!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 Supported species : Cr Fe 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 = 819.6321828982333 Forces: 1 -4.72252210e+01 -7.73195312e+01 -9.58382455e+01 2 -6.39908800e+01 9.70954905e+01 -1.68092342e+01 3 8.59644020e+01 -1.16560500e+02 -6.64499788e+01 4 -9.09787241e+01 7.71986384e+01 2.75968961e+01 5 4.78207007e+01 -1.15903283e+02 7.28052247e+00 6 3.76078044e+01 4.24859384e+01 -4.06144898e+01 7 7.81101472e+01 -2.00113767e+02 -1.80488944e+02 8 -1.33212388e+02 -1.32658695e+02 -5.32276067e+01 9 -7.68780683e+01 -1.03585465e+02 -1.33543337e+02 10 -3.65194387e+01 1.65822488e+02 -1.63051416e+02 11 -6.12751033e+01 -1.00950457e+02 6.06442488e+01 12 -7.86383995e+01 9.40813975e+01 7.45070658e+01 13 -4.86632003e+01 -1.29563432e+02 -2.97588607e+02 14 7.32968297e+01 1.25636063e+02 -6.82930757e+01 15 2.75674276e+02 -1.26545568e+02 3.04763004e+01 16 5.44517078e+01 2.71351111e+02 6.37335947e+01 17 -1.46321856e+02 -6.81919715e+01 -5.95073997e+01 18 4.70139765e+01 1.25689095e+02 3.80478890e+01 19 6.62933292e+01 -1.37017333e+02 7.23877514e+01 20 -4.36885571e+01 9.00829363e+01 6.46460700e+01 21 -1.54595602e+02 -7.46161911e+01 7.19602324e+01 22 1.59398032e+02 1.66337057e+02 1.00381422e+02 23 3.46610066e+01 -1.77091860e+01 8.71115413e+01 24 5.71996105e+01 5.20871537e+01 4.34432781e+01 25 -1.44579378e+02 -1.21202962e+02 -1.04513783e+02 26 -6.25006562e+01 1.95351625e+02 -9.84515972e+01 27 6.83316403e+01 -2.32539410e+02 1.59268921e+02 28 -1.55793508e+02 1.69226617e+02 8.98164814e+01 29 -5.11562065e+01 -1.05018060e+02 8.99962520e+01 30 8.19606952e+01 1.19571242e+02 6.98887986e+01 31 1.49445959e+02 -7.19116458e+01 8.19951592e+01 32 7.87870708e+01 1.39390604e+02 1.45195289e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 819.6321828982333 Forces: 1 -4.72252210e+01 -7.73195312e+01 -9.58382455e+01 2 -6.39908800e+01 9.70954905e+01 -1.68092342e+01 3 8.59644020e+01 -1.16560500e+02 -6.64499788e+01 4 -9.09787241e+01 7.71986384e+01 2.75968961e+01 5 4.78207007e+01 -1.15903283e+02 7.28052247e+00 6 3.76078044e+01 4.24859384e+01 -4.06144898e+01 7 7.81101472e+01 -2.00113767e+02 -1.80488944e+02 8 -1.33212388e+02 -1.32658695e+02 -5.32276067e+01 9 -7.68780683e+01 -1.03585465e+02 -1.33543337e+02 10 -3.65194387e+01 1.65822488e+02 -1.63051416e+02 11 -6.12751033e+01 -1.00950457e+02 6.06442488e+01 12 -7.86383995e+01 9.40813975e+01 7.45070658e+01 13 -4.86632003e+01 -1.29563432e+02 -2.97588607e+02 14 7.32968297e+01 1.25636063e+02 -6.82930757e+01 15 2.75674276e+02 -1.26545568e+02 3.04763004e+01 16 5.44517078e+01 2.71351111e+02 6.37335947e+01 17 -1.46321856e+02 -6.81919715e+01 -5.95073997e+01 18 4.70139765e+01 1.25689095e+02 3.80478890e+01 19 6.62933292e+01 -1.37017333e+02 7.23877514e+01 20 -4.36885571e+01 9.00829363e+01 6.46460700e+01 21 -1.54595602e+02 -7.46161911e+01 7.19602324e+01 22 1.59398032e+02 1.66337057e+02 1.00381422e+02 23 3.46610066e+01 -1.77091860e+01 8.71115413e+01 24 5.71996105e+01 5.20871537e+01 4.34432781e+01 25 -1.44579378e+02 -1.21202962e+02 -1.04513783e+02 26 -6.25006562e+01 1.95351625e+02 -9.84515972e+01 27 6.83316403e+01 -2.32539410e+02 1.59268921e+02 28 -1.55793508e+02 1.69226617e+02 8.98164814e+01 29 -5.11562065e+01 -1.05018060e+02 8.99962520e+01 30 8.19606952e+01 1.19571242e+02 6.98887986e+01 31 1.49445959e+02 -7.19116458e+01 8.19951592e+01 32 7.87870708e+01 