!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 Supported species : As Ga random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = As (Configuration in file "config-F-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.37387414802896 Forces: 1 -8.52064831e+00 -8.95967983e+00 -1.34840664e+01 2 -1.58529390e+00 -7.27215096e-01 -1.83575882e+01 3 9.17684026e+00 -1.82191839e+01 -8.40182189e-01 4 -1.70577099e+01 8.39182822e+00 2.10389742e+00 5 4.72045035e+00 -1.41349613e+01 -7.59976957e+00 6 9.20235958e+00 -2.93816045e+00 -1.17367786e+01 7 1.13831007e+01 -1.83835279e+01 -1.10474252e+01 8 -5.56041800e+00 -1.11380321e+01 3.33237213e+00 9 -1.25511937e+01 8.50394037e-01 -1.53109448e+01 10 -5.87706576e+00 2.17072555e+01 -1.61107363e+01 11 -1.21428621e+01 -9.36766889e+00 5.31848184e+00 12 -1.27160064e+01 1.18323000e+01 3.15795431e-01 13 4.01886582e+00 -3.23938892e+00 -3.30140193e+01 14 1.01630486e+01 9.38643299e+00 -9.55998955e+00 15 3.04925536e+01 -2.22634788e+00 2.31360038e+00 16 2.02386010e+00 3.15421809e+01 5.70612839e+00 17 -1.71529296e+01 -9.17708014e+00 7.39216503e+00 18 2.29749271e+00 4.43375937e+00 -5.93584178e-01 19 -2.30305741e+00 -1.16608739e+01 1.11546833e+01 20 -7.96544779e+00 -1.74982867e-01 8.11658815e+00 21 -5.08202198e+00 -1.67725801e+01 3.01683089e+00 22 1.99981929e+01 9.56734756e+00 7.84907758e+00 23 5.36006212e+00 -3.75559168e+00 8.12198148e+00 24 2.27717777e+00 1.25597451e+00 1.31053772e+01 25 -1.94484642e+01 -5.42375669e+00 -5.16920835e+00 26 -2.75717162e+00 2.57331814e+01 -5.35637316e+00 27 7.50971885e-01 -1.43622960e+01 2.24004764e+01 28 -1.69384100e+01 1.51782374e+01 9.66000643e+00 29 2.75728582e+00 -1.20069477e+01 7.15083412e+00 30 1.32541101e+01 1.14911334e+01 4.00297112e+00 31 1.22333222e+01 -2.87577602e+00 9.37625573e+00 32 7.54900616e+00 1.41740262e+01 1.77431427e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = As (Configuration in file "config-T-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.37387414802896 Forces: 1 -8.52064831e+00 -8.95967983e+00 -1.34840664e+01 2 -1.58529390e+00 -7.27215096e-01 -1.83575882e+01 3 9.17684026e+00 -1.82191839e+01 -8.40182189e-01 4 -1.70577099e+01 8.39182822e+00 2.10389742e+00 5 4.72045035e+00 -1.41349613e+01 -7.59976957e+00 6 9.20235958e+00 -2.93816045e+00 -1.17367786e+01 7 1.13831007e+01 -1.83835279e+01 -1.10474252e+01 8 -5.56041800e+00 -1.11380321e+01 3.33237213e+00 9 -1.25511937e+01 8.50394037e-01 -1.53109448e+01 10 -5.87706576e+00 2.17072555e+01 -1.61107363e+01 11 -1.21428621e+01 -9.36766889e+00 5.31848184e+00 12 -1.27160064e+01 1.18323000e+01 3.15795431e-01 13 4.01886582e+00 -3.23938892e+00 -3.30140193e+01 14 1.01630486e+01 9.38643299e+00 -9.55998955e+00 15 3.04925536e+01 -2.22634788e+00 2.31360038e+00 16 2.02386010e+00 3.15421809e+01 5.70612839e+00 17 -1.71529296e+01 -9.17708014e+00 7.39216503e+00 18 2.29749271e+00 4.43375937e+00 -5.93584178e-01 19 -2.30305741e+00 -1.16608739e+01 1.11546833e+01 20 -7.96544779e+00 -1.74982867e-01 8.11658815e+00 21 -5.08202198e+00 -1.67725801e+01 3.01683089e+00 22 1.99981929e+01 9.56734756e+00 7.84907758e+00 23 5.36006212e+00 -3.75559168e+00 8.12198148e+00 24 2.27717777e+00 1.25597451e+00 1.31053772e+01 25 -1.94484642e+01 -5.42375669e+00 -5.16920835e+00 26 -2.75717162e+00 2.57331814e+01 -5.35637316e+00 27 7.50971885e-01 -1.43622960e+01 2.24004764e+01 28 -1.69384100e+01 1.51782374e+01 9.66000643e+00 29 2.75728582e+00 -1.20069477e+01 7.15083412e+00 30 1.32541101e+01 1.14911334e+01 4.00297112e+00 31 1.22333222e+01 -2.87577602e+00 