!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 Supported species : Ag Al Au Cu Ni Pd Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 244.17445770392973 Forces: 1 -8.70959580e+00 -2.18662564e+01 -2.24634252e+01 2 -1.18972177e+01 1.77000260e+01 -1.52871636e+01 3 8.75118861e+00 -3.35066101e+01 -1.72174063e+01 4 -1.49864010e+01 1.58621037e+01 1.11756718e+01 5 2.08399958e+00 -3.30595058e+01 -4.71836051e+00 6 1.74531413e+01 1.27274323e+01 -1.86539625e+01 7 1.25965169e+01 -6.28160713e+01 -5.31248974e+01 8 -2.70907090e+01 -1.64095468e+01 -7.26938494e+00 9 -2.79831708e+01 -1.56832109e+01 -4.43364492e+01 10 -7.98874948e+00 3.89968309e+01 -4.07587424e+01 11 1.28507015e+01 -2.84055992e+01 2.59614767e+01 12 -2.16579056e+01 3.47956876e+01 4.81647382e+00 13 -2.17624686e+01 -2.98195897e+01 -7.85196862e+01 14 1.61896657e+01 2.15057709e+01 -1.33653415e+01 15 7.23319361e+01 -9.72074941e+00 2.71071735e+01 16 9.58445549e+00 4.92166825e+01 3.21255065e+01 17 -3.09558265e+01 -1.58081275e+01 -1.04894988e+01 18 8.34243372e+00 3.12571711e+01 1.75715604e+01 19 9.72001070e+00 -2.82132154e+01 1.31909809e+01 20 -1.19558589e+01 1.93554867e+01 1.56582789e+01 21 -2.48601067e+01 -2.16828313e+01 1.66869800e+01 22 4.06248371e+01 5.69918035e+01 3.79873714e+01 23 9.88967427e+00 -6.21044547e+00 2.29526824e+01 24 7.18212485e+00 1.49744244e+01 1.04101317e+01 25 -1.86674872e+01 -1.72121230e+01 1.92826010e+01 26 -1.28324442e+01 3.52447951e+01 -2.22232326e+01 27 3.42061255e+01 -7.64103234e+01 1.94804705e+01 28 -6.44524104e+01 5.58305269e+01 9.13564252e+00 29 -1.93343180e+01 -2.05847226e+01 9.40706210e+00 30 1.60317606e+01 2.98379836e+01 -6.10299210e+00 31 3.00424659e+01 -2.68967648e+01 3.01976264e+01 32 1.72536318e+01 3.00089678e+01 3.13828529e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 244.17445770392973 Forces: 1 -8.70959580e+00 -2.18662564e+01 -2.24634252e+01 2 -1.18972177e+01 1.77000260e+01 -1.52871636e+01 3 8.75118861e+00 -3.35066101e+01 -1.72174063e+01 4 -1.49864010e+01 1.58621037e+01 1.11756718e+01 5 2.08399958e+00 -3.30595058e+01 -4.71836051e+00 6 1.74531413e+01 1.27274323e+01 -1.86539625e+01 7 1.25965169e+01 -6.28160713e+01 -5.31248974e+01 8 -2.70907090e+01 -1.64095468e+01 -7.26938494e+00 9 -2.79831708e+01 -1.56832109e+01 -4.43364492e+01 10 -7.98874948e+00 3.89968309e+01 -4.07587424e+01 11 1.28507015e+01 -2.84055992e+01 2.59614767e+01 12 -2.16579056e+01 3.47956876e+01 4.81647382e+00 13 -2.17624686e+01 -2.98195897e+01 -7.85196862e+01 14 1.61896657e+01 2.15057709e+01 -1.33653415e+01 15 7.23319361e+01 -9.72074941e+00 2.71071735e+01 16 9.58445549e+00 4.92166825e+01 3.21255065e+01 17 -3.09558265e+01 -1.58081275e+01 -1.04894988e+01 18 8.34243372e+00 3.12571711e+01 1.75715604e+01 19 9.72001070e+00 -2.82132154e+01 1.31909809e+01 20 -1.19558589e+01 1.93554867e+01 1.56582789e+01 21 -2.48601067e+01 -2.16828313e+01 1.66869800e+01 22 4.06248371e+01 5.69918035e+01 3.79873714e+01 23 9.88967427e+00 -6.21044547e+00 2.29526824e+01 24 7.18212485e+00 1.49744244e+01 1.04101317e+01 25 -1.86674872e+01 -1.72121230e+01 1.92826010e+01 26 -1.28324442e+01 3.52447951e+01 -2.22232326e+01 27 3.42061255e+01 -7.64103234e+01 1.94804705e+01 28 -6.44524104e+01 5.58305269e+01 9.13564252e+00 29 -1.93343180e+01 -2.05847226e+01 9.40706210e+00 30 1.60317606e+01 2.98379836e+01 -6.10299210e+00 31 3.00424659e+01 -2.68967648e+01 3.01976264e+01 32 1.72536318e+01 3.00089678e+01 3.13828529e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = -10.12637851463442 Forces: 1 -1.80112200e+00 -1.89436120e+00 -9.54996557e-01 2 -8.31313698e+00 9.69617428e+00 -9.62448715e+00 