!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 Supported species : Fe V 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 = 2.22657662277288 Forces: 1 -6.68799206e+00 -5.64227489e+00 -1.07530502e+01 2 -1.02041470e+01 1.73311835e+01 -7.43196802e+00 3 9.99579464e+00 -9.70314026e+00 1.08443310e+00 4 -6.46912330e+00 8.52716954e+00 3.71139156e+00 5 1.22253794e+01 -2.04890060e+01 1.82811748e+00 6 2.48538214e+00 1.26662660e+00 -3.45116028e+00 7 3.56813356e+00 -3.17841163e+01 -3.61701612e+01 8 -1.70948834e+01 -1.28520179e+01 -1.06697159e+01 9 -1.05435106e+01 -7.70330204e+00 -1.79527206e+01 10 -5.57265448e+00 1.79490587e+01 -1.98680004e+01 11 -4.37580084e+00 -1.48673723e+01 1.59872379e+01 12 -7.61873409e+00 1.03738713e+01 8.17146469e+00 13 -1.01846351e+01 -1.43964047e+01 -4.62127167e+01 14 5.48283443e+00 7.15860621e+00 -4.48896832e+00 15 4.08206068e+01 -2.49432196e+00 1.57724957e+01 16 4.98525496e+00 2.85614424e+01 1.81494230e+01 17 -1.44059263e+01 -9.59349488e+00 -5.78634264e+00 18 6.98087759e+00 1.05108370e+01 -3.12353756e+00 19 4.40677815e+00 -9.02097525e+00 8.16823894e+00 20 -3.35958126e+00 8.31073860e+00 1.07084809e+01 21 -1.55818090e+01 -1.06570212e+01 6.72885988e+00 22 2.41473776e+01 2.38901349e+01 2.56726704e+01 23 8.18455491e+00 -3.86161023e+00 9.07332927e+00 24 -5.58407893e+00 7.42655966e-01 4.98468635e+00 25 -8.44357817e+00 -8.26838515e+00 -8.63246028e+00 26 -4.48055251e+00 1.55019478e+01 -9.66953168e+00 27 2.18397297e+01 -3.74129726e+01 1.59662612e+01 28 -3.35529877e+01 3.17264080e+01 4.46142247e+00 29 -8.99728412e+00 1.10216989e+00 1.21605996e+01 30 5.70240279e+00 9.98434961e+00 -1.80168646e+00 31 1.43810193e+01 -6.12351642e+00 1.11361863e+01 32 7.95115289e+00 1.19327319e+01 1.22467218e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2.22657662277288 Forces: 1 -6.68799206e+00 -5.64227489e+00 -1.07530502e+01 2 -1.02041470e+01 1.73311835e+01 -7.43196802e+00 3 9.99579464e+00 -9.70314026e+00 1.08443310e+00 4 -6.46912330e+00 8.52716954e+00 3.71139156e+00 5 1.22253794e+01 -2.04890060e+01 1.82811748e+00 6 2.48538214e+00 1.26662660e+00 -3.45116028e+00 7 3.56813356e+00 -3.17841163e+01 -3.61701612e+01 8 -1.70948834e+01 -1.28520179e+01 -1.06697159e+01 9 -1.05435106e+01 -7.70330204e+00 -1.79527206e+01 10 -5.57265448e+00 1.79490587e+01 -1.98680004e+01 11 -4.37580084e+00 -1.48673723e+01 1.59872379e+01 12 -7.61873409e+00 1.03738713e+01 8.17146469e+00 13 -1.01846351e+01 -1.43964047e+01 -4.62127167e+01 14 5.48283443e+00 7.15860621e+00 -4.48896832e+00 15 4.08206068e+01 -2.49432196e+00 1.57724957e+01 16 4.98525496e+00 2.85614424e+01 1.81494230e+01 17 -1.44059263e+01 -9.59349488e+00 -5.78634264e+00 18 6.98087759e+00 1.05108370e+01 -3.12353756e+00 19 4.40677815e+00 -9.02097525e+00 8.16823894e+00 20 -3.35958126e+00 8.31073860e+00 1.07084809e+01 21 -1.55818090e+01 -1.06570212e+01 6.72885988e+00 22 2.41473776e+01 2.38901349e+01 2.56726704e+01 23 8.18455491e+00 -3.86161023e+00 9.07332927e+00 24 -5.58407893e+00 7.42655966e-01 4.98468635e+00 25 -8.44357817e+00 -8.26838515e+00 -8.63246028e+00 26 -4.48055251e+00 1.55019478e+01 -9.66953168e+00 27 2.18397297e+01 -3.74129726e+01 1.59662612e+01 28 -3.35529877e+01 3.17264080e+01 4.46142247e+00 29 -8.99728412e+00 1.10216989e+00 1.21605996e+01 30 5.70240279e+00 9.98434961e+00 -1.80168646e+00 31 1.43810193e+01 -6.12351642e+00 1.11361863e+01 32 7.95115289e+00 1.19327319e+01 1.22467218e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = V (Configuration in file "config-F-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = -19.887546235900654 