!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdCo__MO_101997554790_001 Supported species : Co Pd 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 = -47.61876189166681 Forces: 1 -3.15759830e+00 -9.15148246e+00 -9.45755706e+00 2 -2.65478466e+00 3.65027370e+00 -3.46478387e+00 3 4.73041145e+00 -4.75678479e+00 -7.63670929e-01 4 -3.49718850e+00 1.06995503e+01 7.64724391e+00 5 2.28977571e+00 -6.15993062e+00 -8.11765349e-01 6 2.24136588e+00 2.06236143e+00 -2.68336360e+00 7 3.75374821e+00 -1.58341306e+01 -1.38065374e+01 8 -1.44519231e+01 -1.48322243e+01 -1.98803219e+00 9 -4.69377271e+00 -2.21980712e+00 -5.09429491e+00 10 -4.88752486e+00 8.66337765e+00 -9.22817378e+00 11 -5.53343224e+00 -7.12226298e+00 2.28188002e+00 12 -3.51688324e+00 6.22230037e+00 -2.53897132e+00 13 -1.54162658e+00 -4.74403618e+00 -2.12139222e+01 14 3.24344001e+00 3.25494862e+00 -1.02695063e+00 15 2.44907477e+01 7.62032630e+00 1.96224411e+00 16 7.20869196e+00 1.64100614e+01 6.66487685e+00 17 -6.07811506e+00 -2.97317819e+00 -4.84677716e-01 18 2.32150038e-01 7.81460224e+00 -8.45752687e+00 19 -4.16202710e-01 -1.13061287e+01 5.90789271e+00 20 -4.03307834e+00 3.00399371e+00 3.53371047e+00 21 -5.68865700e+00 -6.20239096e+00 3.76535607e+00 22 1.14322720e+01 1.03917278e+01 1.19402959e+01 23 1.72790588e+00 -3.07970745e-01 3.36812857e+00 24 4.76187441e+00 3.65368011e+00 6.53062733e+00 25 -7.11609611e+00 -5.88818181e+00 2.87071318e+00 26 -4.19482124e+00 1.07330761e+01 -4.28784976e+00 27 6.36389715e+00 -1.67994386e+01 7.53052826e+00 28 -1.31692968e+01 1.16571569e+01 2.73089216e+00 29 -2.86185874e+00 -3.40455465e+00 6.20292743e+00 30 3.62216419e+00 6.95211795e+00 -4.66682882e+00 31 6.57530080e+00 -8.56220180e+00 9.11982949e+00 32 4.81911479e+00 7.47514998e+00 7.91776006e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -47.61876189166681 Forces: 1 -3.15759830e+00 -9.15148246e+00 -9.45755706e+00 2 -2.65478466e+00 3.65027370e+00 -3.46478387e+00 3 4.73041145e+00 -4.75678479e+00 -7.63670929e-01 4 -3.49718850e+00 1.06995503e+01 7.64724391e+00 5 2.28977571e+00 -6.15993062e+00 -8.11765349e-01 6 2.24136588e+00 2.06236143e+00 -2.68336360e+00 7 3.75374821e+00 -1.58341306e+01 -1.38065374e+01 8 -1.44519231e+01 -1.48322243e+01 -1.98803219e+00 9 -4.69377271e+00 -2.21980712e+00 -5.09429491e+00 10 -4.88752486e+00 8.66337765e+00 -9.22817378e+00 11 -5.53343224e+00 -7.12226298e+00 2.28188002e+00 12 -3.51688324e+00 6.22230037e+00 -2.53897132e+00 13 -1.54162658e+00 -4.74403618e+00 -2.12139222e+01 14 3.24344001e+00 3.25494862e+00 -1.02695063e+00 15 2.44907477e+01 7.62032630e+00 1.96224411e+00 16 7.20869196e+00 1.64100614e+01 6.66487685e+00 17 -6.07811506e+00 -2.97317819e+00 -4.84677716e-01 18 2.32150038e-01 7.81460224e+00 -8.45752687e+00 19 -4.16202710e-01 -1.13061287e+01 5.90789271e+00 20 -4.03307834e+00 3.00399371e+00 3.53371047e+00 21 -5.68865700e+00 -6.20239096e+00 3.76535607e+00 22 1.14322720e+01 1.03917278e+01 1.19402959e+01 23 1.72790588e+00 -3.07970745e-01 3.36812857e+00 24 4.76187441e+00 3.65368011e+00 6.53062733e+00 25 -7.11609611e+00 -5.88818181e+00 2.87071318e+00 26 -4.19482124e+00 1.07330761e+01 -4.28784976e+00 27 6.36389715e+00 -1.67994386e+01 7.53052826e+00 28 -1.31692968e+01 1.16571569e+01 2.73089216e+00 29 -2.86185874e+00 -3.40455465e+00 6.20292743e+00 30 3.62216419e+00 6.95211795e+00 -4.66682882e+00 31 6.57530080e+00 -8.56220180e+00 9.11982949e+00 32 4.81911479e+00 7.47514998e+00 