!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 Supported species : In P random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = In (Configuration in file "config-F-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 859.024055443317 Forces: 1 -2.06616217e+01 -2.65726435e+01 -3.03947288e+01 2 -6.00695139e+00 5.66113111e+00 -2.87238661e+01 3 -1.62064071e+00 -2.99141185e+01 1.14837990e+00 4 -2.65596045e+01 1.18677361e+01 1.16635353e+01 5 8.88580739e+00 -3.28978105e+01 -2.08677863e+01 6 2.27508072e+01 1.08565266e+00 -2.57548944e+01 7 1.99585889e+01 -6.41024834e+01 -4.74987193e+01 8 -2.08609563e+01 -2.47789778e+01 -6.68479331e+00 9 -1.62645758e+01 1.65731138e+00 -2.95450121e+01 10 -1.36167276e+01 2.91020131e+01 -3.95577937e+01 11 -2.21035458e+01 -1.15578054e+01 -1.38462166e+01 12 -2.74430007e+01 2.29493484e+01 3.22239922e+00 13 -1.49094110e+01 -1.30560550e+01 -7.79469514e+01 14 2.16276038e+01 2.21216637e+01 -1.78389401e+01 15 7.81114234e+01 4.41125415e+00 1.08074609e+01 16 1.21284335e+01 6.12906256e+01 1.07731454e+01 17 -3.22637111e+01 -2.06994374e+01 -1.54348000e-01 18 -1.35463021e+00 1.10147573e+01 -7.34740711e+00 19 -3.65603359e+00 -3.81635147e+01 3.11445268e+01 20 -2.15270563e+01 -4.27042217e-01 1.93143668e+01 21 -9.23735846e+00 -3.34860169e+01 1.79217464e+01 22 5.08252791e+01 3.51800685e+01 4.40601605e+01 23 1.56574612e+01 -1.04452186e+01 2.17287182e+01 24 1.07844394e+01 1.90703282e+00 2.94900041e+01 25 -4.46383309e+01 -8.62599460e+00 -1.52468037e+01 26 -1.51290435e+01 5.27791793e+01 -6.90390809e+00 27 3.18883823e+01 -4.87983330e+01 4.39858729e+01 28 -6.15652022e+01 6.04011119e+01 2.53364060e+01 29 5.93006809e+00 -1.33052761e+01 2.18710357e+01 30 2.83421611e+01 3.09429516e+01 6.71257529e+00 31 3.46233711e+01 -8.54336487e+00 3.02659485e+01 32 1.79045751e+01 3.30022552e+01 3.88658871e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = In (Configuration in file "config-T-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 859.024055443317 Forces: 1 -2.06616217e+01 -2.65726435e+01 -3.03947288e+01 2 -6.00695139e+00 5.66113111e+00 -2.87238661e+01 3 -1.62064071e+00 -2.99141185e+01 1.14837990e+00 4 -2.65596045e+01 1.18677361e+01 1.16635353e+01 5 8.88580739e+00 -3.28978105e+01 -2.08677863e+01 6 2.27508072e+01 1.08565266e+00 -2.57548944e+01 7 1.99585889e+01 -6.41024834e+01 -4.74987193e+01 8 -2.08609563e+01 -2.47789778e+01 -6.68479331e+00 9 -1.62645758e+01 1.65731138e+00 -2.95450121e+01 10 -1.36167276e+01 2.91020131e+01 -3.95577937e+01 11 -2.21035458e+01 -1.15578054e+01 -1.38462166e+01 12 -2.74430007e+01 2.29493484e+01 3.22239922e+00 13 -1.49094110e+01 -1.30560550e+01 -7.79469514e+01 14 2.16276038e+01 2.21216637e+01 -1.78389401e+01 15 7.81114234e+01 4.41125415e+00 1.08074609e+01 16 1.21284335e+01 6.12906256e+01 1.07731454e+01 17 -3.22637111e+01 -2.06994374e+01 -1.54348000e-01 18 -1.35463021e+00 1.10147573e+01 -7.34740711e+00 19 -3.65603359e+00 -3.81635147e+01 3.11445268e+01 20 -2.15270563e+01 -4.27042217e-01 1.93143668e+01 21 -9.23735846e+00 -3.34860169e+01 1.79217464e+01 22 5.08252791e+01 3.51800685e+01 4.40601605e+01 23 1.56574612e+01 -1.04452186e+01 2.17287182e+01 24 1.07844394e+01 1.90703282e+00 2.94900041e+01 25 -4.46383309e+01 -8.62599460e+00 -1.52468037e+01 26 -1.51290435e+01 5.27791793e+01 -6.90390809e+00 27 3.18883823e+01 -4.87983330e+01 4.39858729e+01 28 -6.15652022e+01 6.04011119e+01 2.53364060e+01 29 5.93006809e+00 -1.33052761e+01 2.18710357e+01 30 2.83421611e+01 3.09429516e+01 6.71257529e+00 31 3.46233711e+01 -8.54336487e+00 3.02659485e+01 32 1.79045751e+01 