3 -8.14912667e+00 -8.23791090e+00 3.97420974e+00 4 -4.95708726e+00 -3.57736901e+00 3.26765425e+00 5 1.02094404e+01 -1.49404322e+01 -6.27403205e+00 6 2.31747147e+00 -6.00808530e+00 -7.49786942e+00 7 2.27019245e+00 -3.44134050e+00 -3.03160872e-01 8 5.18072352e+00 6.36525442e+00 4.58362902e+00 9 -1.55104924e+00 2.05223981e+00 -5.46221154e+00 10 -2.57644635e+00 2.79970312e+00 -2.69019974e+00 11 -8.98472006e-01 3.52809384e+00 -7.38102339e+00 12 -2.91685740e+00 3.91015559e+00 -2.84796802e+00 13 2.99414400e-02 -2.92180862e+00 -5.58453807e+00 14 3.25327298e+00 2.42089112e+00 -3.75661695e+00 15 4.14375849e+00 3.95184096e+00 4.80283687e+00 16 -3.48927848e+00 5.22962812e+00 1.70046299e+00 17 -8.30891769e+00 -6.34344028e+00 -6.77538807e+00 18 3.26800585e+00 4.64933316e+00 -2.81992352e+00 19 5.98421022e+00 -9.55494706e+00 1.31721478e+01 20 -1.08034757e+01 8.90661896e+00 6.33983497e+00 21 3.30628919e+00 -7.12152983e+00 -2.74649045e+00 22 2.16850416e+00 4.28659273e+00 -2.06865687e+00 23 5.80416176e+00 -5.59721253e+00 3.58239062e+00 24 -4.24981474e+00 -1.79500316e+00 5.37227325e+00 25 -5.83506380e+00 -4.87435605e+00 2.59900190e+00 26 4.80413942e+00 7.03925303e+00 -2.96922869e+00 27 -1.81718075e+00 3.33654810e+00 6.05880260e+00 28 -3.85882708e+00 1.90339994e+00 5.58414542e+00 29 3.66908099e+00 -3.46673824e+00 2.41740029e+00 30 9.03095932e+00 5.00147910e+00 2.54050332e+00 31 5.67645567e+00 2.12760521e+00 9.73940499e-01 32 -1.59075126e+00 2.56972335e+00 2.78755783e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = -10.12637851463442 Forces: 1 -1.80112200e+00 -1.89436120e+00 -9.54996557e-01 2 -8.31313698e+00 9.69617428e+00 -9.62448715e+00 3 -8.14912667e+00 -8.23791090e+00 3.97420974e+00 4 -4.95708726e+00 -3.57736901e+00 3.26765425e+00 5 1.02094404e+01 -1.49404322e+01 -6.27403205e+00 6 2.31747147e+00 -6.00808530e+00 -7.49786942e+00 7 2.27019245e+00 -3.44134050e+00 -3.03160872e-01 8 5.18072352e+00 6.36525442e+00 4.58362902e+00 9 -1.55104924e+00 2.05223981e+00 -5.46221154e+00 10 -2.57644635e+00 2.79970312e+00 -2.69019974e+00 11 -8.98472006e-01 3.52809384e+00 -7.38102339e+00 12 -2.91685740e+00 3.91015559e+00 -2.84796802e+00 13 2.99414400e-02 -2.92180862e+00 -5.58453807e+00 14 3.25327298e+00 2.42089112e+00 -3.75661695e+00 15 4.14375849e+00 3.95184096e+00 4.80283687e+00 16 -3.48927848e+00 5.22962812e+00 1.70046299e+00 17 -8.30891769e+00 -6.34344028e+00 -6.77538807e+00 18 3.26800585e+00 4.64933316e+00 -2.81992352e+00 19 5.98421022e+00 -9.55494706e+00 1.31721478e+01 20 -1.08034757e+01 8.90661896e+00 6.33983497e+00 21 3.30628919e+00 -7.12152983e+00 -2.74649045e+00 22 2.16850416e+00 4.28659273e+00 -2.06865687e+00 23 5.80416176e+00 -5.59721253e+00 3.58239062e+00 24 -4.24981474e+00 -1.79500316e+00 5.37227325e+00 25 -5.83506380e+00 -4.87435605e+00 2.59900190e+00 26 4.80413942e+00 7.03925303e+00 -2.96922869e+00 27 -1.81718075e+00 3.33654810e+00 6.05880260e+00 28 -3.85882708e+00 1.90339994e+00 5.58414542e+00 29 3.66908099e+00 -3.46673824e+00 2.41740029e+00 30 9.03095932e+00 5.00147910e+00 2.54050332e+00 31 5.67645567e+00 2.12760521e+00 9.73940499e-01 32 -1.59075126e+00 2.56972335e+00 2.78755783e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Au (Configuration in file "config-F-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 467.4741671010204 Forces: 1 -1.79682012e+01 -3.41808971e+01 -4.26891393e+01 2 3.26621397e+01 -3.69147754e+01 -3.20203166e+01 3 1.83241321e+01 -5.22625301e+01 -8.07818798e+00 4 -4.61287109e+01 2.84628771e+01 1.98940224e+01 5 -3.22824166e+01 -2.19120985e+01 -4.19929912e+01 6 2.65715500e+01 -3.08327402e+00 -3.81760842e+01 7 6.22572141e+01 -2.19268656e+01 1.58414240e+01 8 -6.93631608e+01 -4.45076747e+01 -6.17572316e+01 9 -1.07374915e+02 -2.20805279e+01 -1.13188014e+02 10 7.05860285e+00 1.13002137e+02 -1.03735880e+02 11 1.39565761e+02 -1.19088746e+02 1.16830310e+02 12 -1.57501035e+02 1.47671307e+02 3.60002458e+01 13 3.04334196e+01 -3.12893572e+01 -5.52300541e+01 14 2.13869409e+01 1.07848530e+01 -1.18111482e+01 15 1.04374150e+02 8.68070969e+01 -3.78130998e+01 16 3.50805022e+01 3.36339564e+01 5.60817297e+01 17 -2.39842041e+01 -3.16118576e+01 1.15192541e+01 18 -6.39096497e+01 -2.21043107e+01 1.56777199e+01 19 -5.82736255e+01 -9.33958169e+01 1.24063799e+01 20 -1.51002662e+01 5.86047684e+00 2.44327077e+01 21 -1.95842422e+00 -4.35681198e+01 -7.34846591e+00 22 6.51665163e+01 -6.76919795e+01 4.23478689e+01 23 2.68337149e+01 -1.75531554e+01 2.27445135e+01 24 3.33689363e+01 7.51695599e+01 5.40270454e+01 25 -5.13907246e+01 -2.10275548e+01 1.11725557e+01 26 2.99262212e+01 7.42635765e+01 -7.90107402e+01 27 1.84140964e+01 -7.31310104e+01 7.51219837e+01 28 -5.00152051e+01 4.24352858e+01 3.60011307e+01 29 -8.28513861e+00 8.83750847e+01 2.78830939e+01 30 5.00707805e+01 1.83605341e+01 -3.36868911e+01 31 2.39105073e+01 9.89411796e+00 3.92467632e+01 32 -2.18695076e+01 2.26096882e+01 4.93094959e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Au (Configuration in file "config-T-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 467.4741671010204 Forces: 1 -1.79682012e+01 -3.41808971e+01 -4.26891393e+01 2 3.26621397e+01 -3.69147754e+01 -3.20203166e+01 3 1.83241321e+01 -5.22625301e+01 -8.07818798e+00 4 -4.61287109e+01 2.84628771e+01 1.98940224e+01 5 -3.22824166e+01 -2.19120985e+01 -4.19929912e+01 6 2.65715500e+01 -3.08327402e+00 -3.81760842e+01 7 6.22572141e+01 -2.19268656e+01 1.58414240e+01 8 -6.93631608e+01 -4.45076747e+01 -6.17572316e+01 9 -1.07374915e+02 -2.20805279e+01 -1.13188014e+02 10 7.05860285e+00 1.13002137e+02 -1.03735880e+02 11 1.39565761e+02 -1.19088746e+02 1.16830310e+02 12 -1.57501035e+02 1.47671307e+02 3.60002458e+01 13 3.04334196e+01 -3.12893572e+01 -5.52300541e+01 14 2.13869409e+01 1.07848530e+01 -1.18111482e+01 15 1.04374150e+02 8.68070969e+01 -3.78130998e+01 16 3.50805022e+01 3.36339564e+01 5.60817297e+01 17 -2.39842041e+01 -3.16118576e+01 1.15192541e+01 18 -6.39096497e+01 -2.21043107e+01 1.56777199e+01 19 -5.82736255e+01 -9.33958169e+01 1.24063799e+01 20 -1.51002662e+01 5.86047684e+00 2.44327077e+01 21 -1.95842422e+00 -4.35681198e+01 -7.34846591e+00 22 6.51665163e+01 -6.76919795e+01 4.23478689e+01 23 2.68337149e+01 -1.75531554e+01 2.27445135e+01 24 3.33689363e+01 7.51695599e+01 5.40270454e+01 25 -5.13907246e+01 -2.10275548e+01 1.11725557e+01 26 2.99262212e+01 7.42635765e+01 -7.90107402e+01 27 1.84140964e+01 -7.31310104e+01 7.51219837e+01 28 -5.00152051e+01 4.24352858e+01 3.60011307e+01 29 -8.28513861e+00 8.83750847e+01 2.78830939e+01 30 5.00707805e+01 1.83605341e+01 -3.36868911e+01 31 2.39105073e+01 9.89411796e+00 3.92467632e+01 32 -2.18695076e+01 2.26096882e+01 4.93094959e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15.127297748880459 Forces: 1 -1.59926214e+01 -1.37181251e+00 -2.03084312e+01 2 -1.01326834e+01 -1.66676391e+01 -2.91630457e+01 3 1.53298793e+01 -1.09901775e+01 1.10788179e+01 4 -1.88857595e+01 5.86786526e+00 -1.06990069e+01 5 -3.30112708e+00 -1.05654991e+01 -5.71483300e+00 6 9.59771312e+00 3.81120692e+00 -4.63055314e+00 7 5.19446114e+00 -4.43415708e+00 1.88186329e-01 8 1.31006273e+01 -1.08463557e+01 2.99168068e+01 9 -2.30860935e+01 -3.53875111e+00 -2.48731945e+01 10 -2.10711868e+00 