -5.54321552e+01 -9.60038723e+01 8 -5.08301189e+02 -8.31921832e+01 -3.76170495e+02 9 -1.69870103e+01 -2.80194198e+01 -2.68704114e+01 10 -1.60873403e+01 4.78918109e+01 -1.74185080e+02 11 1.08578957e+01 1.37263702e+02 -1.42813706e+02 12 -7.21398037e+01 4.18345450e+01 9.69311054e+01 13 7.48945857e+01 -1.82879079e+02 -2.70559336e+02 14 5.40473572e+00 1.82446727e+00 -3.21423637e+00 15 1.75553207e+02 5.19005763e+02 -2.01615222e+02 16 1.02008907e+02 2.52427142e+02 3.42361402e+02 17 -3.54599695e+02 -2.15340250e+01 2.84922798e+02 18 -5.48475805e+01 -2.00606895e+02 1.39002288e+02 19 8.37719657e+01 -6.99846136e+01 2.54772004e+01 20 -7.72778092e+01 6.67790929e+01 2.19542117e+01 21 -1.63947935e+02 -4.26046292e+01 1.05532854e+02 22 3.63286256e+02 -3.73384199e+02 5.62521469e+02 23 1.38155677e+02 -1.31267349e+02 2.43926565e+01 24 -1.18874154e+02 1.21371363e+02 5.01383503e+01 25 -2.04720307e+02 -9.13354439e+01 -1.66913093e+02 26 7.11652841e+01 1.06291503e+02 -4.47290938e+01 27 1.25457601e+02 -4.24088350e+01 1.82106599e+02 28 -3.71341291e+01 6.36995386e+01 5.22818848e+01 29 9.72614916e+01 7.61631501e+01 2.02567647e+01 30 4.25196195e+00 1.98570123e+01 4.41254340e+00 31 9.90823985e+00 -6.34648794e+00 2.81331335e+00 32 6.65584204e+00 2.44357893e+01 2.44406319e+01 MIXED STRUCTURE (pbc=False)-- Species = Co Cr Fe Mn Ni (Configuration in file "config-F-CoCrFeMnNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1387.0960239967699 Forces: 1 -7.33731305e+02 -6.92575513e+02 -1.79122743e+02 2 5.33000697e+02 8.95083477e+02 -5.43267452e+02 3 -7.06631563e+02 -3.94473398e+02 7.96336562e+02 4 -4.03160001e+02 -3.12941047e+02 8.59167274e+02 5 1.01805456e+03 -1.21942594e+03 -1.61118547e+03 6 4.19117428e+01 -1.09295018e+02 -1.06968139e+02 7 5.62567926e+01 -3.69027037e+01 1.44427724e+01 8 2.86902482e+02 1.09810235e+03 9.43529481e+02 9 -2.85581457e+02 3.26054590e+02 -4.76964646e+02 10 1.51411654e+02 3.95222620e+02 -4.78875323e+02 11 1.54996563e+02 -1.86253064e+02 3.34189308e+02 12 -3.59132220e+02 -5.69082723e-01 3.51097954e+01 13 -6.08275604e+00 -4.34236760e+01 -1.63578341e+02 14 1.30984683e+01 1.36333830e+02 -1.03443660e+02 15 5.18817864e+01 -4.74652576e+01 1.97402410e+02 16 -5.24651953e+00 1.34578987e+02 1.14394986e+02 17 -6.33617250e+02 -7.40800792e+02 -3.20667243e+02 18 5.78251565e+02 4.92947692e+02 -1.65435020e+02 19 2.29042654e+02 -1.90017076e+02 1.60787798e+02 20 -2.52916765e+02 2.95042358e+02 3.87415757e+02 21 4.65601087e+01 -6.87464209e+01 9.54869130e+01 22 2.67377052e+02 -2.59521926e+02 -6.13392348e+01 23 4.73396511e+00 -2.18952519e+01 1.38858175e+01 24 2.76501158e+01 -7.44953941e+01 7.66051693e+01 25 -2.82924603e+02 8.30051401e+01 -3.72627482e+02 26 1.69655733e+02 1.10377052e+02 2.04476521e+02 27 2.94167912e+02 4.33819309e+01 3.37568897e+02 28 -2.98310905e+01 5.28098501e+01 2.66067671e+01 29 -2.54580174e+02 2.88861132e+02 -6.94641522e+01 30 3.53197013e+01 6.17274522e+00 -2.17031645e+01 31 2.23805226e+01 3.54943281e+01 4.87591569e+01 32 -2.92183665e+01 5.33347227e+00 2.84766869e+01 MIXED STRUCTURE (pbc=True)-- Species = Co Cr Fe Mn Ni (Configuration in file "config-T-CoCrFeMnNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1497.6888845759404 Forces: 1 -7.30702712e+02 -7.02651274e+02 -1.44327414e+02 2 5.31601260e+02 8.95832572e+02 -5.18646413e+02 3 -7.01950471e+02 -3.51630687e+02 7.59917134e+02 4 -3.80963808e+02 -3.26586098e+02 8.63533225e+02 5 1.01752641e+03 -1.22512911e+03 -1.60026260e+03 6 -4.20090496e+01 -1.71498394e+02 -8.17883460e+01 7 3.86525415e+01 1.60104399e+01 4.22971145e+01 8 2.87110354e+02 1.09766344e+03 9.43172805e+02 9 -7.43691049e+01 3.25676016e+02 -5.67903078e+02 10 1.79934009e+02 3.99284444e+02 -4.19558515e+02 11 1.54560691e+02 -1.85881798e+02 3.33714138e+02 12 -2.17878228e+02 6.70235793e+01 7.73756027e+01 13 -5.67991602e+00 -3.80662640e+01 -1.56885931e+02 14 -2.26293593e+01 1.01059345e+02 -1.49604023e+02 15 -1.94835448e+02 -8.13112752e+01 3.08754176e+02 16 -2.04812509e+00 1.22318709e+02 1.13754617e+02 17 -6.40952634e+02 -7.10469298e+02 -3.22144259e+02 18 5.77663318e+02 4.92618582e+02 -1.64919876e+02 19 