9.37625573e+00 32 7.54900616e+00 1.41740262e+01 1.77431427e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 38.31316016136991 Forces: 1 -8.14054783e+00 -6.93002457e+00 -8.01948106e+00 2 6.84379657e-01 5.50537495e+00 -1.08698505e+01 3 4.56531690e+00 -1.00468653e+01 2.26953041e+00 4 -9.86215704e+00 -3.68960729e+00 2.23082759e+00 5 6.11034917e+00 -7.43848256e+00 -5.19136074e+00 6 4.05274873e+00 -2.55570045e+00 -3.29921843e+00 7 1.76008723e+00 -2.52548059e+00 -9.84077335e-01 8 6.27333171e-01 -5.82195153e+00 2.95242079e+00 9 -1.01454292e+01 2.17416854e+00 -1.28854274e+01 10 -1.47753495e+00 5.56802113e+00 -4.69412362e+00 11 3.07463841e+00 -3.10328067e+00 3.14970366e+00 12 -8.63302971e+00 8.05654829e+00 -1.69364900e+00 13 -4.72466787e+00 -3.05512195e+00 -1.41565364e+01 14 1.13097166e+01 1.24813013e+01 -1.01267287e+01 15 1.75613942e+01 -9.78372447e+00 -6.43792325e+00 16 -7.62261294e+00 2.01070167e+01 -2.18688841e+00 17 -8.33934136e+00 -7.13451996e+00 8.29665023e-02 18 3.29683309e+00 6.35042600e+00 -5.25170786e+00 19 3.23681907e+00 -1.26773259e+01 1.01943604e+01 20 -9.67945201e+00 6.39688761e+00 6.85726960e+00 21 3.37755062e+00 -6.87015256e+00 -2.69361943e+00 22 8.61394570e+00 -9.90797876e+00 2.49073810e+00 23 5.75815776e+00 -4.25610421e+00 2.20500330e+00 24 1.57649764e+00 3.10791355e+00 6.74851896e+00 25 -7.74043590e+00 3.31255204e+00 6.81826940e+00 26 1.04685411e+00 7.82313776e+00 2.87060930e+00 27 -3.61689353e+00 -3.02235197e+00 7.55248978e+00 28 -4.23668486e+00 1.83506967e+00 2.52555316e+00 29 -1.16061323e+01 -9.91492464e+00 8.96888476e+00 30 1.21913517e+01 1.47493048e+01 5.10690432e+00 31 5.02023284e+00 -1.67524771e+00 8.93685043e+00 32 1.96071297e+00 1.29411228e+01 6.52969168e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 38.31316016136991 Forces: 1 -8.14054783e+00 -6.93002457e+00 -8.01948106e+00 2 6.84379657e-01 5.50537495e+00 -1.08698505e+01 3 4.56531690e+00 -1.00468653e+01 2.26953041e+00 4 -9.86215704e+00 -3.68960729e+00 2.23082759e+00 5 6.11034917e+00 -7.43848256e+00 -5.19136074e+00 6 4.05274873e+00 -2.55570045e+00 -3.29921843e+00 7 1.76008723e+00 -2.52548059e+00 -9.84077335e-01 8 6.27333171e-01 -5.82195153e+00 2.95242079e+00 9 -1.01454292e+01 2.17416854e+00 -1.28854274e+01 10 -1.47753495e+00 5.56802113e+00 -4.69412362e+00 11 3.07463841e+00 -3.10328067e+00 3.14970366e+00 12 -8.63302971e+00 8.05654829e+00 -1.69364900e+00 13 -4.72466787e+00 -3.05512195e+00 -1.41565364e+01 14 1.13097166e+01 1.24813013e+01 -1.01267287e+01 15 1.75613942e+01 -9.78372447e+00 -6.43792325e+00 16 -7.62261294e+00 2.01070167e+01 -2.18688841e+00 17 -8.33934136e+00 -7.13451996e+00 8.29665023e-02 18 3.29683309e+00 6.35042600e+00 -5.25170786e+00 19 3.23681907e+00 -1.26773259e+01 1.01943604e+01 20 -9.67945201e+00 6.39688761e+00 6.85726960e+00 21 3.37755062e+00 -6.87015256e+00 -2.69361943e+00 22 8.61394570e+00 -9.90797876e+00 2.49073810e+00 23 5.75815776e+00 -4.25610421e+00 2.20500330e+00 24 1.57649764e+00 3.10791355e+00 6.74851896e+00 25 -7.74043590e+00 3.31255204e+00 6.81826940e+00 26 1.04685411e+00 7.82313776e+00 2.87060930e+00 27 -3.61689353e+00 -3.02235197e+00 7.55248978e+00 28 -4.23668486e+00 1.83506967e+00 2.52555316e+00 29 -1.16061323e+01 -9.91492464e+00 8.96888476e+00 30 1.21913517e+01 1.47493048e+01 5.10690432e+00 31 5.02023284e+00 -1.67524771e+00 8.93685043e+00 32 1.96071297e+00 1.29411228e+01 6.52969168e+00 ERROR: Unable to perform verification check. Message = Cannot find a working configuration within # a reasonable lattice constant range.