1.09277655e+01 -1.02843617e+01 11 1.39147613e+01 1.22728520e+01 3.34780913e+01 12 -8.83077423e+00 1.23460404e+01 6.46803464e+00 13 -6.71529688e+00 5.56630083e+00 -2.72380951e+01 14 4.29657365e+00 1.28712434e+01 -1.10555920e+01 15 1.77880241e+01 -4.15801006e+00 2.47941650e+01 16 1.29986770e+01 1.08777210e+01 -1.23102610e+01 17 -9.29235083e+00 -1.18239796e+01 6.96014698e+00 18 2.21862600e+01 4.50834530e+00 4.48375715e+00 19 -8.17854831e+00 -9.83562195e+00 1.61441245e+01 20 -4.64448563e+00 -1.04178360e+01 1.58387047e+01 21 9.17759962e+00 -4.33220668e+00 -7.95213624e+00 22 2.32203473e+00 -1.02024318e+01 -1.49781426e+01 23 8.48292020e-01 -3.31263515e+00 2.90095555e+00 24 8.07393784e+00 -4.14456269e+00 4.01993667e+00 25 -9.94644673e+00 1.68900671e+01 -1.20436292e+01 26 -1.44016957e+01 2.27347860e+00 7.98968630e+00 27 -3.15577967e+00 3.09484043e+00 5.57522692e+00 28 -5.99361990e+00 5.96275629e+00 4.13680957e+00 29 -4.43816798e+00 -1.89605013e+01 -1.02973408e+01 30 1.51325552e+01 1.08927431e+01 -1.12088887e+01 31 8.56653407e+00 5.46592365e+00 1.92730347e+01 32 -9.42536081e+00 1.19730275e+01 1.95110267e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15.127297748880459 Forces: 1 -1.59926214e+01 -1.37181251e+00 -2.03084312e+01 2 -1.01326834e+01 -1.66676391e+01 -2.91630457e+01 3 1.53298793e+01 -1.09901775e+01 1.10788179e+01 4 -1.88857595e+01 5.86786526e+00 -1.06990069e+01 5 -3.30112708e+00 -1.05654991e+01 -5.71483300e+00 6 9.59771312e+00 3.81120692e+00 -4.63055314e+00 7 5.19446114e+00 -4.43415708e+00 1.88186329e-01 8 1.31006273e+01 -1.08463557e+01 2.99168068e+01 9 -2.30860935e+01 -3.53875111e+00 -2.48731945e+01 10 -2.10711868e+00 1.09277655e+01 -1.02843617e+01 11 1.39147613e+01 1.22728520e+01 3.34780913e+01 12 -8.83077423e+00 1.23460404e+01 6.46803464e+00 13 -6.71529688e+00 5.56630083e+00 -2.72380951e+01 14 4.29657365e+00 1.28712434e+01 -1.10555920e+01 15 1.77880241e+01 -4.15801006e+00 2.47941650e+01 16 1.29986770e+01 1.08777210e+01 -1.23102610e+01 17 -9.29235083e+00 -1.18239796e+01 6.96014698e+00 18 2.21862600e+01 4.50834530e+00 4.48375715e+00 19 -8.17854831e+00 -9.83562195e+00 1.61441245e+01 20 -4.64448563e+00 -1.04178360e+01 1.58387047e+01 21 9.17759962e+00 -4.33220668e+00 -7.95213624e+00 22 2.32203473e+00 -1.02024318e+01 -1.49781426e+01 23 8.48292020e-01 -3.31263515e+00 2.90095555e+00 24 8.07393784e+00 -4.14456269e+00 4.01993667e+00 25 -9.94644673e+00 1.68900671e+01 -1.20436292e+01 26 -1.44016957e+01 2.27347860e+00 7.98968630e+00 27 -3.15577967e+00 3.09484043e+00 5.57522692e+00 28 -5.99361990e+00 5.96275629e+00 4.13680957e+00 29 -4.43816798e+00 -1.89605013e+01 -1.02973408e+01 30 1.51325552e+01 1.08927431e+01 -1.12088887e+01 31 8.56653407e+00 5.46592365e+00 1.92730347e+01 32 -9.42536081e+00 1.19730275e+01 1.95110267e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.870527517650828 Forces: 1 -7.36349868e+00 -5.90568084e+00 -4.57366536e+00 2 3.29266757e-01 -3.75335406e+00 -6.73371033e+00 3 1.48552966e+00 -4.21933159e+00 4.45515057e+00 4 -5.65607360e+00 -4.27646316e+00 -1.03253549e+01 5 -5.71948399e+00 -4.84337183e+00 -6.14056746e+00 6 1.55141723e+01 2.88605883e+01 -3.29802981e+01 7 5.28160699e+00 -3.45375598e+01 2.79419454e+01 8 -8.28689671e+00 -2.60436467e+00 1.50169500e+01 9 -6.58549530e+00 -5.83274219e+00 -9.80131998e+00 10 -4.84241334e-01 8.68469428e+00 -4.97120377e+00 11 3.05964335e+00 -9.04824671e+00 -3.20905717e+00 12 -6.92893943e+00 1.34626927e+01 8.57533322e+00 13 2.28066750e+00 8.21485571e+00 -1.55165055e+01 14 7.71408440e+00 7.59121820e+00 -1.93383627e+01 15 2.32728842e+01 -3.04678560e+01 -1.52627669e+01 16 -2.66827361e+01 3.13755153e+01 -1.29900470e+01 17 -6.05201883e+00 -8.34372302e+00 -2.94495939e+00 18 2.66647084e+01 6.44653968e+00 -2.29048487e+01 19 5.85461191e+00 -1.44514596e+01 1.34570699e+01 20 -2.51178531e+01 -4.37695043e+00 2.37290313e+01 21 -8.75294613e-01 -5.38015879e+00 -2.38770467e+00 22 7.39294104e+00 -4.90960512e+00 3.11709925e+00 23 6.13053767e+00 -5.09737085e+00 2.02789897e+00 24 -6.42624946e+00 6.76291097e+00 5.53388245e+00 25 -1.18547246e+01 1.48901256e+01 5.35764216e-01 26 3.71465082e+00 1.19175314e+01 -5.56877605e+00 27 1.98293716e+01 -1.31079793e+01 1.20106888e+01 28 -2.00619153e+01 1.63254374e+01 3.81353450e+00 29 -9.72573280e+00 -2.04585852e+01 2.51459031e+01 30 1.34819833e+01 2.08384257e+01 2.31013111e+01 31 3.76973942e+00 4.94767575e+00 4.62746817e+00 32 2.04475465e+00 1.29659213e+00 2.56011718e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.870527517650828 Forces: 1 -7.36349868e+00 -5.90568084e+00 -4.57366536e+00 2 3.29266757e-01 -3.75335406e+00 -6.73371033e+00 3 1.48552966e+00 -4.21933159e+00 4.45515057e+00 4 -5.65607360e+00 -4.27646316e+00 -1.03253549e+01 5 -5.71948399e+00 -4.84337183e+00 -6.14056746e+00 6 1.55141723e+01 2.88605883e+01 -3.29802981e+01 7 5.28160699e+00 -3.45375598e+01 2.79419454e+01 8 -8.28689671e+00 -2.60436467e+00 1.50169500e+01 9 -6.58549530e+00 -5.83274219e+00 -9.80131998e+00 10 -4.84241334e-01 8.68469428e+00 -4.97120377e+00 11 3.05964335e+00 -9.04824671e+00 -3.20905717e+00 12 -6.92893943e+00 1.34626927e+01 8.57533322e+00 13 2.28066750e+00 8.21485571e+00 -1.55165055e+01 14 7.71408440e+00 7.59121820e+00 -1.93383627e+01 15 2.32728842e+01 -3.04678560e+01 -1.52627669e+01 16 -2.66827361e+01 3.13755153e+01 -1.29900470e+01 17 -6.05201883e+00 -8.34372302e+00 -2.94495939e+00 18 2.66647084e+01 6.44653968e+00 -2.29048487e+01 19 5.85461191e+00 -1.44514596e+01 1.34570699e+01 20 -2.51178531e+01 -4.37695043e+00 2.37290313e+01 21 -8.75294613e-01 -5.38015879e+00 -2.38770467e+00 22 7.39294104e+00 -4.90960512e+00 3.11709925e+00 23 6.13053767e+00 -5.09737085e+00 2.02789897e+00 24 -6.42624946e+00 6.76291097e+00 5.53388245e+00 25 -1.18547246e+01 1.48901256e+01 5.35764216e-01 26 3.71465082e+00 1.19175314e+01 -5.56877605e+00 27 1.98293716e+01 -1.31079793e+01 1.20106888e+01 28 -2.00619153e+01 1.63254374e+01 3.81353450e+00 29 -9.72573280e+00 -2.04585852e+01 2.51459031e+01 30 1.34819833e+01 2.08384257e+01 2.31013111e+01 31 3.76973942e+00 4.94767575e+00 4.62746817e+00 32 2.04475465e+00 1.29659213e+00 2.56011718e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 245.194089243379 Forces: 1 -8.84502111e+00 -3.91591496e+00 -6.20492258e+00 2 7.20110933e+00 -1.44535676e+01 -1.02515125e+01 3 -4.69427407e+01 -1.61663152e+01 1.78884020e+01 4 -7.49195640e+00 -3.65331936e+01 -6.00732433e+00 5 1.40704440e+01 -1.47847712e+01 -6.76539858e+01 6 6.93435158e+01 -5.91076854e+01 -3.90049918e+01 7 7.44562881e+01 -4.23329435e+01 1.68413200e+01 8 -5.36444820e+01 3.95104792e+01 -1.72379504e+00 9 -2.21408314e+01 1.43026403e+01 -1.94551107e+01 10 -3.39201427e+01 2.91311598e+01 -4.38609863e+01 11 2.67239680e+01 -3.43321429e+01 -1.95075757e+01 12 -2.01787961e+01 2.89189690e+01 -7.39545277e+00 13 -5.22715402e+01 3.09003115e+01 -4.80079980e+00 14 8.16943208e+00 6.17677311e+00 -5.92597037e+00 15 4.53147847e+01 1.48790209e+01 2.57257257e+01 16 1.95595057e+01 3.22166831e+01 3.25132579e+01 17 -2.83913706e+01 -1.41497028e+01 -3.74162850e+01 18 -6.85068118e+01 1.72866720e+01 -3.74487349e+01 19 3.33991418e+01 -3.65229792e+01 3.63096101e+01 20 -2.06980078e+01 3.31706444e+01 1.91662331e+01 21 