Forces: 1 -5.32837829e+00 -7.30097266e+00 -2.75518222e+00 2 6.02354290e+00 2.04181519e+00 -5.74373230e+00 3 1.07352977e+00 -1.07025145e+01 -5.37616256e+00 4 -1.01520332e+01 4.70431700e+00 -3.45503807e+00 5 -5.73476981e+00 -1.07375612e+01 -9.72332135e+00 6 1.34124965e+01 -3.79047502e-02 -2.15934916e+01 7 3.01624406e+01 -3.46052585e+01 3.58704717e+00 8 -3.09601543e+01 1.26589990e+01 7.98519468e-02 9 -4.61856768e+00 4.93358663e+00 -1.33694202e+00 10 -6.62443292e-01 1.34879505e+00 -5.29120549e+00 11 -4.94497832e+00 1.32998392e+01 -1.55224417e+01 12 -4.06134028e+00 1.76594660e+00 8.29544112e-01 13 -1.37591530e+01 -3.53930312e+00 -1.70747673e+01 14 1.31864086e+01 1.44344650e+01 -7.96113353e+00 15 1.85959236e+01 7.45300582e+00 4.23870727e+00 16 -6.90261330e+00 8.24782288e+00 7.40042904e+00 17 -1.03662943e+01 -2.59333250e+01 -1.14672988e+01 18 -1.91244116e+00 -7.17057768e+00 1.03872921e+01 19 -4.57316926e-01 -6.51827276e+00 7.17287929e+00 20 -6.17485921e+00 1.89197582e+01 2.41308406e+01 21 -3.60946717e+00 -1.26293861e+01 5.20336768e-01 22 2.93897278e+01 -1.15968238e+01 3.90950026e+00 23 8.73889735e+00 -5.47530667e+00 5.07136048e+00 24 -5.98074478e+00 -3.71597869e+00 1.22701804e+01 25 -1.17358242e+01 6.19198652e-01 -4.87557772e+00 26 -2.52998956e+00 9.89610602e+00 -1.11605125e+01 27 1.38468062e+00 -8.53869573e+00 1.18842938e+01 28 -7.69295226e+00 5.60101263e+00 5.76113118e+00 29 -1.19649471e+01 1.92442080e+01 4.16702194e+00 30 6.97106378e+00 8.68821335e+00 3.41941761e+00 31 1.14746009e+01 7.53173176e+00 9.97348477e+00 32 9.13595569e+00 7.11306032e+00 8.53348848e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = V (Configuration in file "config-T-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = -19.887546235900654 Forces: 1 -5.32837829e+00 -7.30097266e+00 -2.75518222e+00 2 6.02354290e+00 2.04181519e+00 -5.74373230e+00 3 1.07352977e+00 -1.07025145e+01 -5.37616256e+00 4 -1.01520332e+01 4.70431700e+00 -3.45503807e+00 5 -5.73476981e+00 -1.07375612e+01 -9.72332135e+00 6 1.34124965e+01 -3.79047502e-02 -2.15934916e+01 7 3.01624406e+01 -3.46052585e+01 3.58704717e+00 8 -3.09601543e+01 1.26589990e+01 7.98519468e-02 9 -4.61856768e+00 4.93358663e+00 -1.33694202e+00 10 -6.62443292e-01 1.34879505e+00 -5.29120549e+00 11 -4.94497832e+00 1.32998392e+01 -1.55224417e+01 12 -4.06134028e+00 1.76594660e+00 8.29544112e-01 13 -1.37591530e+01 -3.53930312e+00 -1.70747673e+01 14 1.31864086e+01 1.44344650e+01 -7.96113353e+00 15 1.85959236e+01 7.45300582e+00 4.23870727e+00 16 -6.90261330e+00 8.24782288e+00 7.40042904e+00 17 -1.03662943e+01 -2.59333250e+01 -1.14672988e+01 18 -1.91244116e+00 -7.17057768e+00 1.03872921e+01 19 -4.57316926e-01 -6.51827276e+00 7.17287929e+00 20 -6.17485921e+00 1.89197582e+01 2.41308406e+01 21 -3.60946717e+00 -1.26293861e+01 5.20336768e-01 22 2.93897278e+01 -1.15968238e+01 3.90950026e+00 23 8.73889735e+00 -5.47530667e+00 5.07136048e+00 24 -5.98074478e+00 -3.71597869e+00 1.22701804e+01 25 -1.17358242e+01 6.19198652e-01 -4.87557772e+00 26 -2.52998956e+00 9.89610602e+00 -1.11605125e+01 27 1.38468062e+00 -8.53869573e+00 1.18842938e+01 28 -7.69295226e+00 5.60101263e+00 5.76113118e+00 29 -1.19649471e+01 1.92442080e+01 4.16702194e+00 30 6.97106378e+00 8.68821335e+00 3.41941761e+00 31 1.14746009e+01 7.53173176e+00 9.97348477e+00 32 9.13595569e+00 7.11306032e+00 8.53348848e+00 MIXED STRUCTURE (pbc=False)-- Species = Fe V (Configuration in file "config-F-FeV.xyz") ----------------------------------------------------------------------------------------------------- Energy = 85.42619111993336 Forces: 1 -1.79003246e+01 -2.47794739e+01 -1.05047998e+01 2 3.93075495e+01 -3.10527640e+01 -7.55281616e+01 3 1.82574043e+01 -5.30612058e+01 -2.33988897e+01 4 -1.04927069e+02 -7.03217419e+01 -4.81334601e+00 5 -7.85672128e+00 -2.87654211e+01 -1.47706733e+01 6 5.23775873e+01 -2.59341984e+01 -9.41583601e+01 7 1.37061896e+01 -3.84805156e+01 -4.50949052e+00 8 -4.96798769e+01 -8.94603851e+00 1.39441562e+01 9 -9.55485055e+01 2.79697044e+01 -7.61734076e+01 10 4.93191549e+00 2.17616001e+01 -1.46509816e+01 11 1.40906667e+02 3.95468979e+01 4.23873972e+01 12 -3.67441533e+01 5.60433631e+01 1.82291452e+00 13 -3.75062624e-01 5.37526306e+00 -1.73688602e+01 14 6.79788534e+00 4.88844545e+00 -6.98070016e+00 15 3.21443727e+01 5.73969911e+01 1.80353434e+01 16 -9.98884665e-01 1.19100856e+01 3.59263870e+00 17 -2.64523653e+01 -2.60835766e+01 1.54605827e+01 18 2.56962665e+01 1.55661328e+01 3.43470569e+01 19 -3.19197213e+00 -1.00901162e+01 1.51390888e+01 20 -1.30751195e+01 -3.37869344e+00 1.08183525e+01 21 1.35910568e+01 -2.70919107e+01 -2.64713176e+00 22 7.38917480e+01 -3.52581496e+01 2.83504054e+01 23 4.67088945e+00 -4.80494863e+00 3.43394029e+00 24 -6.41954211e+00 -1.37319382e+01 4.52112750e+01 25 -5.22817863e+01 1.90550843e+01 3.36352596e+01 26 5.32596378e+00 2.07469595e+01 7.57919169e+00 27 1.76630871e+01 1.30515557e+01 3.66274840e+01 28 -9.41752801e+00 1.98439660e+01 1.68199998e+01 29 -5.45965598e+01 6.10902592e+01 -1.05051140e+01 30 9.89901377e+00 1.10515025e+01 -7.87488031e-01 31 2.27667330e+01 1.40046031e+01 2.68095883e+01 32 -2.46885868e+00 2.47827873e+00 2.78272934e+00 MIXED STRUCTURE (pbc=True)-- Species = Fe V (Configuration in file "config-T-FeV.xyz") ----------------------------------------------------------------------------------------------------- Energy = 216.22085273645055 Forces: 1 -1.92145096e+01 -5.82406847e+01 -1.63079244e+01 2 8.42332227e+01 -2.43799743e+01 -7.25683515e+01 3 3.21140737e+01 -4.06141089e+01 -1.27178161e+01 4 -8.32879067e+01 -9.37491333e+01 6.70794890e+00 5 -1.45014817e+01 -4.50163393e+01 -1.44738920e+01 6 1.32899324e+01 -4.93533880e+01 -1.78910817e+02 7 -5.22329148e+00 -6.18596380e+01 -2.05001982e-01 8 -8.84137834e+01 -1.23104796e+01 4.22395538e+01 9 -6.64110217e+01 7.88032115e+01 -1.12889825e+02 10 7.59755331e+00 1.30500687e+00 -2.71415365e+01 11 1.83753838e+02 5.33194215e+01 5.37493586e+01 12 -2.90549657e+01 7.31831331e+01 2.36986287e+00 13 -7.28227886e+00 1.04060996e+01 -1.84688067e+01 14 9.89029112e-01 7.02923073e+00 -1.97894446e+01 15 -2.16592980e+01 1.12283024e+02 5.04046666e+01 16 -3.44173383e+00 3.58006146e+00 9.13607094e+00 17 -2.10223728e+01 -3.19001238e+01 3.87158762e+01 18 3.76758631e+01 2.02508744e+01 4.50715391e+01 19 -1.48634888e-01 -2.83623642e+01 2.40731954e-01 20 -2.18325332e+01 -8.83332845e+00 -1.58504395e+01 21 1.88203030e+01 -1.89794492e+01 -3.29223462e+00 22 5.36610865e+01 -4.09871684e+01 5.66518902e+01 23 3.55742324e+00 -1.40514250e+01 -8.40870666e+00 24 -9.66190591e+00 -1.31212005e+01 4.04420342e+01 25 -2.72883211e+01 1.93207868e+01 5.68774365e+01 26 1.16285407e+01 -2.00775768e+00 1.68884222e+01 27 3.40129134e+01 2.86265116e+01 3.18443387e+01 28 -2.82267491e+00 3.20786430e+01 2.81218501e+01 29 -6.34888497e+01 6.76616900e+01 -9.52261790e+00 30 -3.78250867e+00 1.53150731e+01 3.19417813e+00 31 9.32024108e+00 2.86004543e+01 2.66763515e+01 32 -2.11594819e+00 -7.99665869e+00 1.21530484e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.