!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 Supported species : Mo S random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -31.150514831479274 Forces: 1 -1.12460507e+01 -1.07178014e+01 -1.75740942e+01 2 -1.31923075e+01 4.23301870e+01 -1.00257555e+01 3 7.48927499e-01 -1.34596822e+01 2.38027942e+01 4 -1.09403020e+01 1.01063384e+01 1.26430805e+01 5 3.18748801e+01 -3.40998456e+01 -1.08468234e+01 6 2.92566821e+00 5.41825746e+00 -6.21129109e+00 7 4.39421039e+00 -4.52468876e+01 -4.78662847e+01 8 -3.05397044e+01 -1.30124966e+01 -1.22274437e+01 9 -1.15309196e+01 -1.40105216e+01 -2.70816767e+01 10 -5.35432119e+00 2.02134216e+01 -2.43857028e+01 11 2.36116877e+01 -1.87453300e+01 9.22472873e+00 12 -1.58969549e+01 2.10249411e+01 1.05769907e+01 13 -2.52447105e+01 -2.90864219e+01 -5.49965924e+01 14 1.03825961e+01 1.34030692e+01 -8.80487497e+00 15 5.24693985e+01 -1.63939358e+01 1.66378826e+01 16 -3.00116571e-01 3.53388163e+01 2.41859177e+01 17 -1.55031453e+01 -9.27649673e+00 -1.26482658e+01 18 9.74925568e+00 1.69349626e+01 -6.65107099e+00 19 1.43410616e+01 -1.35394054e+01 1.21789344e+01 20 -6.75511275e+00 1.47150083e+01 9.85094321e+00 21 -2.49245989e+01 -1.59871845e+01 6.67741234e+00 22 3.48808251e+01 4.17729675e+01 3.55408214e+01 23 1.31701754e+01 -7.12805076e+00 1.16644006e+01 24 -1.40165125e+01 8.41449510e+00 4.43705889e+00 25 -2.13045347e+01 -1.52149480e+01 7.53603374e-01 26 -5.45740716e+00 2.71208326e+01 -1.87369521e+01 27 3.06693160e+01 -5.94514588e+01 1.84090529e+01 28 -4.55636847e+01 4.11496365e+01 9.07871763e+00 29 -1.83498421e+01 -9.59952492e+00 1.37254639e+01 30 1.08877601e+01 1.91368339e+01 5.56237001e+00 31 2.30634310e+01 -1.14212809e+01 1.33180508e+01 32 1.29510322e+01 1.93115053e+01 1.97886045e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -31.150514831479274 Forces: 1 -1.12460507e+01 -1.07178014e+01 -1.75740942e+01 2 -1.31923075e+01 4.23301870e+01 -1.00257555e+01 3 7.48927499e-01 -1.34596822e+01 2.38027942e+01 4 -1.09403020e+01 1.01063384e+01 1.26430805e+01 5 3.18748801e+01 -3.40998456e+01 -1.08468234e+01 6 2.92566821e+00 5.41825746e+00 -6.21129109e+00 7 4.39421039e+00 -4.52468876e+01 -4.78662847e+01 8 -3.05397044e+01 -1.30124966e+01 -1.22274437e+01 9 -1.15309196e+01 -1.40105216e+01 -2.70816767e+01 10 -5.35432119e+00 2.02134216e+01 -2.43857028e+01 11 2.36116877e+01 -1.87453300e+01 9.22472873e+00 12 -1.58969549e+01 2.10249411e+01 1.05769907e+01 13 -2.52447105e+01 -2.90864219e+01 -5.49965924e+01 14 1.03825961e+01 1.34030692e+01 -8.80487497e+00 15 5.24693985e+01 -1.63939358e+01 1.66378826e+01 16 -3.00116571e-01 3.53388163e+01 2.41859177e+01 17 -1.55031453e+01 -9.27649673e+00 -1.26482658e+01 18 9.74925568e+00 1.69349626e+01 -6.65107099e+00 19 1.43410616e+01 -1.35394054e+01 1.21789344e+01 20 -6.75511275e+00 1.47150083e+01 9.85094321e+00 21 -2.49245989e+01 -1.59871845e+01 6.67741234e+00 22 3.48808251e+01 4.17729675e+01 3.55408214e+01 23 1.31701754e+01 -7.12805076e+00 1.16644006e+01 24 -1.40165125e+01 8.41449510e+00 4.43705889e+00 25 -2.13045347e+01 -1.52149480e+01 7.53603374e-01 26 -5.45740716e+00 2.71208326e+01 -1.87369521e+01 27 3.06693160e+01 -5.94514588e+01 1.84090529e+01 28 -4.55636847e+01 4.11496365e+01 9.07871763e+00 29 -1.83498421e+01 -9.59952492e+00 1.37254639e+01 30 1.08877601e+01 1.91368339e+01 5.56237001e+00 31 2.30634310e+01 -1.14212809e+01 1.33180508e+01 32 1.29510322e+01 1.93115053e+01 1.97886045e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 270.4109753769352 Forces: 1 -7.35374435e+00 -1.49013226e+01 -1.24092539e+01 2 -4.79936731e+00 -5.02563720e-01 -1.34027462e+01 3 -3.15273549e+00 -1.26102837e+01 2.12092027e-01 4 -7.63053055e+00 8.80940562e+00 7.39356226e+00 5 1.99997263e+00 -8.61536192e+00 -8.75835934e+00 6 8.77009664e+00 -5.75439888e-01 -7.01501002e+00 7 6.79008032e+00 -7.79585401e+00 -1.43978732e+00 8 7.13604072e+00 -4.41182448e+00 1.02282888e-01 9 -6.88018399e+00 -3.23753634e+00 -9.60820394e+00 10 1.65506279e+00 7.51461019e+00 -7.08379184e+00 11 -5.10904600e+00 4.80479015e+00 -4.73805804e+00 12 -8.89473993e+00 9.51444163e+00 -1.79083852e+00 13 1.02165109e+00 3.71269468e+00 -1.50593021e+01 14 6.97621884e+00 5.56127237e+00 -8.09965611e+00 15 1.24937326e+01 -3.94042256e+00 8.40370990e-01 16 -2.16049327e+00 1.49461401e+01 -1.59363809e+00 17 -6.37639642e+00 -5.37372980e+00 1.32204271e+00 18 -7.26035970e+00 -5.04759772e+00 2.57982009e+00 19 -1.81004871e+00 -9.50714814e+00 7.48199288e+00 20 -9.40603021e+00 -1.39630851e+00 7.35285106e+00 21 1.26934249e+00 -9.88670613e+00 2.75621246e+00 22 1.18337752e+01 6.79136369e-01 -4.50180644e-01 23 4.88180762e+00 -6.11459537e+00 5.37351859e+00 24 2.33469251e+00 -7.80363790e+00 1.09140020e+01 25 -1.60518833e+01 -2.81719368e+00 5.95095827e+00 26 4.18141684e+00 1.43391110e+01 2.69277075e+00 27 -5.79429320e+00 4.28579533e+00 1.15038932e+01 28 -3.49994510e+00 5.19516601e+00 5.16064659e+00 29 3.71828495e+00 3.81182468e+00 -8.80690396e-01 30 9.00662983e+00 7.39017543e+00 3.57106854e+00 31 1.12321996e+01 3.06451940e+00 9.51215726e+00 32 8.78792839e-01 1.09084435e+01 7.60927391e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = S (Configuration in file "config-T-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 270.4109753769352 Forces: 1 -7.35374435e+00 -1.49013226e+01 -1.24092539e+01 2 -4.79936731e+00 -5.02563720e-01 -1.34027462e+01 3 -3.15273549e+00 -1.26102837e+01 2.12092027e-01 4 -7.63053055e+00 8.80940562e+00 7.39356226e+00 5 1.99997263e+00 -8.61536192e+00 -8.75835934e+00 6 8.77009664e+00 -5.75439888e-01 -7.01501002e+00 7 6.79008032e+00 -7.79585401e+00 -1.43978732e+00 8 7.13604072e+00 -4.41182448e+00 1.02282888e-01 9 -6.88018399e+00 -3.23753634e+00 -9.60820394e+00 10 1.65506279e+00 7.51461019e+00 -7.08379184e+00 11 -5.10904600e+00 4.80479015e+00 -4.73805804e+00 12 -8.89473993e+00 9.51444163e+00 -1.79083852e+00 13 1.02165109e+00 3.71269468e+00 -1.50593021e+01 14 6.97621884e+00 5.56127237e+00 -8.09965611e+00 15 1.24937326e+01 -3.94042256e+00 8.40370990e-01 16 -2.16049327e+00 1.49461401e+01 -1.59363809e+00 17 -6.37639642e+00 -5.37372980e+00 1.32204271e+00 18 -7.26035970e+00 -5.04759772e+00 2.57982009e+00 19 -1.81004871e+00 -9.50714814e+00 7.48199288e+00 20 -9.40603021e+00 -1.39630851e+00 7.35285106e+00 21 1.26934249e+00 -9.88670613e+00 2.75621246e+00 22 1.18337752e+01 6.79136369e-01 -4.50180644e-01 23 4.88180762e+00 -6.11459537e+00 5.37351859e+00 24 2.33469251e+00 -7.80363790e+00 1.09140020e+01 25 -1.60518833e+01 -2.81719368e+00 5.95095827e+00 26 4.18141684e+00 1.43391110e+01 2.69277075e+00 27 -5.79429320e+00 4.28579533e+00 1.15038932e+01 28 -3.49994510e+00 5.19516601e+00 5.16064659e+00 29 3.71828495e+00 3.81182468e+00 -8.80690396e-01 30 9.00662983e+00 7.39017543e+00 3.57106854e+00 31 1.12321996e+01 3.06451940e+00 9.51215726e+00 32 8.78792839e-01 1.09084435e+01 7.60927391e+00 MIXED STRUCTURE (pbc=False)-- Species = Mo S (Configuration in file "config-F-MoS.xyz") ----------------------------------------------------------------------------------------------------- Energy = 238.12267164514097 Forces: 1 -9.70769558e+00 -1.65334797e+01 -2.05032894e+01 2 5.69675648e+01 -1.82029779e+01 -8.78209058e+01 3 3.38539719e+01 -7.13145445e+01 -4.08459469e+01 4 -1.01293642e+02 2.25002102e+01 3.90757731e+01 5 6.14915327e-01 -1.07093558e+01 -1.67994145e+01 6 1.89614642e+01 1.20481071e+00 -1.54330462e+01 7 1.93842530e+01 -1.99534231e+01 8.25091881e+00 8 7.02580751e+01 1.15725334e+00 -6.52048260e+01 9 -4.44815055e+01 3.40739064e+01 -1.99159761e+01 10 -5.80935923e+00 6.14693447e+00 -8.51829655e+00 11 6.41105543e-02 2.11036396e+01 -7.15324721e+00 12 -1.31958162e+01 1.29004730e+01 -2.18384051e+00 13 -4.74353033e-01 9.44629671e+00 -1.61538413e+01 14 1.47190203e+01 1.13641316e+01 -8.01453323e+00 15 2.40805303e+01 -2.78463511e+01 -2.78865116e+01 16 5.46450903e+00 2.38423446e+01 -1.62144345e+00 17 -6.37251372e+01 -3.58515416e+01 3.06673453e+01 18 -4.21833622e+01 3.13195349e+01 8.20377123e+01 19 -1.74107174e-01 -2.86554599e+01 3.75802696e+01 20 -4.22939538e+01 -4.68812497e+01 3.41662429e+01 21 1.38885138e+01 -6.63240277e+01 -1.53996814e+01 22 1.12158075e+02 1.24218225e+01 -7.68351105e+01 23 3.00326067e+01 -2.45535195e+01 7.30978569e+00 24 -9.81350242e+01 3.37748338e+01 1.23971547e+02 25 -3.62264133e+01 2.78706398e+01 -2.77022428e+01 26 -7.80488471e+00 2.64629883e+01 1.77295909e+01 27 3.68450918e+01 2.96419071e+01 2.51954945e+01 28 -7.15453208e+00 9.36393881e+00 9.06800961e+00 29 2.79799094e+01 1.26577606e+01 -3.28429506e-01 30 -1.50021025e+00 4.39216236e+01 8.91095470e+00 31 1.18972935e+01 -1.21415258e+01 1.86383770e+01 32 -3.00990914e+00 7.79240609e+00 1.57185618e+01 MIXED STRUCTURE (pbc=True)-- Species = Mo S (Configuration in file "config-T-MoS.xyz") ----------------------------------------------------------------------------------------------------- Energy = 502.27551471149576 Forces: 1 -1.86100479e+01 -2.30518940e+01 -3.58554828e+00 2 6.94414676e+01 -1.50559639e+01 -5.79732362e+01 3 3.59449483e+01 -4.81331442e+01 -3.40534049e+01 4 -9.74334790e+01 2.32084201e+01 3.90926942e+01 5 6.78565394e+00 4.51849817e-01 -1.85995955e+01 6 1.05530193e+01 -7.70886273e+00 4.24909749e-01 7 1.57126622e+01 -7.56266773e+00 4.62990428e+00 8 6.63297984e+01 4.91485565e+00 -5.97140801e+01 9 -4.15070643e+01 2.95778919e+01 -4.76013109e+00 10 -1.40346390e+01 -3.65853905e+00 1.06521219e+00 11 -3.37381467e+00 2.11788323e+01 -9.70207469e-01 12 -1.94283938e+01 -1.62239332e-01 -1.27580475e+01 13 2.10298105e+01 1.78120454e-01 2.61102534e+00 14 1.29918001e+01 -3.85130037e+00 -1.55057321e+01 15 5.74682055e+00 -2.83131209e+01 -2.52823328e+01 16 1.44212557e+01 3.83446541e+00 -3.01911224e-01 17 -6.30623887e+01 -2.52719800e+01 4.46387146e+01 18 -4.02928508e+01 3.08901245e+01 8.75659702e+01 19 -3.28639469e+00 -1.19801552e+01 2.51336844e+01 20 -4.46468514e+01 -4.36705072e+01 1.05971114e+01 21 2.03645590e+01 -4.61167978e+01 -9.35732837e+00 22 9.06892539e+01 2.71538965e+01 -8.65174467e+01 23 2.52082440e+01 -3.28853405e+01 1.81277838e+01 24 -9.54138817e+01 2.40285554e+01 1.10120702e+02 25 -1.50844147e+00 2.81221569e+01 -4.37493457e+01 26 -1.40548019e+01 1.61694437e+01 2.80043627e+01 27 2.59359784e+01 3.83697439e+01 -1.34753154e+01 28 1.73536832e+01 2.87064027e+01 5.88204240e+00 29 2.96295659e+01 8.63887064e+00 -8.33934599e+00 30 8.72094272e+00 3.01636781e+01 1.12118546e+01 31 -3.77332871e+01 -1.53177824e+01 9.44426943e+00 32 1.75268725e+01 -2.84701287e+00 -3.60723188e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.