!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 Supported species : Ni Rh random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 42.386580438176864 Forces: 1 -2.35360028e+01 -3.32523842e+01 -4.90556783e+01 2 -8.62509286e+00 1.55420241e+01 -8.35486522e+00 3 3.39365269e+01 -2.00722018e+01 1.93472335e+01 4 -1.39036741e+01 4.12109994e+01 2.04322471e+01 5 1.11368233e+01 -1.60026213e+01 2.36017696e+00 6 2.23745933e+00 1.23140574e+00 -2.66885120e+00 7 -5.52748284e+00 -7.14213948e+01 -7.66266238e+01 8 -6.53939652e+00 -7.76620524e+00 3.03367813e-01 9 -5.38603786e+00 -2.34114288e+00 -7.50126351e+00 10 -1.70681429e+01 1.60187919e+01 -2.83305878e+01 11 -2.27660493e+01 -2.23397645e+01 8.51703230e+00 12 -4.55459536e+00 1.22161721e+01 -5.79813991e+00 13 -2.63883497e+01 -3.17934825e+01 -8.61141557e+01 14 1.69075665e+01 3.14469476e+01 -3.23274054e+01 15 6.21587152e+01 -3.61130145e+01 6.74355766e+01 16 8.24680422e-01 6.92477406e+01 2.59055823e+01 17 -2.38961864e+01 -8.03402497e+00 -1.32802039e+01 18 1.09652153e+01 1.46803284e+01 6.12112265e+00 19 2.86317283e+01 -2.00887840e+01 1.05081551e+01 20 -1.61252342e+01 1.87158608e+01 1.16065163e+01 21 -2.72260866e+01 -1.37132516e+01 -1.94069882e+01 22 2.26507398e+01 7.67692880e+01 6.51499831e+01 23 2.18444527e+01 -7.86017903e-01 3.34279374e+01 24 -4.65532613e+00 3.76044049e+00 2.10848035e+00 25 -5.92442454e+00 -1.24848935e+01 5.65655780e+00 26 -2.26059089e+01 2.89997463e+01 -1.44674719e+01 27 4.00238925e+01 -6.84385922e+01 2.18073408e+01 28 -6.07088021e+01 5.40165137e+01 -4.66368158e+00 29 -1.19628686e+01 -5.03440479e+01 1.10866477e+01 30 2.47282679e+01 4.10949044e+01 -1.16413780e+01 31 1.82965696e+01 -2.82585908e+01 2.73304547e+01 32 1.30570238e+01 1.82992511e+01 2.11328819e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 42.386580438176864 Forces: 1 -2.35360028e+01 -3.32523842e+01 -4.90556783e+01 2 -8.62509286e+00 1.55420241e+01 -8.35486522e+00 3 3.39365269e+01 -2.00722018e+01 1.93472335e+01 4 -1.39036741e+01 4.12109994e+01 2.04322471e+01 5 1.11368233e+01 -1.60026213e+01 2.36017696e+00 6 2.23745933e+00 1.23140574e+00 -2.66885120e+00 7 -5.52748284e+00 -7.14213948e+01 -7.66266238e+01 8 -6.53939652e+00 -7.76620524e+00 3.03367813e-01 9 -5.38603786e+00 -2.34114288e+00 -7.50126351e+00 10 -1.70681429e+01 1.60187919e+01 -2.83305878e+01 11 -2.27660493e+01 -2.23397645e+01 8.51703230e+00 12 -4.55459536e+00 1.22161721e+01 -5.79813991e+00 13 -2.63883497e+01 -3.17934825e+01 -8.61141557e+01 14 1.69075665e+01 3.14469476e+01 -3.23274054e+01 15 6.21587152e+01 -3.61130145e+01 6.74355766e+01 16 8.24680422e-01 6.92477406e+01 2.59055823e+01 17 -2.38961864e+01 -8.03402497e+00 -1.32802039e+01 18 1.09652153e+01 1.46803284e+01 6.12112265e+00 19 2.86317283e+01 -2.00887840e+01 1.05081551e+01 20 -1.61252342e+01 1.87158608e+01 1.16065163e+01 21 -2.72260866e+01 -1.37132516e+01 -1.94069882e+01 22 2.26507398e+01 7.67692880e+01 6.51499831e+01 23 2.18444527e+01 -7.86017903e-01 3.34279374e+01 24 -4.65532613e+00 3.76044049e+00 2.10848035e+00 25 -5.92442454e+00 -1.24848935e+01 5.65655780e+00 26 -2.26059089e+01 2.89997463e+01 -1.44674719e+01 27 4.00238925e+01 -6.84385922e+01 2.18073408e+01 28 -6.07088021e+01 5.40165137e+01 -4.66368158e+00 29 -1.19628686e+01 -5.03440479e+01 1.10866477e+01 30 2.47282679e+01 4.10949044e+01 -1.16413780e+01 31 1.82965696e+01 -2.82585908e+01 2.73304547e+01 32 1.30570238e+01 1.82992511e+01 2.11328819e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rh (Configuration in file "config-F-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 215.7656463610268 Forces: 1 -4.26448310e+01 -5.34612402e+01 -6.95989577e+00 2 5.68918508e+01 -8.77308733e+00 -3.26466655e+01 3 -6.79280576e+01 -6.01123164e+01 -1.01286023e+01 4 -2.72262053e+01 -9.13629176e+00 2.57232566e+01 5 -6.34665304e+01 -3.80009423e+01 -7.55391873e+01 6 1.04327088e+01 4.23131738e-01 -1.04669983e+01 7 8.35492411e+01 5.72314925e+00 5.84599055e+01 8 5.93872223e+01 -1.19998610e+01 -1.51312169e+01 9 -3.64444982e+01 5.93456702e+01 -2.55733219e+01 10 8.27079426e-02 1.21038655e+01 -7.66554102e+00 11 -1.21069414e+02 -4.14765181e+01 6.88495668e+00 12 -1.81836409e+01 3.51587223e+01 -2.83838749e+01 13 2.43198116e+01 2.35225817e+01 -6.94810495e+01 14 1.70605272e-01 1.08486563e+00 -1.19937499e+00 15 1.87651741e+01 7.24496237e+00 -9.32134974e+00 16 1.12336326e+02 1.01281135e+02 -6.56241148e+01 17 -8.21808817e+00 -1.45229024e+01 -3.06291688e+00 18 -2.52002342e+02 -4.70777806e+01 -1.47333707e+02 19 -7.41176059e+00 -1.33038591e+01 1.09021042e+01 20 -2.05249003e+01 -1.19761811e+01 2.17720922e+01 21 4.79286634e+01 -7.97170427e+01 8.63075154e+00 22 6.70485832e+01 -4.25012780e+01 -3.79243778e+00 23 1.94735305e+01 -1.20119301e+01 2.02387501e+01 24 1.26149934e+02 -4.59847674e+01 2.64572016e+02 25 -1.27261333e+01 -3.82654751e+01 -2.34371729e+01 26 -3.41146165e+01 4.19691045e+01 6.26211438e+01 27 1.59619219e+01 3.99148856e+00 3.70175700e+01 28 -3.83756190e+01 5.10878061e+01 2.87796150e+01 29 5.53095602e+01 1.44770515e+02 -6.56053623e+01 30 3.30177900e+01 1.53569181e+01 -2.69609569e+01 31 5.89764590e+01 -1.74139992e+01 4.02066815e+01 32 -3.94654527e+01 4.26715566e+01 4.25049030e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rh (Configuration in file "config-T-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 215.7656463610268 Forces: 1 -4.26448310e+01 -5.34612402e+01 -6.95989577e+00 2 5.68918508e+01 -8.77308733e+00 -3.26466655e+01 3 -6.79280576e+01 -6.01123164e+01 -1.01286023e+01 4 -2.72262053e+01 -9.13629176e+00 2.57232566e+01 5 -6.34665304e+01 -3.80009423e+01 -7.55391873e+01 6 1.04327088e+01 4.23131738e-01 -1.04669983e+01 7 8.35492411e+01 5.72314925e+00 5.84599055e+01 8 5.93872223e+01 -1.19998610e+01 -1.51312169e+01 9 -3.64444982e+01 5.93456702e+01 -2.55733219e+01 10 8.27079426e-02 1.21038655e+01 -7.66554102e+00 11 -1.21069414e+02 -4.14765181e+01 6.88495668e+00 12 -1.81836409e+01 3.51587223e+01 -2.83838749e+01 13 2.43198116e+01 2.35225817e+01 -6.94810495e+01 14 1.70605272e-01 1.08486563e+00 -1.19937499e+00 15 1.87651741e+01 7.24496237e+00 -9.32134974e+00 16 1.12336326e+02 1.01281135e+02 -6.56241148e+01 17 -8.21808817e+00 -1.45229024e+01 -3.06291688e+00 18 -2.52002342e+02 -4.70777806e+01 -1.47333707e+02 19 -7.41176059e+00 -1.33038591e+01 1.09021042e+01 20 -2.05249003e+01 -1.19761811e+01 2.17720922e+01 21 4.79286634e+01 -7.97170427e+01 8.63075154e+00 22 6.70485832e+01 -4.25012780e+01 -3.79243778e+00 23 1.94735305e+01 -1.20119301e+01 2.02387501e+01 24 1.26149934e+02 -4.59847674e+01 2.64572016e+02 25 -1.27261333e+01 -3.82654751e+01 -2.34371729e+01 26 -3.41146165e+01 4.19691045e+01 6.26211438e+01 27 1.59619219e+01 3.99148856e+00 3.70175700e+01 28 -3.83756190e+01 5.10878061e+01 2.87796150e+01 29 5.53095602e+01 1.44770515e+02 -6.56053623e+01 30 3.30177900e+01 1.53569181e+01 -2.69609569e+01 31 5.89764590e+01 -1.74139992e+01 4.02066815e+01 32 -3.94654527e+01 4.26715566e+01 4.25049030e+01 MIXED STRUCTURE (pbc=False)-- Species = Ni Rh (Configuration in file "config-F-NiRh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 138.16163233725538 Forces: 1 -1.18581121e+02 -1.13546373e+02 -1.87997079e+01 2 9.92275825e+01 1.03914221e+02 -3.91491194e+01 3 4.34108387e+01 -8.55356274e+01 -5.69751276e+01 4 -4.02621949e+01 1.62182059e+01 -1.62334450e+01 5 -1.20949555e+01 -2.46555678e+01 -4.26086582e+01 6 1.08426220e+01 -1.62925540e+01 -2.55175553e+01 7 2.69092383e+01 -1.38896509e+01 1.90103633e+01 8 -5.04327575e+00 2.04004288e+01 2.50737647e+01 9 -1.94694346e+01 -4.09125420e+01 -5.22098290e+01 10 -3.85339014e+01 6.37993513e+00 -5.48164936e+01 11 1.02558995e+02 -9.88006526e+01 -4.05613200e+01 12 -8.38071317e+01 1.18079306e+02 3.15470023e+00 13 -5.54777252e-03 3.35797514e+00 -1.75962470e+01 14 9.11069074e+00 4.03205174e+01 -3.26949613e+01 15 2.53032280e+00 -1.47812828e+01 5.18748535e+01 16 4.77396411e+01 1.17225510e+01 4.59501285e+01 17 -7.51858368e+01 -3.33864991e+01 5.11090265e+01 18 6.48877899e+01 8.01623193e+01 4.69676973e+01 19 -1.52006669e+00 -1.29013686e+01 2.38916670e+01 20 -8.70628766e+00 -2.26830816e+00 1.87620959e+01 21 -6.56468019e+00 -2.98947330e+01 -2.93130090e+01 22 5.98317154e+01 -1.61561343e+01 -7.23057086e+01 23 5.67354662e+01 -6.01401927e+01 4.17819932e+01 24 -1.25906608e+02 -1.08693949e+01 1.34891988e+01 25 -4.29470403e+01 3.56009669e+00 3.67172283e+01 26 3.73321344e+01 5.77822843e+01 1.10052843e+01 27 -2.54408295e+01 -3.98686433e+00 3.87085345e+01 28 -3.17032116e+01 3.11607960e+00 4.35548890e+01 29 2.42514459e+01 1.38650300e+00 -3.28799725e+01 30 5.84115772e+00 5.97462896e+00 -2.67534389e+00 31 4.35734666e+01 9.92554398e+01 5.91964119e+01 32 9.89016587e-01 6.38725355e+00 4.08866108e+00 MIXED STRUCTURE (pbc=True)-- Species = Ni Rh (Configuration in file "config-T-NiRh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 276.82720257401644 Forces: 1 -1.33033627e+02 -1.23035011e+02 -2.02160019e+01 2 1.14668000e+02 1.17061643e+02 -3.22577084e+01 3 5.28673303e+01 -5.95682103e+01 -7.76763741e+01 4 -3.58450439e+01 1.56029652e+01 -1.71448337e+01 5 -1.28063283e+01 -2.30610433e+01 -4.03840254e+01 6 5.70352498e+00 -2.09852185e+01 -2.10169706e+01 7 2.65870526e+01 -1.29887540e+01 1.93658187e+01 8 -3.62024846e+00 2.23551710e+01 2.71392804e+01 9 1.21354354e+01 -7.32107237e+01 -6.70148464e+01 10 -3.67588106e+01 6.19740123e+00 -5.28445483e+01 11 1.19019529e+02 -1.19095452e+02 -4.19653566e+01 12 -8.02962618e+01 1.32065712e+02 1.68969528e+01 13 3.85738476e+00 2.19772208e+00 -5.14808836e+00 14 -3.96861436e+01 7.14426373e+01 -5.25728487e+01 15 -9.02875425e+00 -2.32586494e+01 6.18866322e+01 16 5.01799194e+01 7.97866519e+00 4.71616272e+01 17 -8.10336245e+01 -2.88090595e+01 5.37289733e+01 18 6.71929319e+01 8.94068334e+01 5.12381548e+01 19 2.79818573e+00 -7.60649570e+00 2.65269686e+01 20 5.97427215e+01 -1.04040442e+00 6.26179011e+01 21 -4.04979476e+00 -2.18842787e+01 -4.14593970e+01 22 -1.29241700e+01 -2.02509947e+01 -1.31161945e+02 23 6.10869454e+01 -6.27020565e+01 4.64301476e+01 24 -1.33059759e+02 -9.27827934e+00 1.58042452e+01 25 -3.50380882e+01 6.96605599e+00 3.47697498e+01 26 5.22004776e+01 3.21255302e+01 2.15766682e+01 27 -3.16670720e+01 -4.83641277e+00 2.75806727e+01 28 -3.63050744e+01 1.33934680e+00 6.12942075e+01 29 2.58372437e+01 -5.86096919e-01 -3.57630782e+01 30 -7.23923884e+00 3.52748946e+00 -6.36031128e+00 31 3.80691653e+01 1.09285438e+02 6.00329086e+01 32 4.46192584e-01 -5.35547059e+00 8.93542515e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.