!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Olsson_2009_Fe__MO_024705128470_000 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 = -14.869470577706162 Forces: 1 -2.52984417e+00 -6.58568779e+00 -6.91386878e+00 2 -4.46612952e+00 6.86617248e+00 -3.19362546e+00 3 5.29372587e+00 -1.01758160e+01 -6.60112914e+00 4 -5.20031851e+00 5.19956113e+00 3.34881823e+00 5 2.81603372e+00 -1.01230656e+01 -9.84329434e-01 6 4.42422452e+00 3.38143951e+00 -4.32266540e+00 7 5.02190599e+00 -1.99318012e+01 -1.82456255e+01 8 -1.06023602e+01 -9.22905914e+00 -2.96712587e+00 9 -6.75804695e+00 -6.84648816e+00 -1.20323663e+01 10 -3.09717835e+00 1.36592302e+01 -1.42234186e+01 11 -3.45306390e+00 -1.09747267e+01 3.24357272e+00 12 -7.74855798e+00 1.16393768e+01 2.22712861e+00 13 -4.74422045e+00 -1.07649908e+01 -2.92801881e+01 14 5.99177837e+00 8.13055847e+00 -5.26603264e+00 15 2.65930261e+01 -6.59100029e+00 4.58161776e+00 16 3.23864574e+00 2.30969459e+01 9.89408380e+00 17 -1.16693278e+01 -5.64996515e+00 -3.73127161e+00 18 3.61415001e+00 9.71160971e+00 6.14942016e+00 19 5.96685024e+00 -6.86213573e+00 6.33777511e+00 20 -3.56585811e+00 7.16171578e+00 5.02602184e+00 21 -1.07375657e+01 -8.93568542e+00 3.10710775e+00 22 1.46132239e+01 1.59521808e+01 1.48592562e+01 23 5.95312801e+00 -3.29489273e+00 4.17617828e+00 24 -3.51636364e+00 5.54525298e+00 3.85999360e+00 25 -9.10212207e+00 -6.32508115e+00 6.22286270e+00 26 -4.35250511e+00 1.50414703e+01 -8.03299077e+00 27 7.44117921e+00 -2.45433645e+01 8.60377552e+00 28 -1.80629681e+01 1.50115071e+01 3.80326558e+00 29 -6.41892563e+00 -9.32268874e+00 7.22145048e+00 30 6.52221773e+00 1.10545863e+01 3.17644772e+00 31 1.17340583e+01 -6.57017612e+00 8.19324525e+00 32 6.80120845e+00 1.12750179e+01 1.17626164e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -14.869470577706162 Forces: 1 -2.52984417e+00 -6.58568779e+00 -6.91386878e+00 2 -4.46612952e+00 6.86617248e+00 -3.19362546e+00 3 5.29372587e+00 -1.01758160e+01 -6.60112914e+00 4 -5.20031851e+00 5.19956113e+00 3.34881823e+00 5 2.81603372e+00 -1.01230656e+01 -9.84329434e-01 6 4.42422452e+00 3.38143951e+00 -4.32266540e+00 7 5.02190599e+00 -1.99318012e+01 -1.82456255e+01 8 -1.06023602e+01 -9.22905914e+00 -2.96712587e+00 9 -6.75804695e+00 -6.84648816e+00 -1.20323663e+01 10 -3.09717835e+00 1.36592302e+01 -1.42234186e+01 11 -3.45306390e+00 -1.09747267e+01 3.24357272e+00 12 -7.74855798e+00 1.16393768e+01 2.22712861e+00 13 -4.74422045e+00 -1.07649908e+01 -2.92801881e+01 14 5.99177837e+00 8.13055847e+00 -5.26603264e+00 15 2.65930261e+01 -6.59100029e+00 4.58161776e+00 16 3.23864574e+00 2.30969459e+01 9.89408380e+00 17 -1.16693278e+01 -5.64996515e+00 -3.73127161e+00 18 3.61415001e+00 9.71160971e+00 6.14942016e+00 19 5.96685024e+00 -6.86213573e+00 6.33777511e+00 20 -3.56585811e+00 7.16171578e+00 5.02602184e+00 21 -1.07375657e+01 -8.93568542e+00 3.10710775e+00 22 1.46132239e+01 1.59521808e+01 1.48592562e+01 23 5.95312801e+00 -3.29489273e+00 4.17617828e+00 24 -3.51636364e+00 5.54525298e+00 3.85999360e+00 25 -9.10212207e+00 -6.32508115e+00 6.22286270e+00 26 -4.35250511e+00 1.50414703e+01 -8.03299077e+00 27 7.44117921e+00 -2.45433645e+01 8.60377552e+00 28 -1.80629681e+01 1.50115071e+01 3.80326558e+00 29 -6.41892563e+00 -9.32268874e+00 7.22145048e+00 30 6.52221773e+00 1.10545863e+01 3.17644772e+00 31 1.17340583e+01 -6.57017612e+00 8.19324525e+00 32 6.80120845e+00 1.12750179e+01 1.17626164e+01 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory