!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 Supported species : Al N Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 168.18385209445591 Forces: 1 -8.74290465e+00 -9.10371943e+00 -1.25921156e+01 2 -1.25080190e+01 1.52208577e+01 -2.05500898e+01 3 2.49583124e+00 -1.72585831e+01 -1.43743402e+00 4 -1.20946747e+01 7.10593079e+00 5.53367443e+00 5 1.53396590e+01 -1.96157880e+01 -2.95522562e+00 6 8.47724958e+00 -1.15924327e+00 -1.02032799e+01 7 7.34299201e+00 -3.44961964e+01 -3.12953563e+01 8 -1.07649116e+01 5.10531038e-01 -8.09477494e-01 9 -2.35233345e+01 -1.67224574e+01 -2.88843645e+01 10 6.71368254e+00 3.61679200e+01 -2.94720267e+01 11 -5.40210001e-01 -3.37789277e+01 1.09181123e+01 12 -2.50384906e+01 2.34186553e+01 7.06057990e+00 13 -2.81944375e+00 -1.42962056e+01 -4.74720691e+01 14 1.83271423e+01 1.61627814e+01 -1.87985783e+01 15 3.07847912e+01 -6.39243860e+00 1.25139760e+01 16 -5.93778951e+00 3.05300339e+01 1.95931813e+01 17 -1.91897662e+01 -1.28693281e+01 -7.74285889e+00 18 7.36599573e+00 1.43176886e+01 -8.52797816e+00 19 8.95010576e+00 -1.66732220e+01 1.96696388e+01 20 -1.36428579e+01 1.11064067e+01 1.35244975e+01 21 -1.45810995e+01 -1.91081964e+01 1.13999556e+01 22 2.90539114e+01 2.89671014e+01 2.40154124e+01 23 6.22258844e+00 -3.13897277e+00 1.01782979e+01 24 3.40810290e+00 -1.46821279e+00 1.20797851e+01 25 -1.21323780e+01 -9.14752045e+00 9.27495298e+00 26 -1.93078089e+00 2.79869024e+01 -1.13703914e+01 27 1.30660003e+01 -3.87231861e+01 1.87694775e+01 28 -3.49769482e+01 2.68641802e+01 8.55136129e+00 29 -8.45711914e+00 -1.66928647e+01 1.09651708e+00 30 2.20476304e+01 1.98376932e+01 9.07775988e+00 31 1.93074985e+01 -7.78938810e+00 1.50672921e+01 32 7.97754679e+00 2.02377683e+01 2.37867737e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 168.18385209445591 Forces: 1 -8.74290465e+00 -9.10371943e+00 -1.25921156e+01 2 -1.25080190e+01 1.52208577e+01 -2.05500898e+01 3 2.49583124e+00 -1.72585831e+01 -1.43743402e+00 4 -1.20946747e+01 7.10593079e+00 5.53367443e+00 5 1.53396590e+01 -1.96157880e+01 -2.95522562e+00 6 8.47724958e+00 -1.15924327e+00 -1.02032799e+01 7 7.34299201e+00 -3.44961964e+01 -3.12953563e+01 8 -1.07649116e+01 5.10531038e-01 -8.09477494e-01 9 -2.35233345e+01 -1.67224574e+01 -2.88843645e+01 10 6.71368254e+00 3.61679200e+01 -2.94720267e+01 11 -5.40210001e-01 -3.37789277e+01 1.09181123e+01 12 -2.50384906e+01 2.34186553e+01 7.06057990e+00 13 -2.81944375e+00 -1.42962056e+01 -4.74720691e+01 14 1.83271423e+01 1.61627814e+01 -1.87985783e+01 15 3.07847912e+01 -6.39243860e+00 1.25139760e+01 16 -5.93778951e+00 3.05300339e+01 1.95931813e+01 17 -1.91897662e+01 -1.28693281e+01 -7.74285889e+00 18 7.36599573e+00 1.43176886e+01 -8.52797816e+00 19 