Enter a model name: === Verification check vc-memory-leak start (2022-11-29 19:08:25) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 Supported species : As Ga random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = As (Configuration in file "config-F-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.49768266368105 Forces: 1 -5.94737692e+00 -2.11323467e+01 -2.35731322e+01 2 -8.35915283e+00 7.05591138e+00 -1.81285993e+01 3 6.26041712e+00 -1.74446348e+01 -5.06631874e+00 4 -1.49864012e+01 2.30366752e+01 1.22013212e+01 5 6.86006456e+00 -2.29387753e+01 -8.23364147e+00 6 9.61025724e+00 2.95975690e+00 -1.42658098e+01 7 1.50531216e+01 -4.07139136e+01 -2.75419936e+01 8 -2.88726616e+01 -2.52477119e+01 -2.49665491e+00 9 -2.08260783e+01 -3.48548114e+00 -2.00382267e+01 10 -1.11742102e+01 3.21041737e+01 -2.92822977e+01 11 -1.51640994e+01 -2.08778965e+01 1.72062717e+01 12 -1.39604780e+01 1.56052657e+01 -3.84277070e+00 13 1.36292241e+00 -1.01237313e+01 -5.66430174e+01 14 1.19401919e+01 1.20474174e+01 -8.74895821e+00 15 5.76016337e+01 3.15610645e+00 2.17674347e+00 16 8.45961152e+00 4.23274055e+01 1.48682313e+01 17 -2.23575340e+01 -1.55896772e+01 1.42992779e+00 18 7.40421405e+00 1.45894124e+01 -3.81064255e+00 19 4.20532853e+00 -1.91240598e+01 1.60994634e+01 20 -1.31740312e+01 5.44478408e+00 1.33247785e+01 21 -1.35808569e+01 -1.89026317e+01 1.07578413e+01 22 3.29126610e+01 2.24976949e+01 2.95745671e+01 23 6.67680933e+00 -3.72688081e+00 8.11239281e+00 24 3.94696373e+00 1.65344886e+00 1.23030759e+01 25 -2.25756748e+01 -1.52274864e+01 -1.00484234e+01 26 -6.74264661e+00 3.14890895e+01 -9.79273595e+00 27 1.58930233e+01 -3.66824436e+01 2.81513252e+01 28 -3.44258593e+01 3.28590517e+01 1.40523623e+01 29 -8.55777159e+00 -9.79004710e+00 1.45675561e+01 30 1.68293408e+01 1.82873443e+01 7.03205678e+00 31 2.25092970e+01 -5.80851798e+00 1.59813497e+01 32 1.31789750e+01 2.17026980e+01 2.36739584e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = As (Configuration in file "config-T-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.49768266368105 Forces: 1 -5.94737692e+00 -2.11323467e+01 -2.35731322e+01 2 -8.35915283e+00 7.05591138e+00 -1.81285993e+01 3 6.26041712e+00 -1.74446348e+01 -5.06631874e+00 4 -1.49864012e+01 2.30366752e+01 1.22013212e+01 5 6.86006456e+00 -2.29387753e+01 -8.23364147e+00 6 9.61025724e+00 2.95975690e+00 -1.42658098e+01 7 1.50531216e+01 -4.07139136e+01 -2.75419936e+01 8 -2.88726616e+01 -2.52477119e+01 -2.49665491e+00 9 -2.08260783e+01 -3.48548114e+00 -2.00382267e+01 10 -1.11742102e+01 3.21041737e+01 -2.92822977e+01 11 -1.51640994e+01 -2.08778965e+01 1.72062717e+01 12 -1.39604780e+01 1.56052657e+01 -3.84277070e+00 13 1.36292241e+00 -1.01237313e+01 -5.66430174e+01 14 1.19401919e+01 1.20474174e+01 -8.74895821e+00 15 5.76016337e+01 3.15610645e+00 2.17674347e+00 16 8.45961152e+00 4.23274055e+01 1.48682313e+01 17 -2.23575340e+01 -1.55896772e+01 1.42992779e+00 18 7.40421405e+00 1.45894124e+01 -3.81064255e+00 19 4.20532853e+00 -1.91240598e+01 1.60994634e+01 20 -1.31740312e+01 5.44478408e+00 1.33247785e+01 21 -1.35808569e+01 -1.89026317e+01 1.07578413e+01 22 3.29126610e+01 2.24976949e+01 2.95745671e+01 23 6.67680933e+00 -3.72688081e+00 8.11239281e+00 24 3.94696373e+00 1.65344886e+00 1.23030759e+01 25 -2.25756748e+01 -1.52274864e+01 -1.00484234e+01 26 -6.74264661e+00 3.14890895e+01 -9.79273595e+00 27 1.58930233e+01 -3.66824436e+01 2.81513252e+01 28 -3.44258593e+01 3.28590517e+01 1.40523623e+01 29 -8.55777159e+00 -9.79004710e+00 