!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vaari_2015_FeO__SM_672759489721_000 Supported species : Fe O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18505.808099792062 Forces: 1 -1.24170518e+02 -1.14282253e+02 -1.21603110e+02 2 -3.79737273e+01 -4.98780042e+01 -1.88344989e+02 3 -4.86707973e+01 -1.83354129e+02 -4.23563430e+01 4 -1.84605601e+02 -2.98887056e+01 -4.78746465e+01 5 3.51571284e+01 -1.64429015e+02 -1.36886355e+02 6 1.41759592e+02 -5.02887071e+01 -1.55161969e+02 7 1.44594909e+02 -1.68882403e+02 -5.98649139e+01 8 4.78815929e+01 -6.43937625e+01 -4.98294760e+01 9 -1.33331331e+02 3.66566314e+01 -1.72482502e+02 10 -3.88313145e+01 1.70226614e+02 -1.62430848e+02 11 -7.48251221e+01 2.49070468e+01 -6.22617252e+01 12 -1.62825713e+02 1.49649719e+02 -4.36227012e+01 13 5.59217290e+01 3.86871179e+01 -2.06067216e+02 14 1.33207045e+02 1.29468743e+02 -1.19739533e+02 15 2.03617086e+02 4.52490657e+01 -4.81051093e+01 16 3.74660504e+01 2.07896260e+02 -3.58407934e+01 17 -1.61371430e+02 -1.37657043e+02 3.35973630e+01 18 -5.69726924e+01 -5.78967969e+01 5.29982579e+01 19 -3.35831199e+01 -1.61328634e+02 1.38764184e+02 20 -1.43961972e+02 -3.20462944e+01 1.45802621e+02 21 4.31935865e+01 -1.83462286e+02 6.41371460e+01 22 2.04753759e+02 -3.75022256e+01 5.40127159e+01 23 1.23585610e+02 -9.86823432e+01 1.30059697e+02 24 3.26620929e+01 -4.59101333e+01 1.89570790e+02 25 -1.82170888e+02 4.73234407e+01 4.03188088e+01 26 -4.64153433e+01 1.99602478e+02 4.74092980e+01 27 -5.45740807e+01 2.19754335e+01 1.81926955e+02 28 -1.44769843e+02 1.30128629e+02 1.25541410e+02 29 5.22779546e+01 3.99620422e+01 7.40964512e+01 30 1.65652453e+02 1.56185201e+02 4.35885485e+01 31 1.57266137e+02 3.59132634e+01 1.55814926e+02 32 5.00567682e+01 1.46051050e+02 1.74833057e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14054.897417655528 Forces: 1 -1.23614524e+02 -1.13794895e+02 -1.21106772e+02 2 -3.78465998e+01 -4.96669469e+01 -1.87771922e+02 3 -4.84474836e+01 -1.82789173e+02 -4.22119011e+01 4 -1.84019476e+02 -2.97255126e+01 -4.76592441e+01 5 3.50137466e+01 -1.63898298e+02 -1.36405788e+02 6 1.41221185e+02 -5.00565724e+01 -1.54603210e+02 7 1.44119306e+02 -1.68413826e+02 -5.97316201e+01 8 4.76638092e+01 -6.42685688e+01 -4.96845051e+01 9 -1.32868846e+02 3.64387105e+01 -1.71918942e+02 10 -3.87050770e+01 1.69696131e+02 -1.61938849e+02 11 -7.46565502e+01 2.47345891e+01 -6.20642892e+01 12 -1.62288568e+02 1.49145512e+02 -4.33962686e+01 13 5.57047377e+01 3.84660833e+01 -2.05603210e+02 14 1.32661988e+02 1.28936281e+02 -1.19253637e+02 15 2.03139657e+02 4.50447198e+01 -4.79207138e+01 16 3.73377325e+01 2.07401336e+02 -3.56672093e+01 17 -1.60809580e+02 -1.37132705e+02 3.34141917e+01 18 -5.67811485e+01 -5.76756111e+01 5.28262838e+01 19 -3.33741114e+01 -1.60770963e+02 1.38286319e+02 20 -1.43417060e+02 -3.18228253e+01 1.45259556e+02 21 4.29582435e+01 -1.82921328e+02 6.39362019e+01 22 2.04160835e+02 -3.72716453e+01 5.38912238e+01 23 1.23023009e+02 -9.82173079e+01 1.29523611e+02 24 3.25362362e+01 -4.57306432e+01 1.88988657e+02 25 -1.81692979e+02 4.71011004e+01 4.01881878e+01 26 -4.62883256e+01 1.99082576e+02 4.72079539e+01 27 -5.43494383e+01 2.17309220e+01 1.81384283e+02 28 -1.44279697e+02 1.29643483e+02 1.25006863e+02 29 5.20916727e+01 3.97671894e+01 7.39424971e+01 30 1.65095347e+02 1.55677271e+02 4.34469479e+01 31 1.56788747e+02 3.57096414e+01 1.55346925e+02 32 4.99232110e+01 1.45581275e+02 1.74288378e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8102.600345554108 Forces: 1 -5.12934331e+01 -5.09243911e+01 -5.64020830e+01 2 -2.05300398e+01 -1.50560972e+01 -8.42127227e+01 3 -2.11876822e+01 -7.51668011e+01 -2.02083938e+01 4 -8.44510389e+01 -2.09171549e+01 -1.93700071e+01 5 1.83019456e+01 -6.85243882e+01 -6.09230726e+01 6 6.31050583e+01 -2.02836684e+01 -6.39787934e+01 7 6.20100612e+01 -6.58719021e+01 -1.97721964e+01 8 2.71145554e+01 -2.59360420e+01 -2.64589509e+01 9 -6.96693147e+01 1.76933734e+01 -5.87712952e+01 10 -1.82181603e+01 6.75748815e+01 -6.72707326e+01 11 -2.08804874e+01 2.40787796e+01 -2.53388486e+01 12 -6.52904539e+01 6.44949711e+01 -1.80715026e+01 13 2.12912530e+01 1.91865981e+01 -8.62105003e+01 14 5.58263867e+01 5.06226092e+01 -5.01980181e+01 15 8.07457370e+01 1.98697295e+01 -1.95099212e+01 16 2.26318236e+01 8.40851946e+01 -2.04456639e+01 17 -5.99410987e+01 -6.99094745e+01 1.78876102e+01 18 -2.54954025e+01 -2.15872710e+01 2.80397794e+01 19 -1.82579467e+01 -6.43540703e+01 6.38735185e+01 20 -6.04191926e+01 -2.39862437e+01 6.67576582e+01 21 1.38753172e+01 -7.88764344e+01 1.47504526e+01 22 8.27170157e+01 -2.51361523e+01 1.73246858e+01 23 5.32634094e+01 -5.86265057e+01 6.19665609e+01 24 1.49287915e+01 -1.02506637e+01 7.51786508e+01 25 -8.41994274e+01 2.09120892e+01 2.76275035e+01 26 -2.83662943e+01 8.04978209e+01 1.83314318e+01 27 -1.86528445e+01 1.84349860e+01 7.83810116e+01 28 -4.52213657e+01 5.03093072e+01 5.51325995e+01 29 2.72228482e+01 3.14544666e+01 2.90512511e+01 30 6.33217021e+01 6.48870871e+01 1.82303553e+01 31 6.85136299e+01 1.82042104e+01 6.09528882e+01 32 1.72046478e+01 6.31011563e+01 6.36567452e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6124.678494636784 Forces: 1 -5.10705422e+01 -5.07011551e+01 -5.61469626e+01 2 -2.04520318e+01 -1.49721662e+01 -8.39557607e+01 3 -2.10817562e+01 -7.49672027e+01 -2.01109892e+01 4 -8.42062446e+01 -2.08282408e+01 -1.93027559e+01 5 1.82484352e+01 -6.82932275e+01 -6.06861217e+01 6 6.28473924e+01 -2.01799609e+01 -6.37406994e+01 7 6.17722260e+01 -6.56722634e+01 -1.97002509e+01 8 2.70355915e+01 -2.58714363e+01 -2.63714429e+01 9 -6.94087217e+01 1.76145283e+01 -5.85694094e+01 10 -1.81591978e+01 6.73526491e+01 -6.70534097e+01 11 -2.08273595e+01 2.40132873e+01 -2.52697485e+01 12 -6.50514270e+01 6.42745683e+01 -1.79853246e+01 13 2.12296595e+01 1.91161838e+01 -8.59490558e+01 14 5.55971460e+01 5.04134517e+01 -4.99874005e+01 15 8.04990573e+01 1.98202933e+01 -1.94533504e+01 16 2.25709310e+01 8.38466895e+01 -2.03751111e+01 17 -5.97010294e+01 -6.96667982e+01 1.78121975e+01 18 -2.53966948e+01 -2.15349730e+01 2.79825607e+01 19 -1.82044336e+01 -6.41061522e+01 6.36487595e+01 20 -6.01821327e+01 -2.38834249e+01 6.65438927e+01 21 1.38041940e+01 -7.86407246e+01 1.46469387e+01 22 8.24463837e+01 -2.50332303e+01 1.72428643e+01 23 5.30512891e+01 -5.84178330e+01 6.17418911e+01 24 1.48246312e+01 -1.01786544e+01 7.49625624e+01 25 -8.39349926e+01 2.08483371e+01 2.75248972e+01 26 -2.82696384e+01 8.02598405e+01 1.82593524e+01 27 -1.85683416e+01 1.83369993e+01 7.81593593e+01 28 -4.50086092e+01 5.00655046e+01 5.48708973e+01 29 2.71410961e+01 3.13478663e+01 2.89741450e+01 30 6.30803748e+01 6.46432611e+01 1.81307236e+01 31 6.82508057e+01 1.81488852e+01 6.07387545e+01 32 1.71239397e+01 6.28450979e+01 6.34179970e+01 MIXED STRUCTURE (pbc=False)-- Species = Fe O (Configuration in file "config-F-FeO.xyz") ----------------------------------------------------------------------------------------------------- Energy = 209.72436213598564 Forces: 1 1.27146373e+01 -2.85731143e+01 -3.30895211e+01 2 -4.60755376e+00 1.29749845e+01 -3.31520473e+00 3 -1.64134275e+01 6.58898213e+00 1.66510209e+01 4 4.29211504e+00 2.79237688e+01 2.40445285e+01 5 1.93531215e+01 1.42068836e+01 -9.52192386e+00 6 4.02091199e+00 -4.64703345e+01 -3.85760943e+01 7 1.94810023e+01 3.04162433e+01 1.38853545e+00 8 -5.36173225e+01 -7.90487509e+01 -3.97649732e+01 9 2.19673032e+00 -7.09642484e+00 -3.62955582e+00 10 -3.25702641e+01 -1.66734349e+01 -2.93945703e+01 11 4.16444517e+01 3.01152877e+01 3.53068903e+01 12 2.55945597e+01 2.08455343e+01 7.43137904e+00 13 3.00885625e+01 1.96204593e+01 2.27692472e+01 14 -1.22394554e+00 -5.71128241e+00 4.45127406e+01 15 3.90351551e+01 -2.24681275e+01 -6.76001432e+01 16 -4.03189809e+01 3.33738305e+01 -7.22494067e+01 17 6.62506450e-02 8.44214966e+00 1.83005150e+01 18 2.83280138e+01 1.70648137e+01 3.04307733e+01 19 -1.62740194e+01 -4.11633590e+01 -2.00644619e+01 20 -3.90317915e+01 2.43224768e+01 -1.37935765e+01 21 3.76770511e-01 3.08515745e+01 4.71501277e+01 22 -1.09901836e+01 5.36460841e+01 2.45248064e+01 23 3.60760817e+01 -6.85805322e+01 -1.66740215e+01 24 -4.05815257e+01 -2.96378894e+01 4.78173120e-01 25 2.30504320e+01 -1.07162496e+01 1.10433756e+01 26 -1.00858068e+02 3.30976662e+00 5.05217287e+00 27 4.52019184e+01 -5.88629584e+00 -1.35762565e+01 28 2.55075920e+01 2.76646710e+00 4.08316606e-01 29 -7.06459109e+01 -5.64158085e+01 -1.98422569e+01 30 5.47743203e+01 6.70461999e+01 -1.35336727e+01 31 6.08827711e+01 -2.08913739e+01 3.20874908e+01 32 -4.55524048e+01 3.58174716e+01 7.30455458e+01 MIXED STRUCTURE (pbc=True)-- Species = Fe O (Configuration in file "config-T-FeO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -635.0502501397707 Forces: 1 2.25084657e+01 -4.87195361e+01 2.70117173e+01 2 -1.20324009e+01 -7.59253110e+00 -3.08360410e+01 3 -8.78883542e+00 -1.43711514e+01 4.52717983e+00 4 4.09523675e+01 2.34938303e+01 6.37198887e+01 5 1.91612395e+01 -1.83311882e+00 -3.18558288e+01 6 -1.24976092e+01 4.57406936e+00 3.55747574e+01 7 1.07036155e+01 4.20723937e+00 -1.24912768e+01 8 -5.18846654e+01 -3.70981424e+01 1.10047687e+00 9 -3.46175230e+01 -2.26370403e+01 -1.63288783e+01 10 -6.05210893e+00 -2.56911992e+01 1.73326094e+01 11 2.20489177e+01 1.54524773e+01 1.99592202e+01 12 -1.34228123e+01 1.48667288e+01 2.93751847e+00 13 3.87259745e+01 2.89674360e+00 -1.13503734e+01 14 -1.43259008e+00 -4.42854302e+00 -1.45842710e+01 15 4.62489486e+01 8.26728938e+00 -3.09691894e+01 16 -1.99629732e+01 3.63146766e+01 -4.99368088e+01 17 -9.78690597e+00 -3.56689706e+00 2.31581228e+01 18 1.36778361e+01 -5.35644639e-01 2.27058220e+01 19 1.26580893e+01 -3.31554831e+00 -1.49559767e+01 20 5.32547201e+01 3.06142275e+01 -3.30759263e+01 21 -1.29002733e+00 -1.32083084e+01 3.55601306e+01 22 -1.37608093e+01 2.22636701e+01 2.30260662e+01 23 1.47530915e+01 -3.99980910e+01 -1.72236567e+01 24 -6.02984514e+01 4.92234396e+00 -4.52352582e+00 25 -2.48148869e+01 -6.06323348e+00 1.37873867e+01 26 -4.34891710e+01 1.55999088e+00 -1.66428710e+01 27 1.69863896e+01 2.29906948e+00 -2.48304655e+01 28 -1.48665449e+01 1.27187132e+01 7.48427107e+00 29 -5.30178648e+01 -3.30854838e+01 -1.22722262e+01 30 5.44609384e+01 3.97983710e+01 -2.96859915e+01 31 4.18851459e+01 2.89172846e+01 3.13784873e+00 32 -2.60095600e+01 8.97774367e+00 5.05402910e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.