8.95010576e+00 -1.66732220e+01 1.96696388e+01 20 -1.36428579e+01 1.11064067e+01 1.35244975e+01 21 -1.45810995e+01 -1.91081964e+01 1.13999556e+01 22 2.90539114e+01 2.89671014e+01 2.40154124e+01 23 6.22258844e+00 -3.13897277e+00 1.01782979e+01 24 3.40810290e+00 -1.46821279e+00 1.20797851e+01 25 -1.21323780e+01 -9.14752045e+00 9.27495298e+00 26 -1.93078089e+00 2.79869024e+01 -1.13703914e+01 27 1.30660003e+01 -3.87231861e+01 1.87694775e+01 28 -3.49769482e+01 2.68641802e+01 8.55136129e+00 29 -8.45711914e+00 -1.66928647e+01 1.09651708e+00 30 2.20476304e+01 1.98376932e+01 9.07775988e+00 31 1.93074985e+01 -7.78938810e+00 1.50672921e+01 32 7.97754679e+00 2.02377683e+01 2.37867737e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = 139.62774486914762 Forces: 1 -4.32138365e-01 -4.96559245e+00 6.95819566e-01 2 9.97207846e+00 1.84310746e+01 1.24213814e+00 3 1.16760505e+01 -8.78528321e+00 9.75154225e+00 4 -1.18075917e+01 3.91902166e-01 -1.04260707e+01 5 1.56122720e+01 1.35763638e+01 9.49900482e+00 6 8.70262522e+00 4.16641306e-01 -4.17792749e+00 7 2.25758058e+00 -1.28319493e+01 -8.48171129e+00 8 -3.52693206e+01 -8.38052897e+00 -1.06732378e+01 9 -1.97668786e+01 -8.28981678e+00 -1.46345984e+00 10 2.37481515e+01 -5.53831815e+00 -7.26627634e+00 11 6.05462582e+00 2.77921875e+01 -1.07536289e+01 12 2.56443398e+00 -9.76601328e+00 -6.18371041e+00 13 -1.42395148e+01 1.17675642e+01 -4.85450373e+00 14 8.06505331e+00 2.52131548e+00 -5.72690523e+00 15 1.14017798e+01 -1.33297248e+01 -1.14145661e+01 16 -1.30079466e+01 1.80182482e+01 1.18552488e+01 17 6.28501252e+00 -7.52458597e+00 6.33584485e+00 18 -2.03745825e+01 2.26541936e+01 -1.32580635e+01 19 2.21306848e+00 -8.40080448e+00 -8.39240141e+00 20 -1.12714790e+01 3.31197414e+00 3.65333040e+00 21 -6.81729183e+00 -1.95261345e+01 1.07620649e+01 22 7.17260048e+00 2.94473351e+00 -8.15935631e+00 23 3.52867831e+00 -3.71320327e+00 3.20743922e+00 24 -2.51616698e+00 4.14202552e+00 2.32259481e+00 25 6.67118614e+00 -1.56165094e+01 4.36560033e+01 26 2.18581122e+01 -8.92109338e+00 -1.68643795e+01 27 6.30245025e-01 1.16654436e+01 -8.58224392e+00 28 -1.02453990e+01 1.52441658e+00 -2.95535474e+00 29 -1.06324176e+01 -1.18405433e+01 2.34781539e+01 30 3.67661256e+00 5.86486189e+00 1.66263559e+00 31 9.74802234e-01 3.45767888e+00 2.06977757e+00 32 3.31575836e+00 -1.05052371e+00 9.44219912e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = 139.62774486914762 Forces: 1 -4.32138365e-01 -4.96559245e+00 6.95819566e-01 2 9.97207846e+00 1.84310746e+01 1.24213814e+00 3 1.16760505e+01 -8.78528321e+00 9.75154225e+00 4 -1.18075917e+01 3.91902166e-01 -1.04260707e+01 5 1.56122720e+01 1.35763638e+01 9.49900482e+00 6 8.70262522e+00 4.16641306e-01 -4.17792749e+00 7 