!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 112.15352687815442 Forces: 1 -7.48680033e+00 -6.84451475e+00 -1.20508197e+01 2 -1.88364390e+00 -3.23933764e+00 -3.52731083e+01 3 1.58934831e+00 -3.00951877e+01 3.91635984e+00 4 -2.81807774e+01 7.70788103e-01 5.53227303e+00 5 -4.61633747e+00 -1.98330138e+01 -1.77586014e+01 6 2.19930106e+01 2.21695955e+00 -2.17410421e+01 7 1.37655614e+01 -1.44353582e+01 9.95129668e+00 8 -1.08747029e+01 1.22517898e+00 9.03475361e+00 9 -1.25088901e+01 -2.99557164e+00 -1.97591485e+01 10 1.05877568e+01 1.95187871e+01 -8.38903961e+00 11 -1.35760000e+01 -1.05871256e+01 -4.81880664e+00 12 -2.36207950e+01 2.25814217e+01 5.14458216e+00 13 1.45475337e+01 -8.49650930e+00 -2.06904984e+01 14 2.28598832e+01 2.95166953e+01 -2.06265172e+01 15 1.35360575e+01 -3.48341625e+00 -1.25528260e+01 16 -4.19487501e+00 3.43461877e+01 1.43751030e+00 17 -2.53092840e+01 -1.71540635e+01 -7.83335514e+00 18 -3.34405687e-02 5.82397227e+00 -1.37622747e+00 19 7.38217262e+00 -2.32008798e+01 1.60460765e+01 20 -2.09741579e+01 1.16887236e+01 2.01524615e+01 21 -9.03670549e-01 -3.07158891e+01 3.94245360e+00 22 2.86713940e+01 5.31646444e+00 1.46205612e+00 23 8.47921756e+00 -9.23991174e+00 1.21275681e+01 24 5.28343972e+00 2.56200175e+00 2.25051425e+01 25 -1.63649708e+01 -6.94354207e+00 -8.02642760e+00 26 1.16509745e+01 2.64918256e+01 -6.78294978e+00 27 -2.05605399e+00 -6.71993733e+00 2.69444997e+01 28 -2.16081322e+01 1.08153450e+01 1.84828746e+01 29 1.69755302e+00 -1.62860062e+01 8.32908981e+00 30 2.12525053e+01 2.30174580e+01 3.04084730e+00 31 1.06957227e+01 -3.60813751e+00 1.05912848e+01 32 2.00401307e-01 1.79865931e+01 1.90382379e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 112.15352687815442 Forces: 1 -7.48680033e+00 -6.84451475e+00 -1.20508197e+01 2 -1.88364390e+00 -3.23933764e+00 -3.52731083e+01 3 1.58934831e+00 -3.00951877e+01 3.91635984e+00 4 -2.81807774e+01 7.70788103e-01 5.53227303e+00 5 -4.61633747e+00 -1.98330138e+01 -1.77586014e+01 6 2.19930106e+01 2.21695955e+00 -2.17410421e+01 7 1.37655614e+01 -1.44353582e+01 9.95129668e+00 8 -1.08747029e+01 1.22517898e+00 9.03475361e+00 9 -1.25088901e+01 -2.99557164e+00 -1.97591485e+01 10 1.05877568e+01 1.95187871e+01 -8.38903961e+00 11 -1.35760000e+01 -1.05871256e+01 -4.81880664e+00 12 -2.36207950e+01 2.25814217e+01 5.14458216e+00 13 1.45475337e+01 -8.49650930e+00 -2.06904984e+01 14 2.28598832e+01 2.95166953e+01 -2.06265172e+01 15 1.35360575e+01 -3.48341625e+00 -1.25528260e+01 16 -4.19487501e+00 3.43461877e+01 1.43751030e+00 17 -2.53092840e+01 -1.71540635e+01 -7.83335514e+00 18 -3.34405687e-02 5.82397227e+00 -1.37622747e+00 19 7.38217262e+00 -2.32008798e+01 1.60460765e+01 20 -2.09741579e+01 1.16887236e+01 2.01524615e+01 21 -9.03670549e-01 -3.07158891e+01 3.94245360e+00 22 2.86713940e+01 5.31646444e+00 1.46205612e+00 23 8.47921756e+00 -9.23991174e+00 1.21275681e+01 24 5.28343972e+00 2.56200175e+00 2.25051425e+01 25 -1.63649708e+01 -6.94354207e+00 -8.02642760e+00 26 1.16509745e+01 2.64918256e+01 -6.78294978e+00 27 -2.05605399e+00 -6.71993733e+00 2.69444997e+01 28 -2.16081322e+01 1.08153450e+01 1.84828746e+01 29 1.69755302e+00 -1.62860062e+01 8.32908981e+00 30 2.12525053e+01 2.30174580e+01 3.04084730e+00 31 1.06957227e+01 -3.60813751e+00 1.05912848e+01 32 2.00401307e-01 1.79865931e+01 1.90382379e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.