!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 82.69417056993626 Forces: 1 -3.80908795e+00 -6.29520228e+00 -7.12168776e+00 2 -1.01336537e+01 1.76615186e+01 -6.73233820e+00 3 3.70867684e+00 -7.88176803e+00 -1.16277620e+00 4 -5.11624040e+00 4.97923677e+00 2.35331111e+00 5 1.22200902e+01 -1.89179786e+01 -1.29645682e+00 6 3.57567104e+00 1.62926280e+00 -6.51034153e+00 7 1.12922647e+00 -2.63661608e+01 -2.45464775e+01 8 -9.80847927e+00 -1.05596711e+01 2.23608438e+00 9 -5.61970473e+00 -1.82346704e+01 -1.39485451e+01 10 1.58750235e+01 1.31481501e+01 -1.17615763e+01 11 2.52044198e+00 -8.07351621e+00 -1.38239899e+01 12 -1.78274519e+01 1.26487620e+01 1.52914226e+01 13 -1.50353593e+01 -7.22134974e+00 -3.58537459e+01 14 6.01893169e+00 8.55669628e+00 -5.68989410e+00 15 2.96534330e+01 -1.02074901e+01 9.86639346e+00 16 -1.17752440e+00 2.28819846e+01 1.87146278e+00 17 -1.31209406e+01 -7.01421739e+00 -3.74201887e+00 18 6.55269009e+00 6.78886116e+00 1.73068129e+00 19 4.28639764e+00 -1.15251152e+01 6.42504207e+00 20 -4.97688842e+00 7.65695120e+00 6.32661148e+00 21 -1.14811455e+01 -6.85083612e+00 4.95327575e+00 22 1.63057844e+01 2.50028008e+01 1.91950327e+01 23 3.27567941e+00 -1.38493771e+00 7.24467846e+00 24 4.41804846e+00 3.43149690e+00 3.51705023e+00 25 -1.87309489e+01 -3.22936014e-02 8.45417538e+00 26 -1.14831155e+01 1.86610581e+01 -6.16839202e+00 27 1.56760173e+01 -2.90572446e+01 7.55049336e+00 28 -2.54918531e+01 2.33230935e+01 3.57312774e+00 29 5.00861472e-02 -1.49306829e+01 6.24211736e+00 30 8.64922029e+00 1.36531240e+01 7.55140331e+00 31 1.06415285e+01 -5.78987965e+00 7.34363208e+00 32 9.25544683e+00 1.03200176e+01 1.66322446e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 82.69417056993626 Forces: 1 -3.80908795e+00 -6.29520228e+00 -7.12168776e+00 2 -1.01336537e+01 1.76615186e+01 -6.73233820e+00 3 3.70867684e+00 -7.88176803e+00 -1.16277620e+00 4 -5.11624040e+00 4.97923677e+00 2.35331111e+00 5 1.22200902e+01 -1.89179786e+01 -1.29645682e+00 6 3.57567104e+00 1.62926280e+00 -6.51034153e+00 7 1.12922647e+00 -2.63661608e+01 -2.45464775e+01 8 -9.80847927e+00 -1.05596711e+01 2.23608438e+00 9 -5.61970473e+00 -1.82346704e+01 -1.39485451e+01 10 1.58750235e+01 1.31481501e+01 -1.17615763e+01 11 2.52044198e+00 -8.07351621e+00 -1.38239899e+01 12 -1.78274519e+01 1.26487620e+01 1.52914226e+01 13 -1.50353593e+01 -7.22134974e+00 -3.58537459e+01 14 6.01893169e+00 8.55669628e+00 -5.68989410e+00 15 2.96534330e+01 -1.02074901e+01 9.86639346e+00 16 -1.17752440e+00 2.28819846e+01 1.87146278e+00 17 -1.31209406e+01 -7.01421739e+00 -3.74201887e+00 18 6.55269009e+00 6.78886116e+00 1.73068129e+00 19 4.28639764e+00 -1.15251152e+01 6.42504207e+00 20 -4.97688842e+00 7.65695120e+00 6.32661148e+00 21 -1.14811455e+01 -6.85083612e+00 4.95327575e+00 22 1.63057844e+01 2.50028008e+01 1.91950327e+01 23 3.27567941e+00 -1.38493771e+00 7.24467846e+00 24 4.41804846e+00 3.43149690e+00 3.51705023e+00 25 -1.87309489e+01 -3.22936014e-02 8.45417538e+00 26 -1.14831155e+01 1.86610581e+01 -6.16839202e+00 27 1.56760173e+01 -2.90572446e+01 7.55049336e+00 28 -2.54918531e+01 2.33230935e+01 3.57312774e+00 29 5.00861472e-02 -1.49306829e+01 6.24211736e+00 30 8.64922029e+00 1.36531240e+01 7.55140331e+00 31 1.06415285e+01 -5.78987965e+00 7.34363208e+00 32 9.25544683e+00 1.03200176e+01 1.66322446e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.