7.91776006e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 231.7688371555525 Forces: 1 -2.05217137e+01 -2.17892404e+01 -2.02410145e+01 2 -1.64142853e+01 -1.69837001e+01 -5.92764604e+01 3 -7.54189904e-01 -2.92615483e+01 2.72843495e+01 4 -3.52013368e+01 -8.50024619e+00 -6.21974171e+00 5 4.03417482e+00 -3.79715357e+01 -3.25957411e+01 6 2.85351226e+01 -4.68214924e-01 -2.58850920e+01 7 -8.27884156e+00 -6.21853429e+01 -2.12265033e+01 8 1.79179061e+01 -1.84667850e+01 2.38722835e+01 9 -1.59278277e+01 1.07653408e+00 -1.27325738e+01 10 -5.07510921e+00 2.11979719e+01 -1.91693005e+01 11 -1.84798976e+01 3.83656808e+01 1.86845777e+01 12 -5.31653418e+00 1.75695206e+01 -4.57465495e+00 13 2.29502126e+01 2.30302629e+01 -3.66848194e+01 14 4.29556979e+00 8.65780305e+00 -4.88756611e+00 15 2.43259003e+01 1.95382623e+01 5.28762834e+00 16 2.48111323e+01 2.43174830e+01 -3.64741510e+01 17 -7.28988324e+00 -1.08061626e+01 1.49147575e+00 18 1.08171639e+01 -1.76831061e-01 1.40494610e+01 19 -9.83709534e+00 -1.72616165e+01 1.82466711e+01 20 -1.59312568e+01 4.18504905e-01 2.14681934e+01 21 -2.04407317e+01 -3.18137227e+01 -1.43703359e+01 22 4.89328083e+01 6.36575479e+01 3.35630964e+01 23 2.63824680e+01 -1.29472528e+01 2.65833793e+01 24 3.96964306e+00 -3.70197406e+01 6.06431905e+01 25 -2.71942587e+01 1.70056079e+01 1.33244871e+01 26 -4.71360860e+01 4.48649626e+01 -4.88731796e+01 27 -3.87927468e+01 -8.67182436e+01 8.50112820e+01 28 -5.50543200e+01 2.47274460e+01 1.56194153e+01 29 -3.68234169e+01 -3.84316624e+01 -7.36928581e+01 30 1.06666166e+02 6.90440974e+01 -4.24142966e+01 31 4.75357616e+01 -1.40534851e+01 4.22232048e+01 32 1.32955015e+01 7.13836457e+01 5.19655932e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 231.7688371555525 Forces: 1 -2.05217137e+01 -2.17892404e+01 -2.02410145e+01 2 -1.64142853e+01 -1.69837001e+01 -5.92764604e+01 3 -7.54189904e-01 -2.92615483e+01 2.72843495e+01 4 -3.52013368e+01 -8.50024619e+00 -6.21974171e+00 5 4.03417482e+00 -3.79715357e+01 -3.25957411e+01 6 2.85351226e+01 -4.68214924e-01 -2.58850920e+01 7 -8.27884156e+00 -6.21853429e+01 -2.12265033e+01 8 1.79179061e+01 -1.84667850e+01 2.38722835e+01 9 -1.59278277e+01 1.07653408e+00 -1.27325738e+01 10 -5.07510921e+00 2.11979719e+01 -1.91693005e+01 11 -1.84798976e+01 3.83656808e+01 1.86845777e+01 12 -5.31653418e+00 1.75695206e+01 -4.57465495e+00 13 2.29502126e+01 2.30302629e+01 -3.66848194e+01 14 4.29556979e+00 8.65780305e+00 -4.88756611e+00 15 2.43259003e+01 1.95382623e+01 5.28762834e+00 16 2.48111323e+01 2.43174830e+01 -3.64741510e+01 17 -7.28988324e+00 -1.08061626e+01 1.49147575e+00 18 1.08171639e+01 -1.76831061e-01 1.40494610e+01 19 -9.83709534e+00 -1.72616165e+01 1.82466711e+01 20 -1.59312568e+01 4.18504905e-01 2.14681934e+01 21 -2.04407317e+01 -3.18137227e+01 -1.43703359e+01 22 4.89328083e+01 6.36575479e+01 3.35630964e+01 23 2.63824680e+01 -1.29472528e+01 2.65833793e+01 24 3.96964306e+00 -3.70197406e+01 6.06431905e+01 25 -2.71942587e+01 1.70056079e+01 1.33244871e+01 26 -4.71360860e+01 4.48649626e+01 -4.88731796e+01 27 -3.87927468e+01 -8.67182436e+01 8.50112820e+01 28 -5.50543200e+01 2.47274460e+01 1.56194153e+01 29 -3.68234169e+01 -3.84316624e+01 -7.36928581e+01 30 1.06666166e+02 6.90440974e+01 -4.24142966e+01 31 4.75357616e+01 -1.40534851e+01 4.22232048e+01 32 1.32955015e+01 7.13836457e+01 5.19655932e+01 MIXED STRUCTURE (pbc=False)-- Species = Co Pd (Configuration in file "config-F-CoPd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 