!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeShimBaskes_2003_Pd__MO_307252285625_000 Supported species : Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 280.2880145393006 Forces: 1 -4.95394163e+00 -2.31106440e+01 -2.23681395e+01 2 -2.52507163e+01 1.73274780e+01 -2.36137658e+01 3 1.30271785e+01 -4.32172862e+01 -1.90192802e+01 4 -2.91269619e+01 1.88352744e+01 1.12549853e+01 5 2.07522351e+00 -4.64610735e+01 -9.17953880e+00 6 2.09003591e+01 1.68538386e+01 -2.32246732e+01 7 7.34162931e+00 -8.30581860e+01 -6.71704028e+01 8 -1.53955798e+01 -4.21024203e+01 2.29598926e+00 9 -3.30775565e+01 -1.87408237e+01 -4.16881950e+01 10 -8.59092928e+00 8.61909883e+01 -5.38648084e+01 11 -4.50166040e+01 -6.44576511e+01 4.84823981e+01 12 -4.12649126e+01 5.70806334e+01 -3.41917948e+00 13 5.55691231e+01 -1.82531426e+01 -7.70282727e+01 14 1.26272373e+01 1.85509292e+01 -1.07970686e+01 15 8.08482067e+01 -7.66555994e+00 -9.57762873e+00 16 2.13754424e+01 8.12567381e+01 -2.51586860e+01 17 -3.96758127e+01 -2.10626174e+01 -1.20944706e+01 18 9.35135330e+00 3.05205952e+01 1.46280456e+01 19 1.82532674e+01 -2.59569365e+01 2.23285748e+01 20 -1.49118111e+01 2.12286084e+01 1.98499231e+01 21 -3.80114206e+01 -2.87736093e+01 1.81157884e+01 22 6.14135044e+01 7.93673240e+01 6.20755730e+01 23 1.10690240e+01 -4.94464983e+00 1.73800613e+01 24 8.22750941e+00 5.30196003e-01 1.36581094e+01 25 -1.61327811e+01 -2.56995774e+01 2.74568885e+01 26 -6.84716837e+01 6.26258865e+01 -3.66319721e+00 27 4.96661522e+01 -1.12039370e+02 2.49008150e+01 28 -8.87678060e+01 8.60150344e+01 9.37778600e+00 29 -6.77240099e+00 -7.75161727e+01 1.64739269e+01 30 3.97870187e+01 3.95600472e+01 1.01080017e+01 31 3.37195987e+01 -2.29605473e+01 2.83240276e+01 32 3.01690903e+01 5.00766959e+01 5.51564132e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 280.2880145393006 Forces: 1 -4.95394163e+00 -2.31106440e+01 -2.23681395e+01 2 -2.52507163e+01 1.73274780e+01 -2.36137658e+01 3 1.30271785e+01 -4.32172862e+01 -1.90192802e+01 4 -2.91269619e+01 1.88352744e+01 1.12549853e+01 5 2.07522351e+00 -4.64610735e+01 -9.17953880e+00 6 2.09003591e+01 1.68538386e+01 -2.32246732e+01 7 7.34162931e+00 -8.30581860e+01 -6.71704028e+01 8 -1.53955798e+01 -4.21024203e+01 2.29598926e+00 9 -3.30775565e+01 -1.87408237e+01 -4.16881950e+01 10 -8.59092928e+00 8.61909883e+01 -5.38648084e+01 11 -4.50166040e+01 -6.44576511e+01 4.84823981e+01 12 -4.12649126e+01 5.70806334e+01 -3.41917948e+00 13 5.55691231e+01 -1.82531426e+01 -7.70282727e+01 14 1.26272373e+01 1.85509292e+01 -1.07970686e+01 15 8.08482067e+01 -7.66555994e+00 -9.57762873e+00 16 2.13754424e+01 8.12567381e+01 -2.51586860e+01 17 -3.96758127e+01 -2.10626174e+01 -1.20944706e+01 18 9.35135330e+00 3.05205952e+01 1.46280456e+01 19 1.82532674e+01 -2.59569365e+01 2.23285748e+01 20 -1.49118111e+01 2.12286084e+01 1.98499231e+01 21 -3.80114206e+01 -2.87736093e+01 1.81157884e+01 22 6.14135044e+01 7.93673240e+01 6.20755730e+01 23 1.10690240e+01 -4.94464983e+00 1.73800613e+01 24 8.22750941e+00 5.30196003e-01 1.36581094e+01 25 -1.61327811e+01 -2.56995774e+01 2.74568885e+01 26 -6.84716837e+01 6.26258865e+01 -3.66319721e+00 27 4.96661522e+01 -1.12039370e+02 2.49008150e+01 28 -8.87678060e+01 8.60150344e+01 9.37778600e+00 29 -6.77240099e+00 -7.75161727e+01 1.64739269e+01 30 3.97870187e+01 3.95600472e+01 1.01080017e+01 31 3.37195987e+01 -2.29605473e+01 2.83240276e+01 32 3.01690903e+01 5.00766959e+01 5.51564132e+01 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory