!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000 Supported species : Ni O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8224.803599907575 Forces: 1 -5.51868968e+01 -5.07921123e+01 -5.40458268e+01 2 -1.68772121e+01 -2.21680019e+01 -8.37088838e+01 3 -2.16314655e+01 -8.14907241e+01 -1.88250413e+01 4 -8.20469339e+01 -1.32838691e+01 -2.12776207e+01 5 1.56253904e+01 -7.30795622e+01 -6.08383799e+01 6 6.30042632e+01 -2.23505365e+01 -6.89608751e+01 7 6.42644039e+01 -7.50588460e+01 -2.66066284e+01 8 2.12807079e+01 -2.86194500e+01 -2.21464338e+01 9 -5.92583692e+01 1.62918362e+01 -7.66588899e+01 10 -1.72583620e+01 7.56562727e+01 -7.21914880e+01 11 -3.32556098e+01 1.10697986e+01 -2.76718779e+01 12 -7.23669836e+01 6.65109863e+01 -1.93878672e+01 13 2.48541018e+01 1.71942746e+01 -9.15854294e+01 14 5.92031310e+01 5.75416634e+01 -5.32175702e+01 15 9.04964829e+01 2.01106959e+01 -2.13800486e+01 16 1.66515780e+01 9.23983379e+01 -1.59292415e+01 17 -7.17206355e+01 -6.11809081e+01 1.49321613e+01 18 -2.53211966e+01 -2.57319098e+01 2.35547813e+01 19 -1.49258311e+01 -7.17016150e+01 6.16729707e+01 20 -6.39830987e+01 -1.42427975e+01 6.48011651e+01 21 1.91971495e+01 -8.15387937e+01 2.85053982e+01 22 9.10016706e+01 -1.66676558e+01 2.40056515e+01 23 5.49269378e+01 -4.38588192e+01 5.78043098e+01 24 1.45164857e+01 -2.04045037e+01 8.42536846e+01 25 -8.09648390e+01 2.10326403e+01 1.79194706e+01 26 -2.06290415e+01 8.87122123e+01 2.10707991e+01 27 -2.42551470e+01 9.76685934e+00 8.08564246e+01 28 -6.43421526e+01 5.78349464e+01 5.57961824e+01 29 2.32346465e+01 1.77609076e+01 3.29317561e+01 30 7.36233122e+01 6.94156451e+01 1.93726882e+01 31 6.98960608e+01 1.59614504e+01 6.92510782e+01 32 2.22474525e+01 6.49115776e+01 7.77035807e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6246.632449132721 Forces: 1 -5.49402149e+01 -5.05763462e+01 -5.38258355e+01 2 -1.68207929e+01 -2.20737453e+01 -8.34548592e+01 3 -2.15315311e+01 -8.12403779e+01 -1.87610302e+01 4 -8.17870105e+01 -1.32110437e+01 -2.11817680e+01 5 1.55620657e+01 -7.28437997e+01 -6.06255382e+01 6 6.27652212e+01 -2.22474685e+01 -6.87126272e+01 7 6.40523599e+01 -7.48512729e+01 -2.65474987e+01 8 2.11845608e+01 -2.85647056e+01 -2.20821377e+01 9 -5.90540228e+01 1.61953729e+01 -7.64087870e+01 10 -1.72024708e+01 7.54203032e+01 -7.19736929e+01 11 -3.31798125e+01 1.09940015e+01 -2.75841663e+01 12 -7.21282514e+01 6.62868429e+01 -1.92873229e+01 13 2.47574361e+01 1.70970951e+01 -9.13801350e+01 14 5.89608457e+01 5.73046366e+01 -5.30016314e+01 15 9.02842243e+01 2.00213127e+01 -2.12978194e+01 16 1.65949612e+01 9.21785253e+01 -1.58526177e+01 17 -7.14718081e+01 -6.09491047e+01 1.48517122e+01 18 -2.52351145e+01 -2.56329795e+01 2.34799101e+01 19 -1.48324808e+01 -7.14538033e+01 6.14603423e+01 20 -6.37414517e+01 -1.41429132e+01 6.45596613e+01 21 1.90923655e+01 -8.12988656e+01 2.84164736e+01 22 9.07389232e+01 -1.65654977e+01 2.39519893e+01 23 5.46763290e+01 -4.36522781e+01 5.75654317e+01 24 1.44613410e+01 -2.03239612e+01 8.39950015e+01 25 -8.07535159e+01 2.09340856e+01 1.78631189e+01 26 -2.05734466e+01 8.84812934e+01 2.09824455e+01 27 -2.41552185e+01 9.65794048e+00 8.06146910e+01 28 -6.41240374e+01 5.76184320e+01 5.55580253e+01 29 2.31525132e+01 1.76746544e+01 3.28646636e+01 30 7.33760134e+01 6.91894444e+01 1.93101651e+01 31 6.96834120e+01 1.58716675e+01 6.90428879e+01 32 2.21886083e+01 6.47025549e+01 7.74609480e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8102.596599989933 Forces: 1 -5.12936446e+01 -5.09246231e+01 -5.64022736e+01 2 -2.05296577e+01 -1.50570060e+01 -8.42121234e+01 3 -2.11885388e+01 -7.51652620e+01 -2.02087890e+01 4 -8.44492577e+01 -2.09177182e+01 -1.93697369e+01 5 1.83015320e+01 -6.85238603e+01 -6.09229336e+01 6 6.31054583e+01 -2.02844232e+01 -6.39788795e+01 7 6.20102345e+01 -6.58710981e+01 -1.97720984e+01 8 2.71142548e+01 -2.59353772e+01 -2.64589488e+01 9 -6.96697085e+01 1.76941976e+01 -5.87709267e+01 10 -1.82176705e+01 6.75745850e+01 -6.72702801e+01 11 -2.08797601e+01 2.40780144e+01 -2.53380492e+01 12 -6.52909586e+01 6.44947137e+01 -1.80722568e+01 13 2.12907291e+01 1.91867315e+01 -8.62095973e+01 14 5.58269746e+01 5.06229882e+01 -5.01983315e+01 15 8.07448720e+01 1.98692922e+01 -1.95097088e+01 16 2.26311447e+01 8.40840226e+01 -2.04456767e+01 17 -5.99410057e+01 -6.99088021e+01 1.78877870e+01 18 -2.54957781e+01 -2.15865124e+01 2.80386383e+01 19 -1.82570836e+01 -6.43540846e+01 6.38727406e+01 20 -6.04191904e+01 -2.39863374e+01 6.67569298e+01 21 1.38751393e+01 -7.88755680e+01 1.47521444e+01 22 8.27172782e+01 -2.51372799e+01 1.73250713e+01 23 5.32631705e+01 -5.86257336e+01 6.19658179e+01 24 1.49299723e+01 -1.02518201e+01 7.51778304e+01 25 -8.41987699e+01 2.09116861e+01 2.76278579e+01 26 -2.83660374e+01 8.04968168e+01 1.83314834e+01 27 -1.86531084e+01 1.84355130e+01 7.83799871e+01 28 -4.52223576e+01 5.03102743e+01 5.51335690e+01 29 2.72225641e+01 3.14547802e+01 2.90507453e+01 30 6.33212669e+01 6.48867421e+01 1.82306445e+01 31 6.85133094e+01 1.82038441e+01 6.09525475e+01 32 1.72046269e+01 6.31013044e+01 6.36568158e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6124.676979316549 Forces: 1 -5.10698384e+01 -5.07007175e+01 -5.61465769e+01 2 -2.04521925e+01 -1.49736369e+01 -8.39545856e+01 3 -2.10838695e+01 -7.49656354e+01 -2.01120845e+01 4 -8.42039998e+01 -2.08293942e+01 -1.93018284e+01 5 1.82480514e+01 -6.82922182e+01 -6.06861959e+01 6 6.28473042e+01 -2.01812818e+01 -6.37398725e+01 7 6.17721408e+01 -6.56701288e+01 -1.96994017e+01 8 2.70363974e+01 -2.58713326e+01 -2.63704451e+01 9 -6.94092698e+01 1.76151170e+01 -5.85686005e+01 10 -1.81586678e+01 6.73530044e+01 -6.70526735e+01 11 -2.08265180e+01 2.40119233e+01 -2.52685879e+01 12 -6.50509593e+01 6.42742318e+01 -1.79861166e+01 13 2.12290498e+01 1.91156003e+01 -8.59484369e+01 14 5.55980097e+01 5.04145638e+01 -4.99872865e+01 15 8.04982245e+01 1.98190434e+01 -1.94522858e+01 16 2.25703935e+01 8.38465338e+01 -2.03749101e+01 17 -5.97007027e+01 -6.96656484e+01 1.78115949e+01 18 -2.53979720e+01 -2.15345433e+01 2.79802877e+01 19 -1.82033704e+01 -6.41060572e+01 6.36482761e+01 20 -6.01821115e+01 -2.38844510e+01 6.65435490e+01 21 1.38042103e+01 -7.86395818e+01 1.46477431e+01 22 8.24451178e+01 -2.50347753e+01 1.72417550e+01 23 5.30511162e+01 -5.84164849e+01 6.17407249e+01 24 1.48258145e+01 -1.01793456e+01 7.49621640e+01 25 -8.39340546e+01 2.08477257e+01 2.75243042e+01 26 -2.82709564e+01 8.02594731e+01 1.82591971e+01 27 -1.85692531e+01 1.83376697e+01 7.81589894e+01 28 -4.50086099e+01 5.00657819e+01 5.48710417e+01 29 2.71421048e+01 3.13473051e+01 2.89733597e+01 30 6.30796659e+01 6.46434887e+01 1.81302060e+01 31 6.82501529e+01 1.81483435e+01 6.07389361e+01 32 1.71245922e+01 6.28454274e+01 6.34177594e+01 MIXED STRUCTURE (pbc=False)-- Species = Ni O (Configuration in file "config-F-NiO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -151.51925432324313 