464.2770238444462 Forces: 1 -1.68250697e+00 -1.82654754e+01 -2.45599505e+01 2 -2.06285643e+01 -4.25027257e+01 -7.91287378e+01 3 2.90697381e+01 -6.05944490e+01 -3.01303793e+01 4 -7.21693546e+01 7.84145112e+01 -7.43772093e+01 5 -3.77043988e+01 -5.90962160e+01 -5.11515306e+01 6 3.52294726e+01 8.94424445e+01 -6.21148030e+01 7 5.59991001e+01 -8.97203788e+01 7.69060340e+01 8 3.27385143e+01 -3.06147624e+01 -8.52083928e+00 9 -4.13806478e+01 1.03642838e+01 -3.41417483e+01 10 -4.41520516e+00 1.81218623e+01 -1.88054281e+01 11 -1.04758440e+02 5.24026878e+01 1.52321751e+02 12 -2.21525250e+02 -1.98283674e+01 -2.06838922e+02 13 8.55382828e+01 -6.15292739e+00 -1.04070374e+02 14 4.55997298e+01 3.36498100e+01 -6.39164775e+01 15 4.19859943e+01 -4.80442271e+01 5.46008255e+00 16 -4.29377680e+01 5.99872577e+01 3.49663564e+01 17 -1.12513867e+02 -1.56199338e+02 4.53504354e+01 18 1.54218622e+02 1.05809236e+02 2.06949099e+01 19 -4.24556358e+00 -1.45056261e+01 2.82976569e+01 20 -4.22362468e+01 4.35377670e+00 4.72224256e+01 21 -2.66462423e+01 -2.23536550e+01 -4.69181912e+01 22 4.13204009e+01 1.89204923e+01 -1.78874819e+01 23 4.92787009e+01 -4.96526474e+01 6.60731941e+01 24 3.92304979e+01 -1.19929211e+02 1.92633943e+02 25 -6.20949522e+01 -2.66892725e+01 8.47070476e+00 26 2.45920556e+02 9.18814960e+01 2.02998171e+02 27 -6.00222490e+01 -3.04483490e+01 2.20830266e+01 28 -1.52639426e+01 1.45851338e+01 1.64564189e+01 29 -6.24886140e+01 1.09515615e+02 -1.62281429e+02 30 1.58389558e+00 1.06125246e+02 -9.24157010e+01 31 5.52106643e+01 -8.86243802e+01 1.04013456e+02 32 1.97896439e+01 8.96481550e+01 5.33106358e+01 MIXED STRUCTURE (pbc=True)-- Species = Co Pd (Configuration in file "config-T-CoPd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 539.6746430418808 Forces: 1 -3.59203636e+00 -1.20549374e+01 -1.85557963e+01 2 -1.87119967e+01 -4.61872392e+01 -6.69875871e+01 3 2.95784682e+01 -3.86884755e+01 -3.69016813e+01 4 -2.61341161e+01 8.37869070e+01 -7.51078388e+01 5 -3.57230616e+01 -4.46290787e+01 -3.58850881e+01 6 2.46137119e+01 9.17446039e+01 -6.94072505e+01 7 3.41938148e+01 -9.35735370e+01 6.67839618e+01 8 3.20683233e+01 -2.97461568e+01 -6.99332648e+00 9 -3.89329502e+01 2.86902095e+00 -2.43633498e+01 10 -4.70501713e+00 1.58267288e+01 2.59577202e+00 11 -1.05666402e+02 5.62371398e+01 1.46720450e+02 12 -2.22440499e+02 -2.70311602e+01 -2.09848830e+02 13 9.15631318e+01 -1.00429740e+01 -8.88914764e+01 14 3.83252181e+01 3.49215485e+01 -4.27819515e+01 15 3.78668514e+01 -4.66610458e+01 5.78056310e+00 16 -4.11662627e+01 3.05569980e+01 3.18542517e+01 17 -7.86935361e+01 -1.55105864e+02 4.14576001e+01 18 1.46580983e+02 9.88635019e+01 2.25923058e+01 19 -8.71010029e+00 -2.75506748e+00 1.48330913e+01 20 -1.16175514e+01 7.93546483e+00 6.62033159e+01 21 -3.16777713e+01 7.92097851e+00 -4.01442843e+01 22 -3.67687590e+01 3.65188467e+01 -1.61301963e+01 23 4.14613405e+01 -4.71709966e+01 5.87244174e+01 24 4.12131514e+01 -1.18776096e+02 1.83779355e+02 25 -4.83005887e+01 -2.29754835e+01 4.72187037e+00 26 2.54913002e+02 6.48366093e+01 2.11596765e+02 27 -5.99244403e+01 -2.76071585e+01 3.89431760e-01 28 2.13836610e-01 2.19006048e+01 2.80818928e+00 29 -6.52650673e+01 1.12824809e+02 -1.64380972e+02 30 4.29827488e-01 8.75606548e+01 -8.77837102e+01 31 3.88404559e+01 -1.08000896e+02 8.51131774e+01 32 2.61680398e+01 7.67017495e+01 3.82088213e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.