2.31506565e+02 -1.85441713e+02 1.37021260e+02 20 -2.05694682e+02 3.14788783e+02 3.71320293e+02 21 4.53044734e+01 -5.91755179e+01 9.40667364e+01 22 2.36003827e+02 -2.56026152e+02 -7.49029838e+01 23 -2.42447302e+01 -3.19335994e-01 5.54544593e+01 24 2.70718061e+01 -7.24648054e+01 5.35824603e+01 25 -2.66428491e+02 8.62442979e+01 -3.80315117e+02 26 1.81327987e+02 4.15696849e+01 2.29931951e+02 27 3.02098592e+02 3.52368225e+01 3.08748675e+02 28 -1.45402655e+01 9.63179012e+01 -2.55873724e+01 29 -2.53921298e+02 2.89032336e+02 -6.88134549e+01 30 2.98939740e+01 -3.66654698e+01 -5.76315834e+01 31 -3.70848218e+01 2.80643884e+01 1.06345298e+01 32 -2.43226649e+01 -5.42414825e+00 3.00117899e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==10201== Memcheck, a memory error detector ==10201== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==10201== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==10201== Command: python runner2.py Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 ==10201== ==10899== Warning: invalid file descriptor 4096 in syscall close() ==10899== Warning: invalid file descriptor 4097 in syscall close() ==10899== Warning: invalid file descriptor 4098 in syscall close() ==10899== Warning: invalid file descriptor 4099 in syscall close() ==10899== Use --log-fd= to select an alternative log fd. ==10899== Warning: invalid file descriptor 4100 in syscall close() ==10899== Warning: invalid file descriptor 4101 in syscall close() -------------------------------------------------------------------------- By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl_openib_allow_ib MCA parameter to true. Local host: pd-compute-3-40 Local adapter: qib0 Local port: 1 -------------------------------------------------------------------------- ==10201== Conditional jump or move depends on uninitialised value(s) ==10201== at 0x10CD397B: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_btl_openib.so) ==10201== by 0x2BC309C8: mca_btl_base_select (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x10CC0527: mca_bml_r2_component_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_bml_r2.so) ==10201== by 0x2B7FA70A: mca_bml_base_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==10201== by 0x2B83A714: ompi_mpi_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==10201== by 0x2B7DE072: PMPI_Init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==10201== by 0x2AC815A5: lammps_mpi_init (in /usr/local/lib/liblammps.so.0) ==10201== by 0x2AC815DF: lammps_open (in /usr/local/lib/liblammps.so.0) ==10201== by 0x52BCFF4: ??? (in /usr/lib/x86_64-linux-gnu/libffi.so.7.1.0) ==10201== by 0x52BC409: ??? (in /usr/lib/x86_64-linux-gnu/libffi.so.7.1.0) ==10201== by 0x851B315: _ctypes_callproc (in /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so) ==10201== by 0x851BAF6: ??? (in /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so) ==10201== -------------------------------------------------------------------------- WARNING: There is at least non-excluded one OpenFabrics device found, but there are no active ports detected (or Open MPI was unable to use them). This is most certainly not what you wanted. Check your cables, subnet manager configuration, etc. The openib BTL will be ignored for this job. Local host: pd-compute-3-40 -------------------------------------------------------------------------- ==10201== Conditional jump or move depends on uninitialised value(s) ==10201== at 0x2BBEAE84: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC40E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x10CB04B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==10201== by 0x2BC40FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BBEB2FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC3B75A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x4884EFB: _nl_unload_locale (loadlocale.c:298) ==10201== by 0x49EB44D: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EA336: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EBAB1: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==10201== by 0x4899B41: __run_exit_handlers (exit.c:132) ==10201== ==10201== Use of uninitialised value of size 8 ==10201== at 0x2BBEAEAD: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC40E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x10CB04B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==10201== by 0x2BC40FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BBEB2FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC3B75A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x4884EFB: _nl_unload_locale (loadlocale.c:298) ==10201== by 0x49EB44D: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EA336: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EBAB1: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==10201== by 0x4899B41: __run_exit_handlers (exit.c:132) ==10201== ==10201== Use of uninitialised value of size 8 ==10201== at 0x2BBEAEB4: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC40E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x10CB04B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==10201== by 0x2BC40FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BBEB2FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC3B75A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x4884EFB: _nl_unload_locale (loadlocale.c:298) ==10201== by 0x49EB44D: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EA336: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EBAB1: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==10201== by 0x4899B41: __run_exit_handlers (exit.c:132) ==10201== ==10201== Use of uninitialised value of size 8 ==10201== at 0x2BBEAED3: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC40E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x10CB04B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==10201== by 0x2BC40FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BBEB2FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC3B75A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x4884EFB: _nl_unload_locale (loadlocale.c:298) ==10201== by 0x49EB44D: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EA336: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x49EBAB1: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==10201== by 0x4899B41: __run_exit_handlers (exit.c:132) ==10201== ==10201== Conditional jump or move depends on uninitialised value(s) ==10201== at 0x2BBEAF09: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC40E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x10CB04B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==10201== by 0x2BC40FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BBEB2FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x2BC3B75A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==10201== by 0x49EBAB1: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==10201== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==10201== by 0x4899B41: __run_exit_handlers (exit.c:132) ==10201== by 0x4899BDF: exit (exit.c:139) ==10201== by 0x48770B9: (below main) (libc-start.c:342) ==10201== ==10201== ==10201== HEAP SUMMARY: ==10201== in use at exit: 7,310,079 bytes in 14,094 blocks ==10201== total heap usage: 23,016,693 allocs, 23,002,599 frees, 1,579,567,514 bytes allocated ==10201== ==10201== LEAK SUMMARY: ==10201== definitely lost: 11,566 bytes in 32 blocks ==10201== indirectly lost: 33 bytes in 4 blocks ==10201== possibly lost: 1,107,549 bytes in 371 blocks ==10201== still reachable: 6,190,899 bytes in 13,686 blocks ==10201== suppressed: 32 bytes in 1 blocks ==10201== Rerun with --leak-check=full to see details of leaked memory ==10201== ==10201== Use --track-origins=yes to see where uninitialised values come from ==10201== For lists of detected and suppressed errors, rerun with: -s ==10201== ERROR SUMMARY: 10 errors from 6 contexts (suppressed: 10648 from 568) ================================================================================ 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" (Search for the word "lost" in the file to identify memory leaks.) Grade: F Comment: Memory leak detected.