3.30022552e+01 3.88658871e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = P (Configuration in file "config-F-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1767.911879159104 Forces: 1 -5.40069818e+01 -1.17744336e+02 -9.88905916e+01 2 -1.06345421e+02 2.46248472e+01 -1.77302102e+02 3 -5.87407425e+01 -1.48342622e+02 8.24577759e+01 4 -7.11257705e+01 4.84128082e+01 9.10713361e+01 5 4.84715884e+01 -1.03757783e+02 -1.14531335e+02 6 7.75181275e+01 5.88843963e+01 -8.04681101e+01 7 4.55096933e+01 -8.81749729e+01 3.85572869e+01 8 1.54359621e+02 -8.71411054e+01 6.38502543e+01 9 -4.46153975e+01 2.18348832e+00 -9.66636058e+01 10 -6.09388343e+00 3.75033116e+01 -4.35922728e+01 11 -1.84539047e+02 1.35582383e+02 5.40772458e+01 12 -7.62072660e+01 1.07403943e+02 -7.21904090e+01 13 9.76363920e+01 4.40516912e+01 -2.85673122e+02 14 8.63354622e+01 7.31669487e+01 -1.23659462e+02 15 1.81242485e+02 -1.75500014e+02 9.85985454e+01 16 -1.09332910e+02 2.13109793e+02 1.19774589e+01 17 -3.86556601e+01 -3.32240672e+01 -1.64981740e+00 18 -4.59676856e+01 -5.33689295e+01 4.13090968e+01 19 -5.39287366e+01 -8.73132547e+01 8.77202309e+01 20 -1.20210150e+02 -4.55389894e+01 5.63290664e+01 21 1.69534373e+01 -1.16245870e+02 -1.83462565e+00 22 1.11114171e+02 3.95404767e+01 -3.77636586e+01 23 3.40260457e+01 -5.99495147e+01 4.84783787e+01 24 3.65401318e+01 -1.71230580e+02 9.53843125e+01 25 -2.16126160e+02 -1.14410005e+02 9.12711410e+01 26 1.52509990e+02 1.84435640e+02 2.85580700e+01 27 -8.04782966e+01 1.17547164e+02 9.58331623e+01 28 -2.71928503e+01 3.62241582e+01 3.65043658e+01 29 2.39454697e+01 3.08854029e+01 -8.43633614e+01 30 6.79294957e+01 6.52089370e+01 3.88096110e+01 31 1.59258147e+02 6.42337790e+01 9.26214621e+01 32 2.16700457e-01 1.18942877e+02 6.51736733e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = P (Configuration in file "config-T-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1767.911879159104 Forces: 1 -5.40069818e+01 -1.17744336e+02 -9.88905916e+01 2 -1.06345421e+02 2.46248472e+01 -1.77302102e+02 3 -5.87407425e+01 -1.48342622e+02 8.24577759e+01 4 -7.11257705e+01 4.84128082e+01 9.10713361e+01 5 4.84715884e+01 -1.03757783e+02 -1.14531335e+02 6 7.75181275e+01 5.88843963e+01 -8.04681101e+01 7 4.55096933e+01 -8.81749729e+01 3.85572869e+01 8 1.54359621e+02 -8.71411054e+01 6.38502543e+01 9 -4.46153975e+01 2.18348832e+00 -9.66636058e+01 10 -6.09388343e+00 3.75033116e+01 -4.35922728e+01 11 -1.84539047e+02 1.35582383e+02 5.40772458e+01 12 -7.62072660e+01 1.07403943e+02 -7.21904090e+01 13 9.76363920e+01 4.40516912e+01 -2.85673122e+02 14 8.63354622e+01 7.31669487e+01 -1.23659462e+02 15 1.81242485e+02 -1.75500014e+02 9.85985454e+01 16 -1.09332910e+02 2.13109793e+02 1.19774589e+01 17 -3.86556601e+01 -3.32240672e+01 -1.64981740e+00 18 -4.59676856e+01 -5.33689295e+01 4.13090968e+01 19 -5.39287366e+01 -8.73132547e+01 8.77202309e+01 20 -1.20210150e+02 -4.55389894e+01 5.63290664e+01 21 1.69534373e+01 -1.16245870e+02 -1.83462565e+00 22 1.11114171e+02 3.95404767e+01 -3.77636586e+01 23 3.40260457e+01 -5.99495147e+01 4.84783787e+01 24 3.65401318e+01 -1.71230580e+02 9.53843125e+01 25 -2.16126160e+02 -1.14410005e+02 9.12711410e+01 26 1.52509990e+02 1.84435640e+02 2.85580700e+01 27 -8.04782966e+01 1.17547164e+02 9.58331623e+01 28 -2.71928503e+01 3.62241582e+01 3.65043658e+01 29 2.39454697e+01 3.08854029e+01 -8.43633614e+01 30 6.79294957e+01 6.52089370e+01 3.88096110e+01 31 1.59258147e+02 6.42337790e+01 9.26214621e+01 32 2.16700457e-01 1.18942877e+02 6.51736733e+01 MIXED STRUCTURE (pbc=False)-- Species = In