2.07894332e+01 -4.64895592e+01 1.59392462e+01 22 6.78763921e+01 5.74531025e+00 -3.73584857e+01 23 8.76240131e+00 -2.76077150e+01 2.17468504e+01 24 -5.83996186e+00 -4.36359917e+01 1.36813277e+02 25 -4.83969892e+01 -7.67952258e+00 1.88476511e+01 26 -6.51154359e+00 4.98045085e+01 -7.22900539e+01 27 1.12268995e-04 -7.21756995e+01 5.19482222e+01 28 -5.57202430e+01 3.30119760e+01 3.65265080e+01 29 -3.52921039e+00 6.40695824e+01 -6.39804267e+01 30 1.79384253e+01 3.05318154e+01 -2.07680429e+01 31 1.14786114e+01 -1.18348253e+01 2.59588137e+01 32 5.79460838e+01 5.20659838e+01 4.48293394e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 245.194089243379 Forces: 1 -8.84502111e+00 -3.91591496e+00 -6.20492258e+00 2 7.20110933e+00 -1.44535676e+01 -1.02515125e+01 3 -4.69427407e+01 -1.61663152e+01 1.78884020e+01 4 -7.49195640e+00 -3.65331936e+01 -6.00732433e+00 5 1.40704440e+01 -1.47847712e+01 -6.76539858e+01 6 6.93435158e+01 -5.91076854e+01 -3.90049918e+01 7 7.44562881e+01 -4.23329435e+01 1.68413200e+01 8 -5.36444820e+01 3.95104792e+01 -1.72379504e+00 9 -2.21408314e+01 1.43026403e+01 -1.94551107e+01 10 -3.39201427e+01 2.91311598e+01 -4.38609863e+01 11 2.67239680e+01 -3.43321429e+01 -1.95075757e+01 12 -2.01787961e+01 2.89189690e+01 -7.39545277e+00 13 -5.22715402e+01 3.09003115e+01 -4.80079980e+00 14 8.16943208e+00 6.17677311e+00 -5.92597037e+00 15 4.53147847e+01 1.48790209e+01 2.57257257e+01 16 1.95595057e+01 3.22166831e+01 3.25132579e+01 17 -2.83913706e+01 -1.41497028e+01 -3.74162850e+01 18 -6.85068118e+01 1.72866720e+01 -3.74487349e+01 19 3.33991418e+01 -3.65229792e+01 3.63096101e+01 20 -2.06980078e+01 3.31706444e+01 1.91662331e+01 21 2.07894332e+01 -4.64895592e+01 1.59392462e+01 22 6.78763921e+01 5.74531025e+00 -3.73584857e+01 23 8.76240131e+00 -2.76077150e+01 2.17468504e+01 24 -5.83996186e+00 -4.36359917e+01 1.36813277e+02 25 -4.83969892e+01 -7.67952258e+00 1.88476511e+01 26 -6.51154359e+00 4.98045085e+01 -7.22900539e+01 27 1.12268995e-04 -7.21756995e+01 5.19482222e+01 28 -5.57202430e+01 3.30119760e+01 3.65265080e+01 29 -3.52921039e+00 6.40695824e+01 -6.39804267e+01 30 1.79384253e+01 3.05318154e+01 -2.07680429e+01 31 1.14786114e+01 -1.18348253e+01 2.59588137e+01 32 5.79460838e+01 5.20659838e+01 4.48293394e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 248.92258162249473 Forces: 1 -1.73102475e+01 -2.01765214e+01 -2.27005564e+01 2 7.09284944e+00 -6.66304300e+00 -3.12467415e+01 3 3.71989544e+01 -3.12444982e+01 -3.81079713e+01 4 -2.51173145e+01 -2.10973196e+01 1.68204127e+01 5 -2.43424166e+01 -1.06328362e+01 -3.91550285e+01 6 1.46033374e+01 -5.29374522e+01 -7.41893512e+01 7 3.44098631e+01 -1.87858310e+01 3.60219414e+01 8 2.84330136e+01 -9.38881055e+00 -3.59998211e-01 9 -3.09767855e+01 5.24122537e+00 -5.75126203e+01 10 -2.51060139e+00 4.10433175e+01 -5.97459134e+01 11 3.62594262e+01 -6.40143226e+01 -2.00823452e+01 12 -7.43026913e+01 7.17497420e+01 2.77238098e+01 13 -2.13820654e+00 -6.05864711e+01 -8.66475281e+01 14 2.42972335e+01 2.27673029e+01 -1.48004893e+01 15 3.48953576e+01 5.35878668e+01 5.20617189e+01 16 2.58951903e+01 8.30199484e+01 7.70773378e+01 17 -7.58258792e+01 -4.16199483e+01 3.00534044e+01 18 5.36950429e+01 4.68295852e+01 -4.06480256e+01 19 -3.05317934e+01 -6.51655980e+01 6.35496474e+01 20 -8.55887001e+01 -5.60609857e+01 4.58343457e+01 21 8.30353272e+00 -2.96884144e+01 -2.67549385e+01 22 8.08516195e+01 -9.35046278e+01 -8.16992481e+01 23 2.91264612e+01 -2.47398479e+01 1.47102009e+01 24 -2.92015296e+01 3.26079636e+01 5.98064070e+01 25 -5.38016891e+01 2.08259687e+01 3.42383095e+00 26 2.75771297e+00 4.54390734e+01 2.82918111e+01 27 6.77922978e+01 2.85296890e+01 3.86566457e+01 28 -2.52199188e+01 2.58665031e+01 6.76690864e+00 29 -7.45335891e+01 2.43558300e+00 -2.36134347e+01 30 2.25984557e+01 5.66183006e+01 -1.54314492e+01 31 4.11606057e+01 5.88583625e+01 1.13862046e+02 32 2.03040864e+00 1.08860960e+01 1.80351712e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 248.92258162249473 Forces: 1 -1.73102475e+01 -2.01765214e+01 -2.27005564e+01 2 7.09284944e+00 -6.66304300e+00 -3.12467415e+01 3 3.71989544e+01 -3.12444982e+01 -3.81079713e+01 4 -2.51173145e+01 -2.10973196e+01 1.68204127e+01 5 -2.43424166e+01 -1.06328362e+01 -3.91550285e+01 6 1.46033374e+01 -5.29374522e+01 -7.41893512e+01 7 3.44098631e+01 -1.87858310e+01 3.60219414e+01 8 2.84330136e+01 -9.38881055e+00 -3.59998211e-01 9 -3.09767855e+01 5.24122537e+00 -5.75126203e+01 10 -2.51060139e+00 4.10433175e+01 -5.97459134e+01 11 3.62594262e+01 -6.40143226e+01 -2.00823452e+01 12 -7.43026913e+01 7.17497420e+01 2.77238098e+01 13 -2.13820654e+00 -6.05864711e+01 -8.66475281e+01 14 2.42972335e+01 2.27673029e+01 -1.48004893e+01 15 3.48953576e+01 5.35878668e+01 5.20617189e+01 16 2.58951903e+01 8.30199484e+01 7.70773378e+01 17 -7.58258792e+01 -4.16199483e+01 3.00534044e+01 18 5.36950429e+01 4.68295852e+01 -4.06480256e+01 19 -3.05317934e+01 -6.51655980e+01 6.35496474e+01 20 -8.55887001e+01 -5.60609857e+01 4.58343457e+01 21 8.30353272e+00 -2.96884144e+01 -2.67549385e+01 22 8.08516195e+01 -9.35046278e+01 -8.16992481e+01 23 2.91264612e+01 -2.47398479e+01 1.47102009e+01 24 -2.92015296e+01 3.26079636e+01 5.98064070e+01 25 -5.38016891e+01 2.08259687e+01 3.42383095e+00 26 2.75771297e+00 4.54390734e+01 2.82918111e+01 27 6.77922978e+01 2.85296890e+01 3.86566457e+01 28 -2.52199188e+01 2.58665031e+01 6.76690864e+00 29 -7.45335891e+01 2.43558300e+00 -2.36134347e+01 30 2.25984557e+01 5.66183006e+01 -1.54314492e+01 31 4.11606057e+01 5.88583625e+01 1.13862046e+02 32 2.03040864e+00 1.08860960e+01 1.80351712e+01 MIXED STRUCTURE (pbc=False)-- Species = Ag Al Au Cu Ni Pd Pt (Configuration in file "config-F-AgAlAuCuNiPdPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 156.08483496260064 Forces: 1 -1.48337893e+01 -6.44112271e+00 -1.86954467e+01 2 1.68057578e+01 -4.03316768e+01 -2.17907815e+01 3 4.52842113e+01 -3.20247000e+01 -4.72348347e+01 4 -1.25650026e+01 -4.01705149e+00 1.40209879e+01 5 -3.55653092e+01 -1.71620329e+01 -3.29949827e+01 6 1.98923500e+01 3.09167256e+01 -4.16178899e+01 7 2.80355858e+01 -3.45313245e+01 5.93195260e+01 8 2.17753072e+01 -1.27496296e+01 2.28731523e+01 9 -7.99079728e+01 1.14799539e+01 -5.19039826e+01 10 -1.50794931e+01 7.32750576e+01 -6.31897038e+01 11 3.39405202e+00 -1.23466652e+01 8.98342599e+01 12 -7.43065673e+00 5.00967485e+00 5.08505351e+00 13 3.34626862e+01 -5.04369338e+00 -3.36256915e+01 14 6.87798757e+00 9.46514468e+00 -8.18782321e+00 15 7.39973287e+00 2.06018982e+00 1.11674285e+01 16 2.55247926e+01 1.31932639e+01 3.02448728e+01 17 -5.97755515e+01 -1.19741936e+01 4.08466505e+01 18 5.94811275e+00 4.36170507e+01 -2.84768693e+00 19 -1.96909325e+01 -3.64760014e+01 4.74800248e+01 20 -2.31895920e+01 -2.02846083e+01 2.90783751e+01 21 2.78101362e+01 -9.31245259e+00 -2.36616601e+01 22 6.41181106e+00 9.16954696e+00 -1.08903043e+01 23 2.31960088e+00 -7.95550707e+00 1.15074651e+01 24 3.71458042e+01 -3.81435969e+01 6.81608053e+00 25 -9.56132414e+00 1.65670239e+01 -2.53530390e+01 26 -1.30444954e+01 1.94540970e+01 -2.76608345e+01 27 -2.07441900e+01 3.55646069e+01 2.74152072e+01 28 -1.01580805e+01 6.57065287e+00 7.59976757e+00 29 9.41769077e+00 -2.51612828e+00 -9.75190235e+00 