2.25758058e+00 -1.28319493e+01 -8.48171129e+00 8 -3.52693206e+01 -8.38052897e+00 -1.06732378e+01 9 -1.97668786e+01 -8.28981678e+00 -1.46345984e+00 10 2.37481515e+01 -5.53831815e+00 -7.26627634e+00 11 6.05462582e+00 2.77921875e+01 -1.07536289e+01 12 2.56443398e+00 -9.76601328e+00 -6.18371041e+00 13 -1.42395148e+01 1.17675642e+01 -4.85450373e+00 14 8.06505331e+00 2.52131548e+00 -5.72690523e+00 15 1.14017798e+01 -1.33297248e+01 -1.14145661e+01 16 -1.30079466e+01 1.80182482e+01 1.18552488e+01 17 6.28501252e+00 -7.52458597e+00 6.33584485e+00 18 -2.03745825e+01 2.26541936e+01 -1.32580635e+01 19 2.21306848e+00 -8.40080448e+00 -8.39240141e+00 20 -1.12714790e+01 3.31197414e+00 3.65333040e+00 21 -6.81729183e+00 -1.95261345e+01 1.07620649e+01 22 7.17260048e+00 2.94473351e+00 -8.15935631e+00 23 3.52867831e+00 -3.71320327e+00 3.20743922e+00 24 -2.51616698e+00 4.14202552e+00 2.32259481e+00 25 6.67118614e+00 -1.56165094e+01 4.36560033e+01 26 2.18581122e+01 -8.92109338e+00 -1.68643795e+01 27 6.30245025e-01 1.16654436e+01 -8.58224392e+00 28 -1.02453990e+01 1.52441658e+00 -2.95535474e+00 29 -1.06324176e+01 -1.18405433e+01 2.34781539e+01 30 3.67661256e+00 5.86486189e+00 1.66263559e+00 31 9.74802234e-01 3.45767888e+00 2.06977757e+00 32 3.31575836e+00 -1.05052371e+00 9.44219912e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 353.0230601906408 Forces: 1 -6.38060176e+00 -1.26085647e+01 -9.09572842e+00 2 -7.56189080e+00 -2.81797784e+01 -3.10547476e+01 3 -1.40127739e+01 -2.23202507e+01 -1.06421401e+01 4 -1.77969251e+01 -1.23180958e+01 8.11594173e-01 5 -6.69408569e+00 -1.26523961e+01 -1.55938894e+01 6 2.43981029e+01 -1.01203589e+01 -1.90731864e+01 7 4.75174220e+01 -4.72125756e+01 -1.30227634e+01 8 -3.03147473e+01 2.74109709e+01 -1.94839960e+01 9 -3.88564815e+01 -2.52087003e+01 -2.65980474e+01 10 1.99365284e+01 5.13606510e+01 -3.30067945e+01 11 -3.14965082e+01 -1.08612570e+01 4.00191502e+01 12 -4.37656625e+01 3.89103551e+01 -2.16896204e+01 13 3.71789448e+00 6.28249150e+00 -6.19439285e+01 14 1.53637637e+01 1.72908885e+01 -9.51096282e+00 15 5.24602002e+01 -2.70654118e+01 -3.20534583e+01 16 1.01420362e+01 5.10193118e+01 -2.77983912e+00 17 -2.03383717e+01 -3.72230370e+01 -2.09526837e+01 18 3.29122389e+01 -2.23020794e+01 -1.56985088e+01 19 6.14110315e+00 -8.30931650e+00 1.40263493e+01 20 -2.36314484e+01 1.88247861e+01 4.35710214e+01 21 -4.53225852e+01 -6.84763644e+01 -1.26173225e-01 22 9.02644175e+01 1.36732465e+01 -1.90751371e+01 23 3.95852351e+01 -4.29621234e+01 3.33025225e+01 24 -6.88681908e+01 8.24470065e+00 7.05672842e+01 25 -6.99003391e+01 -1.90200977e+01 -1.39221497e+01 26 6.54519111e+01 4.51961536e+01 -1.65407778e+01 27 4.65781307e+01 -6.30609544e+01 6.14161287e+01 28 -7.31464179e+01 