Enter a model name: === Verification check vc-memory-leak start (2022-11-29 19:27:01) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 Supported species : C H O V random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -83.61533066960149 Forces: 1 3.78136168e+00 4.70337256e+00 5.83696387e+00 2 1.90799501e+00 -1.26756981e+00 5.75417627e+00 3 -2.97134800e-01 5.53193099e+00 -7.88304143e-01 4 4.16305062e+00 -6.92536156e-01 -4.44321833e+00 5 -1.23118041e+00 7.69581633e+00 2.55969212e+00 6 -4.44358524e+00 -1.72267095e+00 4.31454438e+00 7 -2.13505412e+00 1.01370478e+01 6.23548242e+00 8 1.13389711e+00 7.86494040e+00 -1.80989031e-01 9 1.91699127e+00 -4.67666864e-01 7.67645267e+00 10 1.53742439e+00 -8.09431501e-01 9.07631177e+00 11 2.24633531e+00 9.61061880e-01 1.89468668e+00 12 3.53050720e+00 -3.50511504e+00 -3.00441510e+00 13 5.97190489e+00 1.54672010e+00 1.44215370e+01 14 -3.56285934e+00 -5.75587542e+00 2.34442729e+00 15 -1.32032969e+01 1.95629083e+00 -1.76670583e+00 16 -6.02012619e+00 -1.08678144e+01 -3.04028323e+00 17 2.76235641e+00 1.21101308e+00 4.77791204e+00 18 4.62482993e+00 -4.66284406e+00 -3.76032736e+00 19 -1.43530565e+00 3.05722067e+00 -4.01998563e+00 20 -1.15612250e+00 -1.44945018e+00 -1.64254577e+00 21 -1.39749496e+00 3.34029921e+00 8.98936369e-01 22 -1.78772523e+00 -6.80679484e+00 -4.98393795e+00 23 -4.37161597e+00 3.41705225e+00 -5.19591192e+00 24 1.06269652e+00 -3.48521929e+00 -3.18744707e+00 25 5.79608830e+00 -1.39927171e+00 -5.81792854e+00 26 5.74893684e+00 -4.30141534e+00 -8.48101568e+00 27 -1.07350025e+01 1.21097524e+01 6.49489429e-01 28 1.09232020e+01 -1.17426039e+01 1.48516693e+00 29 2.64607956e+00 3.24739998e+00 -1.08362465e+01 30 -1.84245111e+00 -7.20235634e+00 -1.85036406e+00 31 -1.58675206e+01 9.74287425e+00 -1.10413845e+00 32 9.73281846e+00 -1.03841569e+01 -3.82201468e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -83.61533066960149 Forces: 1 3.78136168e+00 4.70337256e+00 5.83696387e+00 2 1.90799501e+00 -1.26756981e+00 5.75417627e+00 3 -2.97134800e-01 5.53193099e+00 -7.88304143e-01 4 4.16305062e+00 -6.92536156e-01 -4.44321833e+00 5 -1.23118041e+00 7.69581633e+00 2.55969212e+00 6 -4.44358524e+00 -1.72267095e+00 4.31454438e+00 7 -2.13505412e+00 1.01370478e+01 6.23548242e+00 8 1.13389711e+00 7.86494040e+00 -1.80989031e-01 9 1.91699127e+00 -4.67666864e-01 7.67645267e+00 10 1.53742439e+00 -8.09431501e-01 9.07631177e+00 11 2.24633531e+00 9.61061880e-01 1.89468668e+00 12 3.53050720e+00 -3.50511504e+00 -3.00441510e+00 13 5.97190489e+00 1.54672010e+00 1.44215370e+01 14 -3.56285934e+00 -5.75587542e+00 2.34442729e+00 15 -1.32032969e+01 1.95629083e+00 -1.76670583e+00 16 -6.02012619e+00 -1.08678144e+01 -3.04028323e+00 17 2.76235641e+00 1.21101308e+00 4.77791204e+00 18 4.62482993e+00 -4.66284406e+00 -3.76032736e+00 19 -1.43530565e+00 3.05722067e+00 -4.01998563e+00 20 -1.15612250e+00 -1.44945018e+00 -1.64254577e+00 21 -1.39749496e+00 3.34029921e+00 8.98936369e-01 22 -1.78772523e+00 -6.80679484e+00 -4.98393795e+00 23 -4.37161597e+00 3.41705225e+00 -5.19591192e+00 24 1.06269652e+00 -3.48521929e+00 -3.18744707e+00 25 5.79608830e+00 -1.39927171e+00 -5.81792854e+00 26 5.74893684e+00 -4.30141534e+00 -8.48101568e+00 27 -1.07350025e+01 1.21097524e+01 6.49489429e-01 28 1.09232020e+01 -1.17426039e+01 1.48516693e+00 29 2.64607956e+00 3.24739998e+00 -1.08362465e+01 30 -1.84245111e+00 -7.20235634e+00 -1.85036406e+00 31 -1.58675206e+01 9.74287425e+00 -1.10413845e+00 32 9.73281846e+00 -1.03841569e+01 -3.82201468e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.414142562742566 Forces: 1 6.79648860e-01 7.72535308e-03 6.67687955e-01 2 1.25112571e-01 1.11234010e+00 2.47187279e+00 3 -6.98604414e-01 -8.06282130e-02 -7.84272471e-01 4 1.63921091e+00 1.18967810e+00 -6.30224623e-01 5 4.26248632e-01 8.75043121e-01 4.38275612e-01 6 -4.96808006e-01 -4.73043358e-01 -5.25873297e-02 7 1.07644381e-01 -9.66332208e-02 -2.41721471e-02 8 -5.94444155e-01 1.80138291e-01 -1.42121505e+00 9 2.26861723e+00 4.91054976e-01 1.01710716e+00 10 8.86644641e-01 -3.20073414e+00 -3.76348005e-01 11 -1.56591096e+00 -1.86296217e+00 -1.99111847e+00 12 6.90198316e-01 -2.29292083e+00 2.51373207e+00 13 -1.96072408e+00 2.17407810e+00 2.73467647e-01 14 -1.44885056e+00 1.64804770e-01 1.46933194e+00 15 -6.18117643e-01 -2.75759451e-01 2.10433889e-01 16 1.14646766e+00 -2.49305210e-01 -1.60296424e+00 17 1.44049947e+00 -1.43444668e-01 1.69488951e+00 18 -1.41559079e+00 8.36860883e-01 2.88955544e+00 19 -1.61986793e+00 4.03710761e-01 -1.32257726e+00 20 1.65563825e+00 4.49058497e-01 -1.98649063e+00 21 1.25392563e-04 -1.33317412e-02 -1.77745171e-02 22 -7.10015748e-01 5.45563443e-01 1.31489191e+00 23 5.76528858e-02 -1.09291560e-01 5.65538274e-02 24 1.52953272e+00 7.93015126e-01 -6.55137361e-01 25 -4.84942455e-02 3.32346274e+00 -1.59407887e+00 26 -1.62306959e+00 -1.28049225e+00 4.18607312e-01 27 -5.47423212e-01 -1.32563724e+00 -1.10556019e+00 28 1.29075414e+00 -9.76601712e-02 -1.18193062e+00 29 3.25633277e-02 7.06204426e-02 -2.24734702e-01 30 -1.18382711e+00 1.17908638e-02 9.18571092e-01 31 -7.13383411e-01 -1.25080261e+00 -5.47568781e-01 32 1.26857249e+00 1.23701276e-01 -8.36222883e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.414142562742566 Forces: 1 6.79648860e-01 7.72535308e-03 6.67687955e-01 2 1.25112571e-01 1.11234010e+00 2.47187279e+00 3 -6.98604414e-01 -8.06282130e-02 -7.84272471e-01 4 1.63921091e+00 1.18967810e+00 -6.30224623e-01 5 4.26248632e-01 8.75043121e-01 4.38275612e-01 6 -4.96808006e-01 -4.73043358e-01 -5.25873297e-02 7 1.07644381e-01 -9.66332208e-02 -2.41721471e-02 8 -5.94444155e-01 1.80138291e-01 -1.42121505e+00 9 2.26861723e+00 4.91054976e-01 1.01710716e+00 10 8.86644641e-01 -3.20073414e+00 -3.76348005e-01 11 -1.56591096e+00 -1.86296217e+00 -1.99111847e+00 12 6.90198316e-01 -2.29292083e+00 2.51373207e+00 13 -1.96072408e+00 2.17407810e+00 2.73467647e-01 14 -1.44885056e+00 1.64804770e-01 1.46933194e+00 15 -6.18117643e-01 -2.75759451e-01 2.10433889e-01 16 1.14646766e+00 -2.49305210e-01 -1.60296424e+00 17 1.44049947e+00 -1.43444668e-01 1.69488951e+00 18 -1.41559079e+00 8.36860883e-01 2.88955544e+00 19 -1.61986793e+00 4.03710761e-01 -1.32257726e+00 20 1.65563825e+00 4.49058497e-01 -1.98649063e+00 21 1.25392563e-04 -1.33317412e-02 -1.77745171e-02 22 -7.10015748e-01 5.45563443e-01 1.31489191e+00 23 5.76528858e-02 -1.09291560e-01 5.65538274e-02 24 1.52953272e+00 7.93015126e-01 -6.55137361e-01 25 -4.84942455e-02 3.32346274e+00 -1.59407887e+00 26 -1.62306959e+00 -1.28049225e+00 4.18607312e-01 27 -5.47423212e-01 -1.32563724e+00 -1.10556019e+00 28 1.29075414e+00 -9.76601712e-02 -1.18193062e+00 29 3.25633277e-02 7.06204426e-02 -2.24734702e-01 30 -1.18382711e+00 1.17908638e-02 9.18571092e-01 31 -7.13383411e-01 -1.25080261e+00 -5.47568781e-01 32 1.26857249e+00 1.23701276e-01 -8.36222883e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.424085267780379 Forces: 1 -1.16541485e+00 -1.39153699e+00 -1.80853472e+00 2 5.75887303e+00 -1.92301518e+00 6.35242594e+00 3 8.04042534e+00 -1.63728315e+00 1.01650361e+01 4 -3.69422869e+00 7.45920706e+00 4.01341201e+00 5 1.14587166e-01 -2.31702190e+00 -1.72823827e+00 6 1.03743308e+00 -3.95965284e-01 1.13047077e+00 7 5.08293255e+00 1.25812046e+01 1.35861487e+01 8 -7.51361428e+00 -1.86913712e+00 -8.13839275e+00 9 -1.42557237e+00 1.41280442e+00 -3.19548885e-01 10 2.82244129e-01 1.40235552e+00 -1.10126943e+00 11 -3.04581388e+00 -6.84907754e-01 4.58381439e-01 12 -3.88866382e+00 1.27755712e+00 -2.08586427e+00 13 -6.19839152e-01 9.49472726e+00 1.13416272e+00 14 1.72646565e+00 -3.70140353e+00 3.52479856e+00 15 4.95251559e+00 5.61379471e+00 -5.21828808e+00 16 2.78556677e-01 -2.36469858e+00 -9.15727499e+00 17 -1.29431681e+00 -1.01853206e+00 1.60887323e+00 18 1.56429914e+00 -4.40268470e+00 1.34646534e+00 19 6.18666622e+00 -2.06790159e+00 -6.78216704e+00 20 -1.08803633e+00 -5.94027858e-01 -3.47607370e-01 21 -1.25673874e+01 -2.67644179e+00 2.17151913e+00 22 -7.76733203e-01 -1.31077973e+01 -1.37669474e+01 23 2.41491541e-01 -1.62665736e-01 2.99045964e-01 24 -3.44121830e-01 -7.57332206e-01 1.30284641e+00 25 -6.14008482e-01 -1.93869854e+00 -7.76356940e+00 26 -1.92888970e+00 3.24038244e+00 3.96265920e+00 27 5.70555499e-01 1.29588860e-01 1.14330808e+00 28 -6.42637854e-01 4.36537564e-01 4.46511284e-01 29 7.68368939e-01 -2.94817970e+00 2.20485196e+00 30 -2.54493062e-01 3.40288609e-01 1.29466749e+00 31 3.43549089e+00 1.17461838e+00 1.90013048e+00 32 8.22866279e-01 1.39616440e+00 1.71987772e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.424085267780379 Forces: 1 -1.16541485e+00 -1.39153699e+00 -1.80853472e+00 2 5.75887303e+00 -1.92301518e+00 6.35242594e+00 3 8.04042534e+00 -1.63728315e+00 1.01650361e+01 4 -3.69422869e+00 7.45920706e+00 4.01341201e+00 5 1.14587166e-01 -2.31702190e+00 -1.72823827e+00 6 1.03743308e+00 -3.95965284e-01 1.13047077e+00 7 5.08293255e+00 1.25812046e+01 1.35861487e+01 8 -7.51361428e+00 -1.86913712e+00 -8.13839275e+00 9 -1.42557237e+00 1.41280442e+00 -3.19548885e-01 10 2.82244129e-01 1.40235552e+00 -1.10126943e+00 11 -3.04581388e+00 -6.84907754e-01 4.58381439e-01 12 -3.88866382e+00 1.27755712e+00 -2.08586427e+00 13 -6.19839152e-01 9.49472726e+00 1.13416272e+00 14 1.72646565e+00 -3.70140353e+00 3.52479856e+00 15 4.95251559e+00 5.61379471e+00 -5.21828808e+00 16 2.78556677e-01 -2.36469858e+00 -9.15727499e+00 17 -1.29431681e+00 -1.01853206e+00 1.60887323e+00 18 1.56429914e+00 -4.40268470e+00 1.34646534e+00 19 6.18666622e+00 -2.06790159e+00 -6.78216704e+00 20 -1.08803633e+00 -5.94027858e-01 -3.47607370e-01 21 -1.25673874e+01 -2.67644179e+00 2.17151913e+00 22 -7.76733203e-01 -1.31077973e+01 -1.37669474e+01 23 2.41491541e-01 -1.62665736e-01 2.99045964e-01 24 -3.44121830e-01 -7.57332206e-01 1.30284641e+00 25 -6.14008482e-01 -1.93869854e+00 -7.76356940e+00 26 -1.92888970e+00 3.24038244e+00 3.96265920e+00 27 5.70555499e-01 1.29588860e-01 1.14330808e+00 28 -6.42637854e-01 4.36537564e-01 4.46511284e-01 29 7.68368939e-01 -2.94817970e+00 2.20485196e+00 30 -2.54493062e-01 3.40288609e-01 1.29466749e+00 31 3.43549089e+00 1.17461838e+00 1.90013048e+00 32 8.22866279e-01 1.39616440e+00 1.71987772e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = V (Configuration in file "config-F-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 75.83928090733367 Forces: 1 -4.99287703e+00 -6.14384344e+00 -5.62729804e+00 2 1.80453378e+01 -1.37495863e+01 -2.00744556e+01 3 6.77399421e+00 -9.80961305e+00 -3.72411826e+00 4 -2.49786824e+01 -7.28510652e+00 2.56402991e+01 5 -1.39656887e+01 -1.75273983e+01 -8.38966513e+00 6 2.56298218e+01 1.18638952e+01 -1.69486299e+01 7 1.22628882e+01 -1.44531385e+01 5.23869185e+00 8 -1.01883001e+01 -1.17300848e+01 1.82685428e+01 9 -1.59700372e+01 1.44678915e+01 -2.13497233e+01 10 4.56418966e-01 2.94824923e+01 -2.98559408e+01 11 -1.16714138e+01 -1.91464755e+01 3.04450143e+01 12 -8.43934752e+00 8.31133714e+00 2.16573628e+00 13 4.64250260e+00 1.04982111e+01 -2.83276083e+01 14 3.41445508e+00 4.36664270e+00 -6.91810770e+00 15 3.28417867e+01 -2.16736208e+01 -2.08062112e+01 16 -5.80731910e+00 4.36340797e+01 -1.96181614e+01 17 -9.09168644e+00 -1.21365307e+00 2.30738200e+00 18 -4.43644945e+01 9.69019933e+00 -3.16626566e+01 19 -3.53714638e+00 -9.44079805e+00 1.12240867e+01 20 -5.57095138e+00 -6.95652152e+00 5.11037249e+00 21 2.47781092e+00 -2.63387303e+01 -1.18862046e+01 22 1.87644978e+01 5.29848838e+00 2.96348489e+00 23 7.17913475e+00 -3.07438912e+00 7.97410181e+00 24 2.66328727e+01 1.33825484e+01 4.58089367e+01 25 -6.77917935e+00 -1.68140618e+01 -2.06598241e+01 26 -2.38527816e+01 2.00935758e+01 -2.05703100e+01 27 7.89616160e+00 -8.71326448e+00 1.19143004e+01 28 -1.01069033e+01 2.44206753e+01 1.65937153e+01 29 -1.45633082e+01 -3.09868945e+01 2.21964373e+01 30 2.04204079e+01 2.59519963e+01 1.59948389e+01 31 6.30174815e+00 -3.71489064e+00 1.08201049e+01 32 2.01402777e+01 7.31003741e+00 3.17528691e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = V (Configuration in file "config-T-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 75.83928090733367 Forces: 1 -4.99287703e+00 -6.14384344e+00 -5.62729804e+00 2 1.80453378e+01 -1.37495863e+01 -2.00744556e+01 3 6.77399421e+00 -9.80961305e+00 -3.72411826e+00 4 -2.49786824e+01 -7.28510652e+00 2.56402991e+01 5 -1.39656887e+01 -1.75273983e+01 -8.38966513e+00 6 2.56298218e+01 1.18638952e+01 -1.69486299e+01 7 1.22628882e+01 -1.44531385e+01 5.23869185e+00 8 -1.01883001e+01 -1.17300848e+01 1.82685428e+01 9 -1.59700372e+01 1.44678915e+01 -2.13497233e+01 10 4.56418966e-01 2.94824923e+01 -2.98559408e+01 11 -1.16714138e+01 -1.91464755e+01 3.04450143e+01 12 -8.43934752e+00 8.31133714e+00 2.16573628e+00 13 4.64250260e+00 1.04982111e+01 -2.83276083e+01 14 3.41445508e+00 4.36664270e+00 -6.91810770e+00 15 3.28417867e+01 -2.16736208e+01 -2.08062112e+01 16 -5.80731910e+00 4.36340797e+01 -1.96181614e+01 17 -9.09168644e+00 -1.21365307e+00 2.30738200e+00 18 -4.43644945e+01 9.69019933e+00 -3.16626566e+01 19 -3.53714638e+00 -9.44079805e+00 1.12240867e+01 20 -5.57095138e+00 -6.95652152e+00 5.11037249e+00 21 2.47781092e+00 -2.63387303e+01 -1.18862046e+01 22 1.87644978e+01 5.29848838e+00 2.96348489e+00 23 7.17913475e+00 -3.07438912e+00 7.97410181e+00 24 2.66328727e+01 1.33825484e+01 4.58089367e+01 25 -6.77917935e+00 -1.68140618e+01 -2.06598241e+01 26 -2.38527816e+01 2.00935758e+01 -2.05703100e+01 27 7.89616160e+00 -8.71326448e+00 1.19143004e+01 28 -1.01069033e+01 2.44206753e+01 1.65937153e+01 29 -1.45633082e+01 -3.09868945e+01 2.21964373e+01 30 2.04204079e+01 2.59519963e+01 1.59948389e+01 31 6.30174815e+00 -3.71489064e+00 1.08201049e+01 32 2.01402777e+01 7.31003741e+00 3.17528691e+01 MIXED STRUCTURE (pbc=False)-- Species = C H O V (Configuration in file "config-F-CHOV.xyz") ----------------------------------------------------------------------------------------------------- Energy = -78.1359895766611 Forces: 1 -2.31239156e+00 -3.28611759e+00 -3.70503726e+00 2 1.77664995e+01 7.11998556e+00 -2.93936866e+01 3 1.92779181e+01 -2.10419301e+01 8.95272260e+00 4 -3.94398835e+01 6.27047731e+00 9.51915460e+00 5 -4.20802798e+00 1.22493231e+00 2.88805502e+00 6 -1.04053238e+00 2.68034953e+00 -3.45482919e+00 7 4.27645564e+00 -4.89433807e+00 2.78026600e+00 8 4.86967298e+00 1.22521091e+01 -1.53739682e+00 9 4.90357748e+00 2.38009925e+00 6.77406720e+00 10 -3.17353821e+00 3.76901727e-01 4.36970047e+00 11 1.24495407e+01 1.58091792e+01 8.21705750e+00 12 2.19798429e+00 -8.09013242e+00 -7.09075134e+00 13 -5.20299088e+00 -1.34190867e+00 3.62152327e+00 14 -1.44871404e+00 3.79960780e-01 2.20576507e+00 15 -2.45564850e+00 1.10251674e+00 3.09268317e+00 16 8.72939642e-01 -5.47837619e+00 -8.05592216e+00 17 9.80089239e-01 1.74195700e+00 1.28281785e+01 18 -1.61303142e+00 -6.47756934e+00 -7.52588450e+00 19 -4.73851643e+00 8.19765769e-01 -3.97863802e+00 20 1.20542444e+00 -3.06726176e+00 -1.01367105e+00 21 1.79842275e-01 9.62490260e+00 4.41150389e+00 22 -5.09218880e+00 -3.59533332e+00 1.38946848e+01 23 -1.36047993e+00 1.72337908e+00 -4.46282131e+00 24 5.24392576e+00 -5.63366770e+00 -7.59256449e+00 25 -5.15226028e+00 3.60815031e+00 6.70140209e-01 26 -2.12303968e+00 -2.53636704e+00 6.75611228e+00 27 2.38952285e+00 8.07663899e+00 -4.01572029e+00 28 5.93265060e+00 -3.58948552e-01 -5.43600814e+00 29 -5.50639814e+00 -1.09622487e+00 -4.71205334e+00 30 2.32503711e+00 -3.04215290e+00 5.26538034e+00 31 1.54245500e+00 -2.05449363e+00 -3.44159919e+00 32 -1.54589389e+00 -3.19648306e+00 -8.30411272e-01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed. === Verification check vc-memory-leak end (2022-11-29 19:29:30) ===