30 9.40724403e+00 4.94102296e+00 -6.99563467e+00 31 7.12969557e+00 1.49334217e+00 5.83304424e+00 32 7.50383089e+00 8.53303113e+00 1.72803027e+01 MIXED STRUCTURE (pbc=True)-- Species = Ag Al Au Cu Ni Pd Pt (Configuration in file "config-T-AgAlAuCuNiPdPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 238.31925185007793 Forces: 1 3.15202664e+01 -1.26956694e+01 1.95094622e+01 2 1.88224714e+01 -4.06096738e+01 -4.94861260e+00 3 5.03780587e+01 -1.15055170e+01 -4.08945614e+01 4 -2.55732151e+00 -9.20770680e+00 1.22528731e+01 5 -3.64169253e+01 -3.01236642e+00 -2.06436895e+01 6 -9.13708980e+00 5.49371967e+01 -4.02938612e+00 7 1.57212218e+01 -2.36052224e+01 6.22008704e+01 8 2.15780427e+01 -1.26324659e+01 1.88753025e+01 9 -5.81300477e+01 4.64356478e+01 5.32700938e+00 10 -6.94641207e+00 6.44784360e+01 -4.07562986e+01 11 2.04553562e+00 -1.23357141e+01 8.50706124e+01 12 -1.15129068e+01 -1.12308909e+01 2.84307693e+00 13 4.65312490e+01 -2.45994323e-01 5.40812140e+00 14 5.58783502e+00 -4.22384530e+00 -5.62168697e+00 15 -2.20409114e+01 6.87154575e+00 2.20406074e+01 16 2.44610251e+01 8.64015853e+00 2.89706360e+01 17 -5.32282469e+01 -8.63019381e+00 4.00403305e+01 18 4.28796323e+00 4.19811760e+01 -1.82436238e+00 19 -1.54928361e+01 -1.97872202e+01 3.90698386e+01 20 -1.59657190e+01 -4.54768881e+01 -5.05130343e+01 21 2.53558140e+01 -4.89374011e+00 -2.32586600e+01 22 2.17111929e+00 8.65422129e+00 -1.03222204e+01 23 -1.78532405e+01 -1.06973179e+01 -3.31996879e+01 24 3.48805621e+01 -3.94845021e+01 -4.15293767e-01 25 -5.83377185e+00 1.51713965e+01 -2.17606244e+01 26 -1.15933250e+01 1.06518728e+01 -2.63301464e+01 27 -2.74621423e+01 2.94617304e+01 -2.40009050e+01 28 -1.07999302e+01 -7.98605050e+00 -8.29314066e+00 29 9.61555386e+00 -2.19338082e+00 -8.17202862e+00 30 9.14762652e-01 -1.71658099e+01 -2.57704138e+01 31 4.10449996e+00 6.82843667e+00 -3.84156535e+00 32 6.99484551e+00 3.50835134e+00 1.29875774e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==259590== Memcheck, a memory error detector ==259590== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==259590== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==259590== Command: python runner2.py EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==259590== ==260318== Warning: invalid file descriptor 255988 in syscall close() ==260318== Warning: invalid file descriptor 255989 in syscall close() ==260318== Warning: invalid file descriptor 255990 in syscall close() ==260318== Warning: invalid file descriptor 255991 in syscall close() ==260318== Use --log-fd= to select an alternative log fd. ==260318== Warning: invalid file descriptor 255992 in syscall close() ==260318== Warning: invalid file descriptor 255993 in syscall close() ==259590== ==259590== HEAP SUMMARY: ==259590== in use at exit: 2,260,039 bytes in 1,704 blocks ==259590== total heap usage: 170,570 allocs, 168,866 frees, 141,325,481 bytes allocated ==259590== ==259590== LEAK SUMMARY: ==259590== definitely lost: 0 bytes in 0 blocks ==259590== indirectly lost: 0 bytes in 0 blocks ==259590== possibly lost: 180,827 bytes in 103 blocks ==259590== still reachable: 2,079,180 bytes in 1,600 blocks ==259590== of which reachable via heuristic: ==259590== stdstring : 38 bytes in 1 blocks ==259590== suppressed: 32 bytes in 1 blocks ==259590== Rerun with --leak-check=full to see details of leaked memory ==259590== ==259590== For lists of detected and suppressed errors, rerun with: -s ==259590== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 8704 from 590) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.