6.16976195e+01 4.60589582e+01 29 -8.18728680e+01 -1.22024421e+01 -3.84628733e+01 30 4.58828158e+01 7.60587280e+01 1.85293148e+01 31 9.13418631e+01 2.34423611e+01 6.55225731e+01 32 -1.17337652e+01 4.26915400e+01 3.65025092e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 353.0230601906408 Forces: 1 -6.38060176e+00 -1.26085647e+01 -9.09572842e+00 2 -7.56189080e+00 -2.81797784e+01 -3.10547476e+01 3 -1.40127739e+01 -2.23202507e+01 -1.06421401e+01 4 -1.77969251e+01 -1.23180958e+01 8.11594173e-01 5 -6.69408569e+00 -1.26523961e+01 -1.55938894e+01 6 2.43981029e+01 -1.01203589e+01 -1.90731864e+01 7 4.75174220e+01 -4.72125756e+01 -1.30227634e+01 8 -3.03147473e+01 2.74109709e+01 -1.94839960e+01 9 -3.88564815e+01 -2.52087003e+01 -2.65980474e+01 10 1.99365284e+01 5.13606510e+01 -3.30067945e+01 11 -3.14965082e+01 -1.08612570e+01 4.00191502e+01 12 -4.37656625e+01 3.89103551e+01 -2.16896204e+01 13 3.71789448e+00 6.28249150e+00 -6.19439285e+01 14 1.53637637e+01 1.72908885e+01 -9.51096282e+00 15 5.24602002e+01 -2.70654118e+01 -3.20534583e+01 16 1.01420362e+01 5.10193118e+01 -2.77983912e+00 17 -2.03383717e+01 -3.72230370e+01 -2.09526837e+01 18 3.29122389e+01 -2.23020794e+01 -1.56985088e+01 19 6.14110315e+00 -8.30931650e+00 1.40263493e+01 20 -2.36314484e+01 1.88247861e+01 4.35710214e+01 21 -4.53225852e+01 -6.84763644e+01 -1.26173225e-01 22 9.02644175e+01 1.36732465e+01 -1.90751371e+01 23 3.95852351e+01 -4.29621234e+01 3.33025225e+01 24 -6.88681908e+01 8.24470065e+00 7.05672842e+01 25 -6.99003391e+01 -1.90200977e+01 -1.39221497e+01 26 6.54519111e+01 4.51961536e+01 -1.65407778e+01 27 4.65781307e+01 -6.30609544e+01 6.14161287e+01 28 -7.31464179e+01 6.16976195e+01 4.60589582e+01 29 -8.18728680e+01 -1.22024421e+01 -3.84628733e+01 30 4.58828158e+01 7.60587280e+01 1.85293148e+01 31 9.13418631e+01 2.34423611e+01 6.55225731e+01 32 -1.17337652e+01 4.26915400e+01 3.65025092e+01 MIXED STRUCTURE (pbc=False)-- Species = Al N Ti (Configuration in file "config-F-AlNTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41.96076470519207 Forces: 1 -3.43481888e+00 -8.02484568e+00 3.81447028e+00 2 -6.95277035e+00 1.15168966e+01 -2.53169539e+01 3 9.43744414e+00 -2.29731193e+01 5.13562044e+00 4 -1.62662089e+01 1.07569850e+01 4.43812068e+00 5 1.20002182e+01 -3.45263941e+01 -2.35217627e+01 6 -7.21006105e+00 8.46808333e+00 -8.93187812e+00 7 6.37378377e+00 -1.27198595e+01 -9.55574080e+00 8 -5.99563713e+00 1.45882141e+01 4.31193909e+00 9 -1.49647653e+00 7.17612789e+00 -6.17685056e+00 10 -3.81087277e+00 1.07184481e+01 -1.28144371e+01 11 -6.25826179e+00 -2.35288699e+01 -3.28414655e+00 12 -2.72872727e+01 7.89784586e+00 -1.65520556e+01 13 -1.02566011e+01 -1.54698266e+01 -3.63075335e+01 14 2.07085678e+01 