Forces: 1 2.16779910e+01 1.33196518e+00 -2.83886668e+00 2 -1.22603485e+01 6.67372425e+00 -1.95684671e+01 3 -1.71643172e+01 -1.27492106e+01 1.05283255e+01 4 1.94604495e+01 1.78664351e+01 1.14510771e+01 5 1.54784722e+01 -8.27141509e+00 -2.06858860e+01 6 -1.27261399e+01 -2.07571287e+01 -1.07188604e+01 7 2.85063312e+01 1.12349124e+01 1.51607997e+00 8 -3.12630594e+01 -4.11517536e+01 -1.01476683e+01 9 -1.29193661e+01 2.66476305e+00 -1.48511508e+01 10 -1.34437310e+01 -2.10354188e+01 -1.28782745e+00 11 2.70071727e+01 3.20027888e+01 2.30313020e+01 12 8.54991857e+00 2.69189304e+01 -6.62834729e+00 13 3.08095119e+01 2.77217934e+01 1.17857032e+00 14 5.64412496e+00 3.97326751e+00 2.37230135e+01 15 5.99699865e+00 -1.83880390e+01 -3.29070472e+01 16 -2.70467024e+01 -2.38439204e+00 -3.41733175e+01 17 -1.53461076e+01 -6.45896465e+00 1.97358042e+01 18 1.74887071e+01 9.91689379e+00 3.55638955e+01 19 1.07497707e+00 -1.09710693e+01 -2.21141137e+01 20 -8.45146522e+00 1.90856262e+01 -2.07252738e+01 21 1.41249827e+01 7.38379832e+00 4.07979684e+01 22 6.68788313e+00 3.49254778e+01 2.26912363e+01 23 6.69608082e+00 -2.44153197e+01 -2.00648943e+01 24 -2.52388795e+01 -8.87839532e+00 -1.08412712e+01 25 4.33325111e+00 -5.54609722e+00 1.68976580e+01 26 -4.46063776e+01 -1.11111657e+01 1.11346640e+00 27 3.52120781e+01 -1.54517668e+00 4.40098148e+00 28 8.37096873e+00 1.28101698e+01 1.03616774e+01 29 -4.19962242e+01 -3.54370910e+01 -1.49226393e+01 30 1.57250583e+01 2.27564380e+01 -1.06695623e+01 31 1.82701065e+01 -1.59507817e+01 4.35430142e+00 32 -2.86523455e+01 7.78443519e+00 2.57998359e+01 MIXED STRUCTURE (pbc=True)-- Species = Ni O (Configuration in file "config-T-NiO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -338.3241106568512 Forces: 1 1.42084853e+01 -1.71601349e+01 2.12289087e+01 2 -1.23422413e+01 -5.11070186e+00 -3.04293795e+01 3 -7.57151356e+00 -1.78160575e+01 2.22092318e+00 4 2.37983062e+01 7.96335068e+00 2.65171159e+01 5 1.45335488e+01 -7.21304240e+00 -2.92937024e+01 6 -5.82630589e+00 2.16270990e+00 1.75700420e+01 7 1.25945070e+01 6.86482600e+00 -7.67390356e+00 8 -2.66885806e+01 -2.28387134e+01 5.68720842e+00 9 -2.91023816e+01 -1.63134879e+01 -1.31522186e+01 10 -4.37408624e+00 -1.12865225e+01 1.24765555e+01 11 1.56844097e+01 1.64693248e+01 1.62909810e+01 12 -1.36062419e+01 8.38455704e+00 -2.20678380e+00 13 3.45715784e+01 7.31705179e+00 -1.13209317e+01 14 -4.89225698e+00 -4.23349302e+00 -1.24136880e+01 15 2.39472140e+01 3.17016761e+00 -1.65845497e+01 16 -1.50548521e+01 1.98368852e+01 -2.68579231e+01 17 -1.23849797e+01 -1.15640638e+00 1.82267156e+01 18 1.06507875e+01 1.77334394e+00 2.34045457e+01 19 1.63247072e+01 -4.84084462e+00 -1.10274949e+01 20 2.59573210e+01 1.96741438e+01 -1.57407093e+01 21 1.02963905e+01 -1.45318813e+01 2.67804846e+01 22 -1.20384880e+01 1.54155202e+01 1.72579721e+01 23 4.20225346e+00 -1.84187080e+01 -9.57032196e+00 24 -3.42007181e+01 1.61642146e+00 6.63081262e-01 25 -1.91309720e+01 -4.98427361e+00 1.41825520e+01 26 -1.89112989e+01 1.66000956e+00 -7.92561280e+00 27 1.72533184e+01 4.91735255e+00 -2.16045036e+01 28 -1.49528034e+01 9.81561289e+00 9.83823952e+00 29 -2.96123026e+01 -2.04319572e+01 -6.29217178e+00 30 2.65152221e+01 2.30034573e+01 -1.68812719e+01 31 2.44653553e+01 1.04560410e+01 8.40365302e-01 32 -1.43133821e+01 5.83544892e+00 2.57894759e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.