P (Configuration in file "config-F-InP.xyz") ----------------------------------------------------------------------------------------------------- Energy = 836.3063703198454 Forces: 1 -5.10108359e+01 -4.48426388e+01 -5.13370350e+01 2 -2.10160304e+01 -5.57017520e+00 -2.23485893e+02 3 -8.23382621e+01 -2.29805512e+02 -9.16422483e+01 4 -1.10888299e+02 4.25692006e+01 4.99877111e+01 5 7.31174835e+01 -8.08654620e+01 -1.16210592e+02 6 6.31261278e+01 -2.17915767e+01 -2.56765360e+01 7 1.10866779e+01 -1.22321153e+01 -1.03634142e+00 8 2.60938351e+02 4.51537400e+01 -4.25763758e+01 9 -1.07086343e+02 -3.48526824e+01 -3.17620284e+01 10 5.83308763e+01 9.15763710e+01 -5.85726017e+01 11 -4.43064274e+01 9.00440708e+01 4.97543953e+01 12 -4.80693459e+01 1.50314515e+01 2.54506323e+01 13 -3.00521547e+01 3.32985945e+01 -3.18982287e+01 14 1.77085193e+02 4.97712343e+01 -1.71457902e+02 15 8.86538858e+01 -4.20150508e+01 -4.41126903e+01 16 -1.38961810e+02 6.91218991e+01 1.29369797e+02 17 -6.16119772e+01 -3.11145945e+01 3.01227406e+01 18 -1.28339649e+02 8.71040272e+01 2.26725188e+02 19 1.03618892e+01 -2.45581881e+01 2.53478285e+01 20 -1.17688820e+02 -2.32670080e+02 2.79756933e+02 21 1.00156219e+02 -7.90782525e+01 9.22385008e+01 22 2.85574851e+02 1.46930183e+02 -3.50071850e+02 23 9.39128449e+01 -1.89229056e+02 1.35474410e+02 24 -3.29127063e+02 3.64933319e+01 2.69904166e+02 25 -6.51879888e+01 1.51683942e+02 -3.01335979e+02 26 -7.33195767e+01 7.35914299e+01 3.22633683e+00 27 1.51721787e+02 4.91609946e+01 5.62995320e+01 28 -3.68341632e+01 5.25294723e+01 3.18187329e+01 29 2.51161046e+01 -7.30091493e+01 6.00915416e+01 30 2.58239838e+01 9.54470405e+01 -2.85261277e+01 31 2.52478430e+01 -5.59519747e+01 7.36967092e+01 32 -4.41537078e+00 2.80795260e+01 3.04372746e+01 MIXED STRUCTURE (pbc=True)-- Species = In P (Configuration in file "config-T-InP.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1113.5205638054142 Forces: 1 -7.37790361e+01 1.21866638e+01 -2.53955123e+01 2 -1.12550704e+01 -6.39515702e+01 -1.20997833e+02 3 -8.16035821e+01 -1.44370002e+02 -6.73775877e+01 4 -1.04501338e+02 4.39887378e+01 5.34025534e+01 5 7.23444594e+01 -1.16231498e+01 -1.25966840e+02 6 6.42853997e+01 -2.08347954e+01 -9.59343207e+00 7 -4.49713715e+00 3.19526603e+01 1.52765702e+01 8 2.62537611e+02 4.83739129e+01 -4.13432261e+01 9 -1.50656545e+02 -3.16928079e+01 5.79698388e+01 10 8.83890596e+01 1.08360485e+01 -2.70859308e+01 11 -4.54873480e+01 8.91385328e+01 4.86547054e+01 12 -2.70504742e+01 -8.29039331e+01 -2.34117427e+01 13 -2.36271114e+01 3.25960178e+01 -1.59219230e+01 14 1.65374587e+02 -6.88568420e+00 -1.88378919e+02 15 5.20982940e+01 -5.93556706e+01 -5.49839390e+01 16 -1.12652679e+02 -5.39321413e+00 1.44577818e+02 17 -3.58562626e+01 5.10910725e+01 9.75788724e+01 18 -1.29814865e+02 8.60486220e+01 2.27781953e+02 19 2.06276881e+01 -1.68926723e+01 -6.82900248e+00 20 -1.14400368e+02 -2.26190432e+02 2.49846314e+02 21 9.66232049e+01 -6.58302754e+01 9.23991307e+01 22 2.57145790e+02 1.32089661e+02 -3.51383755e+02 23 7.69972217e+01 -1.68967781e+02 1.17680394e+02 24 -3.36138313e+02 3.70411307e+01 2.53722748e+02 25 -9.76304935e+00 1.60677297e+02 -2.91709921e+02 26 -6.95489859e+01 5.75810984e+01 3.44955967e+00 27 1.92442143e+02 8.65556217e+01 -1.06825713e+02 28 -3.59797868e+01 5.52326417e+01 -4.23712501e+01 29 2.40732632e+01 -7.41923843e+01 5.91205581e+01 30 8.88887746e-01 7.38423185e+01 -2.43952738e+01 31 -6.88356506e+00 -5.06524665e+01 7.35268660e+01 32 -3.32092344e-01 2.05048024e+01 2.89839196e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.