2.36443919e+01 -1.24263481e+01 15 2.87530099e+01 2.85184938e+01 1.18428875e+00 16 -6.29622812e+00 8.65943124e+00 1.33077832e+01 17 -1.14826188e+01 -1.24595750e+01 -8.66428715e+00 18 1.17640987e+01 6.18629779e+00 -2.66381030e+01 19 7.83659857e+00 -1.71863688e+01 1.39828826e+01 20 -2.97671878e+01 1.14997211e+01 2.52068875e+01 21 -1.89817741e+01 -2.56388667e+01 2.02947395e+01 22 3.66513423e+01 -1.93566448e+01 1.65570491e+01 23 4.00170298e+00 -1.79770780e+00 8.30209134e+00 24 5.19042038e+00 -4.21210429e+00 1.16671489e+00 25 -1.55465535e+01 -5.81642484e+00 -2.16094916e+00 26 2.37183234e+01 2.33366981e+01 1.07087696e+01 27 1.88255471e+00 2.32107742e+00 1.18172051e+01 28 -1.87256397e+00 2.27718347e-01 9.59294068e+00 29 -1.48639304e+01 6.32669217e+00 1.19017548e+01 30 1.28559337e+01 1.02616756e+01 -5.18726205e+00 31 1.06342100e+01 -9.42971747e-01 1.88160830e+01 32 -4.02837071e+00 1.25487805e+01 1.69989678e+01 MIXED STRUCTURE (pbc=True)-- Species = Al N Ti (Configuration in file "config-T-AlNTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 110.43332419374234 Forces: 1 3.49534122e+00 -1.12372728e+01 3.29893418e+00 2 -3.44995024e+00 1.46246193e+01 -1.07157366e+01 3 7.38565077e+00 -6.28828052e+00 1.74123105e+01 4 -2.06040548e+01 7.43830812e+00 -6.90471350e+00 5 1.43390336e+01 -1.67486908e+01 -2.51574720e+01 6 -1.88403236e+01 6.96782221e+00 5.29663455e+00 7 5.59365236e+00 -1.51185068e+00 3.69826132e+00 8 -6.42221519e+00 4.86728564e+00 3.45003771e+00 9 5.98020033e+00 1.70371734e+01 1.74460542e+00 10 -9.76497904e+00 -4.76639312e-01 -6.65869980e+00 11 -6.73626117e+00 -2.50108522e+01 -2.64093393e+00 12 -1.86644285e+01 -2.32244782e+01 -4.22378418e+01 13 -1.29569686e+01 -1.03780519e+01 -1.88858945e+01 14 2.17034138e+01 1.97748569e+01 -1.33989970e+01 15 2.88047977e+01 2.36014931e+01 -5.82301143e+00 16 -6.52574852e+00 -1.01438162e+01 1.56135026e+01 17 -2.46629971e+01 5.75310954e+01 8.67669707e+00 18 1.19669915e+01 7.83719665e+00 -2.57463657e+01 19 -6.46538032e+00 -1.57214539e+00 4.31785334e+00 20 -1.89440530e+01 8.58717198e-01 1.51070874e+01 21 -2.29888101e+01 -9.24969319e+00 1.65871216e+01 22 2.55039723e+01 -7.97515344e+00 1.13514451e+01 23 9.38309347e+00 6.20622447e+00 1.03327673e+01 24 4.94240462e+00 -5.10572640e+00 -4.42398558e+00 25 -1.45895460e+01 -1.13478800e+01 -7.76700776e-01 26 5.60903527e+01 -2.22028055e+01 6.87051976e+00 27 5.78357234e+00 3.07715356e+00 3.57564270e+00 28 -3.93284782e+00 1.85186792e+00 1.22641458e+01 29 -1.53267076e+01 6.24860845e+00 1.02022666e+01 30 8.06759003e-01 -5.19467171e+00 -3.06711312e+00 31 5.25935504e+00 1.47042579e+00 8.58474952e+00 32 3.83668062e+00 -1.17248397e+01 8.05288333e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.