1.45675561e+01 30 1.68293408e+01 1.82873443e+01 7.03205678e+00 31 2.25092970e+01 -5.80851798e+00 1.59813497e+01 32 1.31789750e+01 2.17026980e+01 2.36739584e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41.05521177012731 Forces: 1 -5.85770852e+00 -5.07918440e+00 -4.35813643e+00 2 -5.93544878e+00 -7.57009353e+00 -2.60707969e+01 3 -1.72768591e+00 -1.00706315e+01 2.93359260e+00 4 -1.53532633e+01 -3.18195794e+00 3.94907426e+00 5 3.35840446e+00 -1.11389998e+01 -9.05788312e+00 6 7.39493601e+00 -3.71257976e+00 -8.21694722e+00 7 6.00358581e+00 -3.29174111e+00 4.98656893e-01 8 1.00644779e+01 -5.76271292e+00 8.16815148e+00 9 -6.95529495e+00 3.71646335e+00 -6.91244884e+00 10 -9.14745576e+00 1.68100622e+01 -5.04356195e+00 11 -4.91205580e+00 9.01191986e+00 6.85977620e-01 12 -6.48259123e+00 1.22884709e+01 -1.17034875e+01 13 6.28617507e+00 -2.35363805e+00 -2.03111112e+01 14 6.94933604e+00 3.93685131e+00 -3.74159203e+00 15 9.21079665e+00 5.69791867e+00 6.36246258e+00 16 4.38000587e+00 8.05775993e+00 2.62456240e+00 17 -1.02696536e+01 -2.68422484e+00 -4.49892019e+00 18 -4.99701543e+00 -9.64139710e+00 7.34704319e+00 19 4.29562259e+00 -4.58174307e+00 7.42275278e+00 20 -9.91822273e+00 -1.64211548e+00 6.40929778e+00 21 4.46172642e+00 -5.67324868e+00 1.21933538e+00 22 1.10573260e+01 -5.56336336e+00 -6.55433504e+00 23 2.41005415e+00 -3.69392755e+00 3.17280933e+00 24 1.20723844e+00 -3.63106069e+00 7.89865279e+00 25 -9.85420108e+00 -1.09817141e+01 4.77005733e+00 26 7.98669968e+00 1.46150930e+01 7.12900842e-01 27 1.00248175e+00 6.35895464e+00 9.77184901e+00 28 -1.06491315e+01 2.72197041e+00 1.07971032e+01 29 8.82702029e+00 5.42414551e+00 1.33036531e+01 30 5.89699652e+00 5.22908179e+00 -4.99446080e+00 31 3.95042912e+00 2.88793892e+00 6.76170151e+00 32 -2.68358427e+00 3.49770345e+00 6.65404707e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41.05521177012731 Forces: 1 -5.85770852e+00 -5.07918440e+00 -4.35813643e+00 2 -5.93544878e+00 -7.57009353e+00 -2.60707969e+01 3 -1.72768591e+00 -1.00706315e+01 2.93359260e+00 4 -1.53532633e+01 -3.18195794e+00 3.94907426e+00 5 3.35840446e+00 -1.11389998e+01 -9.05788312e+00 6 7.39493601e+00 -3.71257976e+00 -8.21694722e+00 7 6.00358581e+00 -3.29174111e+00 4.98656893e-01 8 1.00644779e+01 -5.76271292e+00 8.16815148e+00 9 -6.95529495e+00 3.71646335e+00 -6.91244884e+00 10 -9.14745576e+00 1.68100622e+01 -5.04356195e+00 11 -4.91205580e+00 9.01191986e+00 6.85977620e-01 12 -6.48259123e+00 1.22884709e+01 -1.17034875e+01 13 6.28617507e+00 -2.35363805e+00 -2.03111112e+01 14 6.94933604e+00 3.93685131e+00 -3.74159203e+00 15 9.21079665e+00 5.69791867e+00 6.36246258e+00 16 4.38000587e+00 8.05775993e+00 2.62456240e+00 17 -1.02696536e+01 -2.68422484e+00 -4.49892019e+00 18 -4.99701543e+00 -9.64139710e+00 7.34704319e+00 19 4.29562259e+00 -4.58174307e+00 7.42275278e+00 20 -9.91822273e+00 -1.64211548e+00 6.40929778e+00 21 4.46172642e+00 -5.67324868e+00 1.21933538e+00 22 1.10573260e+01 -5.56336336e+00 -6.55433504e+00 23 2.41005415e+00 -3.69392755e+00 3.17280933e+00 24 1.20723844e+00 -3.63106069e+00 7.89865279e+00 25 -9.85420108e+00 -1.09817141e+01 4.77005733e+00 26 7.98669968e+00 1.46150930e+01 7.12900842e-01 27 1.00248175e+00 6.35895464e+00 9.77184901e+00 28 -1.06491315e+01 2.72197041e+00 1.07971032e+01 29 8.82702029e+00 5.42414551e+00 1.33036531e+01 30 5.89699652e+00 5.22908179e+00 -4.99446080e+00 31 3.95042912e+00 2.88793892e+00 6.76170151e+00 32 -2.68358427e+00 3.49770345e+00 6.65404707e+00 MIXED STRUCTURE (pbc=False)-- Species = As Ga (Configuration in file "config-F-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 619.9993736642995 Forces: 1 -1.24921021e+01 -3.33403595e+01 -2.89670668e+01 2 1.39548248e+01 6.18375332e+00 -8.78538712e+01 3 1.97638690e+00 -8.26969306e+01 -5.83384039e+01 4 -1.14045522e+02 2.99770956e+01 -1.24067496e+01 5 1.49925386e+01 -2.97470404e+01 -3.55896015e+01 6 6.33079262e+01 -3.21343229e+01 -5.07144843e+01 7 3.97764842e+01 -3.60819827e+01 -4.79128080e+00 8 7.46412696e+01 7.88670590e-01 -5.11773746e+01 9 -4.62176131e+01 2.14379549e+01 -5.27603432e+01 10 -2.96647546e+00 2.21816079e+01 -2.44233105e+01 11 -2.21520376e+01 2.32498843e+01 -4.75489970e+01 12 -2.20335124e+01 1.92516956e+01 2.40438610e+00 13 -3.11547005e+01 4.09457187e+01 -4.64816144e+01 14 2.08368490e+01 1.81206088e+01 -1.35873246e+01 15 3.07232989e+01 2.87659462e+00 3.76823382e+00 16 9.54218603e+00 3.83984221e+01 4.43815811e-01 17 -8.51442955e+01 -8.34524074e+01 7.47134643e+01 18 -2.19299382e+01 2.92442491e+01 8.42807182e+01 19 -1.78721954e+01 -4.29421773e+01 3.91365915e+01 20 -3.85897744e+01 -2.24167987e+01 4.02771647e+01 21 2.56845292e+01 -1.16828763e+02 -2.59060006e+00 22 7.05893209e+01 1.99781856e+01 -1.81680067e+01 23 4.11393138e+01 -2.81583148e+01 2.55469952e+01 24 -1.84664931e+01 3.97101781e+01 8.78324415e+01 25 -5.56021019e+01 2.78244450e+01 1.40485992e+01 26 -1.57762883e+01 7.88093317e+01 3.99750479e+01 27 1.59201485e+01 1.87334198e+01 4.58578885e+01 28 -1.46879634e+01 1.31369002e+01 1.26334903e+01 29 4.35551924e+01 1.44184505e+01 9.22060721e+00 30 1.88698992e+01 4.66338827e+01 -2.11067989e+01 31 2.11336735e+01 -2.26575600e+01 4.89437741e+01 32 1.24871722e+01 1.85556079e+01 2.74226099e+01 MIXED STRUCTURE (pbc=True)-- Species = As Ga (Configuration in file "config-T-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1201.2173911993877 Forces: 1 -2.41914845e+01 -2.03421235e+01 -8.44799304e+00 2 4.35940746e+01 9.58446893e+00 -5.40052472e+01 3 2.40033865e+01 -4.23365452e+01 -5.58234693e+01 4 -8.67982853e+01 6.34330145e+01 1.16817533e+00 5 2.46484913e+01 2.22960853e+00 6.08297476e+00 6 3.22737243e+01 -1.44872336e+01 -2.30280734e+01 7 -1.29159207e+01 -1.32729721e+01 1.54597262e+00 8 7.07994651e+01 3.85106729e+00 -4.81907263e+01 9 -2.65039106e+01 2.82117330e+01 -1.03919812e+01 10 -7.52434998e+00 -2.40541745e+01 -7.03980884e+00 11 -1.61764198e+01 1.21747467e+01 -2.84445929e+01 12 -1.44039977e+01 -2.00001100e+01 -1.75118427e+01 13 -1.63077176e+01 1.66884126e+01 -1.43019194e+01 14 2.07009357e+01 3.19420644e+00 8.17743172e+00 15 -2.66954595e+00 3.71831867e+00 2.13286891e+01 16 1.22232167e+01 8.35220684e+00 3.39151981e+00 17 -5.37502226e+01 -5.62304125e+01 7.66516636e+01 18 -1.67994125e+01 3.44813044e+01 8.25845731e+01 19 -2.88348132e+01 -1.45300433e-01 -3.93643694e+00 20 -3.44255908e+01 -2.91200794e+01 1.87134441e+00 21 2.77811017e+01 -7.68041475e+01 -9.96530488e+00 22 4.97933075e+01 4.08869411e+01 -2.80129611e+01 23 3.61653890e+01 -2.02725803e+01 2.40356415e+01 24 -3.22475005e+01 4.82592284e+01 5.68304398e+01 25 -2.55700609e+01 1.22049521e+01 -8.91381405e+00 26 -1.05996740e+01 3.86437853e+01 2.63458519e+01 27 2.28158366e+01 1.65374775e+01 1.11978076e-01 28 3.69776263e+01 2.83553835e+01 2.86280212e+01 29 4.59490687e+01 -4.40197714e-01 3.15004027e+00 30 -1.47343085e+01 4.99428798e+01 -7.32035176e+01 31 -6.10195844e+01 -6.81488040e+01 5.46227100e+01 32 3.77471756e+01 -3.50950550e+01 -5.30933859e+00 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 19:09:03) ===