1.39390604e+02 1.45195289e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 116.24993715164983 Forces: 1 -1.84518774e+01 -1.11219342e+01 -1.69693614e+01 2 -3.91856089e+00 -1.09559944e+01 -4.98582779e+01 3 1.06641997e+01 -1.44262235e+01 3.00713783e+00 4 -5.95854457e+01 -1.97314416e+01 4.32474828e+00 5 -1.21746242e+01 -3.01998403e+01 -2.44347424e+01 6 1.89011906e+01 1.66831376e+01 -8.85229061e+00 7 9.75124009e+00 -9.24162973e+00 1.40689351e+01 8 3.27594114e+01 -2.76719977e+00 2.81954331e+01 9 -1.75673311e+01 1.23162220e+01 -1.46981108e+01 10 -3.88504343e+01 4.08475216e+01 -4.25062260e+00 11 2.49819787e+01 5.05058700e+01 -6.35676347e+01 12 -2.40345169e+01 5.47422838e+01 -5.16066108e+01 13 3.01886545e+01 -3.94037525e+01 -1.35117347e+01 14 1.81359621e+01 3.26961840e+00 -1.20001563e+01 15 1.89643414e+01 1.61360393e+01 -2.14570416e+01 16 -7.38177842e-01 1.28802571e+01 2.15445651e+01 17 -3.04951656e+01 -7.47784421e+00 -2.76744549e+01 18 1.06138311e+01 -5.83924234e+01 5.89409532e+01 19 1.60602632e+01 -2.01717102e+01 3.90707447e+01 20 -1.82622036e+01 1.63036777e+01 1.23467247e+01 21 2.43914819e+01 -1.94341054e+00 -1.35307486e+01 22 1.32425742e+01 -2.34601668e+01 -1.29513550e+01 23 3.82355729e+00 -5.12672430e+00 1.61554111e+00 24 -2.30943326e+01 -6.39789070e+00 1.89672745e+01 25 -4.28129245e+01 -5.42061885e+01 4.51751652e+01 26 4.49196014e+01 3.85364357e+01 -9.66008976e+00 27 6.95309698e+00 2.99303293e+00 1.02592467e+01 28 -4.37680216e+01 1.15243001e+01 4.13722855e+01 29 2.88678023e+01 1.63092661e+01 2.77029985e+01 30 2.18195850e+01 3.54107613e+00 -1.79209996e+01 31 1.55528050e+01 1.67073357e+01 1.51541636e+01 32 -1.68379604e+01 1.72830039e+00 2.11983147e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 116.24993715164983 Forces: 1 -1.84518774e+01 -1.11219342e+01 -1.69693614e+01 2 -3.91856089e+00 -1.09559944e+01 -4.98582779e+01 3 1.06641997e+01 -1.44262235e+01 3.00713783e+00 4 -5.95854457e+01 -1.97314416e+01 4.32474828e+00 5 -1.21746242e+01 -3.01998403e+01 -2.44347424e+01 6 1.89011906e+01 1.66831376e+01 -8.85229061e+00 7 9.75124009e+00 -9.24162973e+00 1.40689351e+01 8 3.27594114e+01 -2.76719977e+00 2.81954331e+01 9 -1.75673311e+01 1.23162220e+01 -1.46981108e+01 10 -3.88504343e+01 4.08475216e+01 -4.25062260e+00 11 2.49819787e+01 5.05058700e+01 -6.35676347e+01 12 -2.40345169e+01 5.47422838e+01 -5.16066108e+01 13 3.01886545e+01 -3.94037525e+01 -1.35117347e+01 14 1.81359621e+01 3.26961840e+00 -1.20001563e+01 15 1.89643414e+01 1.61360393e+01 -2.14570416e+01 16 -7.38177842e-01 1.28802571e+01 2.15445651e+01 17 -3.04951656e+01 -7.47784421e+00 -2.76744549e+01 18 1.06138311e+01 -5.83924234e+01 5.89409532e+01 19 1.60602632e+01 -2.01717102e+01 3.90707447e+01 20 -1.82622036e+01 1.63036777e+01 1.23467247e+01 21 2.43914819e+01 -1.94341054e+00 -1.35307486e+01 22 1.32425742e+01 -2.34601668e+01 -1.29513550e+01 23 3.82355729e+00 -5.12672430e+00 1.61554111e+00 24 -2.30943326e+01 -6.39789070e+00 1.89672745e+01 25 -4.28129245e+01 -5.42061885e+01 4.51751652e+01 26 4.49196014e+01 3.85364357e+01 -9.66008976e+00 27 6.95309698e+00 2.99303293e+00 1.02592467e+01 28 -4.37680216e+01 1.15243001e+01 4.13722855e+01 29 2.88678023e+01 1.63092661e+01 2.77029985e+01 30 2.18195850e+01 3.54107613e+00 -1.79209996e+01 31 1.55528050e+01 1.67073357e+01 1.51541636e+01 32 -1.68379604e+01 1.72830039e+00 2.11983147e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 29.69557132234598 Forces: 1 -2.01360700e+01 -2.90824965e+01 -1.68867980e+01 2 1.62892071e+01 2.38569655e+01 -8.39334847e+00 3 2.15496004e+01 -1.14009778e+01 -2.64999610e+00 4 -1.24737042e+01 1.76501813e+01 9.01835999e-01 5 -1.93412481e+00 -1.03409371e+01 -7.37096608e+00 6 7.49086469e+00 2.91920238e+00 -3.48380261e+00 7 2.13118403e+01 -2.29273688e+01 -6.84966222e+00 8 -2.07582226e+01 2.00579103e+01 -6.08173512e+00 9 -9.19903250e+00 -1.30436347e+01 -1.20006565e+01 10 3.16598562e+01 1.35683502e+01 -2.75238602e+01 11 -1.81193605e+00 -2.11710869e+01 -1.00931411e+01 12 -3.32015661e+01 1.29830373e+01 2.69124694e+01 13 -2.15394558e+01 -1.78697485e+01 -7.40204896e+00 14 2.15247830e+01 2.87587311e+01 -1.55549004e+01 15 2.37754128e+01 -4.67671407e+01 -3.07329397e+01 16 3.25959969e+01 2.70689034e+01 -4.83406232e+01 17 -1.75319246e+01 -1.67493467e+01 -1.58335626e+00 18 -8.20341265e+00 -1.45604480e+00 -7.54108097e-01 19 1.12691325e+01 -1.23961472e+01 1.18456398e+01 20 -1.41597061e+01 1.77027112e+01 1.94325727e+01 21 -1.58414261e+01 -1.72905562e+01 -1.29543831e+01 22 1.43662020e+01 1.66146454e+01 -5.68029828e+00 23 2.46963135e+01 -2.17068295e+01 2.18188636e+01 24 -2.32015717e+01 -1.95573120e+00 1.36461457e+01 25 -1.26593383e+01 -8.99330480e+00 -1.37317178e+00 26 -4.46988094e+01 8.45064943e+00 4.47985127e+01 27 7.88877668e+00 -1.87260357e-02 8.42583855e+00 28 -3.38812816e+00 1.02395810e+01 4.83262565e+00 29 -1.97905473e+01 -2.51422228e+01 1.66665889e+01 30 3.23201535e+01 5.50590903e+01 4.14796643e+01 31 1.50528590e+01 1.88277649e+01 5.37723503e+00 32 -1.26202219e+00 4.55457641e+00 9.57180381e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 29.69557132234598 Forces: 1 -2.01360700e+01 -2.90824965e+01 -1.68867980e+01 2 1.62892071e+01 2.38569655e+01 -8.39334847e+00 3 2.15496004e+01 -1.14009778e+01 -2.64999610e+00 4 -1.24737042e+01 1.76501813e+01 9.01835999e-01 5 -1.93412481e+00 -1.03409371e+01 -7.37096608e+00 6 7.49086469e+00 2.91920238e+00 -3.48380261e+00 7 2.13118403e+01 -2.29273688e+01 -6.84966222e+00 8 -2.07582226e+01 2.00579103e+01 -6.08173512e+00 9 -9.19903250e+00 -1.30436347e+01 -1.20006565e+01 10 3.16598562e+01 1.35683502e+01 -2.75238602e+01 11 -1.81193605e+00 -2.11710869e+01 -1.00931411e+01 12 -3.32015661e+01 1.29830373e+01 2.69124694e+01 13 -2.15394558e+01 -1.78697485e+01 -7.40204896e+00 14 2.15247830e+01 2.87587311e+01 -1.55549004e+01 15 2.37754128e+01 -4.67671407e+01 -3.07329397e+01 16 3.25959969e+01 2.70689034e+01 -4.83406232e+01 17 -1.75319246e+01 -1.67493467e+01 -1.58335626e+00 18 -8.20341265e+00 -1.45604480e+00 -7.54108097e-01 19 1.12691325e+01 -1.23961472e+01 1.18456398e+01 20 -1.41597061e+01 1.77027112e+01 1.94325727e+01 21 -1.58414261e+01 -1.72905562e+01 -1.29543831e+01 22 1.43662020e+01 1.66146454e+01 -5.68029828e+00 23 2.46963135e+01 -2.17068295e+01 2.18188636e+01 24 -2.32015717e+01 -1.95573120e+00 1.36461457e+01 25 -1.26593383e+01 -8.99330480e+00 -1.37317178e+00 26 -4.46988094e+01 8.45064943e+00 4.47985127e+01 27 7.88877668e+00 -1.87260357e-02 8.42583855e+00 28 -3.38812816e+00 1.02395810e+01 4.83262565e+00 29 -1.97905473e+01 -2.51422228e+01 1.66665889e+01 30 3.23201535e+01 5.50590903e+01 4.14796643e+01 31 1.50528590e+01 1.88277649e+01 5.37723503e+00 32 -1.26202219e+00 4.55457641e+00 9.57180381e+00 ERROR: Unable to perform verification check. Message =