!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_001 Supported species : Li Mg random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.7898480268643281 Forces: 1 -7.73572106e-01 -2.18345805e+00 -3.08690892e+00 2 -1.23628299e+00 1.19659245e+00 -1.87751251e+00 3 1.21300701e+00 -1.77955634e+00 -1.55654395e-01 4 -1.90267361e+00 1.76188964e+00 1.38686500e+00 5 2.25445941e-01 -2.80988857e+00 -1.40014572e+00 6 1.46320711e+00 8.88614368e-01 -1.64705027e+00 7 2.35025604e+00 -4.46629325e+00 -2.36009302e+00 8 -3.47935692e+00 -1.38219318e+00 7.88898923e-01 9 -1.89281181e+00 -1.14624267e+00 -2.56134718e+00 10 -1.68731109e+00 4.35145534e+00 -3.57446588e+00 11 1.95313546e+00 -3.58431701e+00 6.74239415e-01 12 -2.62259666e+00 3.39380401e+00 3.76277858e-01 13 1.86722332e+00 -2.28304060e+00 -4.87263482e+00 14 1.45251401e+00 1.50185191e+00 -1.88431280e+00 15 3.97640770e+00 -1.97053531e-01 -6.54839767e-02 16 9.69361554e-01 4.07535351e+00 2.83271368e+00 17 -3.71649307e+00 -2.13946049e+00 -7.74452861e-01 18 2.29374939e+00 2.09781534e+00 -1.25245869e+00 19 7.11953616e-01 -2.68073026e+00 3.07899161e+00 20 -1.45987205e+00 1.61512693e+00 1.84054429e+00 21 -2.07100475e+00 -3.30922425e+00 6.58056648e-01 22 4.28998509e+00 4.26471880e+00 2.02638853e+00 23 1.98358206e+00 -1.61666532e+00 1.57094142e+00 24 -1.11040516e+00 1.52956085e+00 1.08736866e+00 25 -2.72717410e+00 -1.09864209e+00 1.64001002e+00 26 1.04982975e-01 3.16736099e+00 -2.10636636e+00 27 9.49492448e-01 -3.99351811e+00 1.61522402e+00 28 -4.02484563e+00 3.34645413e+00 2.76966755e+00 29 -2.19880058e+00 -2.45747002e+00 4.06615626e-01 30 2.24291436e+00 2.18531852e+00 -1.34615215e-01 31 2.09061831e+00 -1.11110842e+00 1.77113894e+00 32 7.65364150e-01 2.86294534e+00 3.22956042e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.7898480268643281 Forces: 1 -7.73572106e-01 -2.18345805e+00 -3.08690892e+00 2 -1.23628299e+00 1.19659245e+00 -1.87751251e+00 3 1.21300701e+00 -1.77955634e+00 -1.55654395e-01 4 -1.90267361e+00 1.76188964e+00 1.38686500e+00 5 2.25445941e-01 -2.80988857e+00 -1.40014572e+00 6 1.46320711e+00 8.88614368e-01 -1.64705027e+00 7 2.35025604e+00 -4.46629325e+00 -2.36009302e+00 8 -3.47935692e+00 -1.38219318e+00 7.88898923e-01 9 -1.89281181e+00 -1.14624267e+00 -2.56134718e+00 10 -1.68731109e+00 4.35145534e+00 -3.57446588e+00 11 1.95313546e+00 -3.58431701e+00 6.74239415e-01 12 -2.62259666e+00 3.39380401e+00 3.76277858e-01 13 1.86722332e+00 -2.28304060e+00 -4.87263482e+00 14 1.45251401e+00 1.50185191e+00 -1.88431280e+00 15 3.97640770e+00 -1.97053531e-01 -6.54839767e-02 16 9.69361554e-01 4.07535351e+00 2.83271368e+00 17 -3.71649307e+00 -2.13946049e+00 -7.74452861e-01 18 2.29374939e+00 2.09781534e+00 -1.25245869e+00 19 7.11953616e-01 -2.68073026e+00 3.07899161e+00 20 -1.45987205e+00 1.61512693e+00 1.84054429e+00 21 -2.07100475e+00 -3.30922425e+00 6.58056648e-01 22 4.28998509e+00 4.26471880e+00 2.02638853e+00 23 1.98358206e+00 -1.61666532e+00 1.57094142e+00 24 -1.11040516e+00 1.52956085e+00 1.08736866e+00 25 -2.72717410e+00 -1.09864209e+00 1.64001002e+00 26 1.04982975e-01 3.16736099e+00 -2.10636636e+00 27 9.49492448e-01 -3.99351811e+00 1.61522402e+00 28 -4.02484563e+00 3.34645413e+00 2.76966755e+00 29 -2.19880058e+00 -2.45747002e+00 4.06615626e-01 30 2.24291436e+00 2.18531852e+00 -1.34615215e-01 31 2.09061831e+00 -1.11110842e+00 1.77113894e+00 32 7.65364150e-01 2.86294534e+00 3.22956042e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 188.9191436229907 Forces: 1 -5.35303997e+00 -5.43556141e+00 -4.71465827e+00 2 -1.62423503e+01 8.09673638e+00 -2.47653780e+01 3 -1.38662692e+01 -1.85530795e+01 7.46498961e+00 4 -1.39769048e+01 -7.73042823e-01 2.67114083e-01 5 1.53490832e+01 -2.66127750e+01 -1.41269538e+01 6 9.64188458e+00 -9.38667511e+00 -1.37590472e+01 7 8.15418781e+00 -1.12393478e+01 -4.16636682e+00 8 1.18738570e+01 6.59055508e+00 8.90738067e+00 9 -5.58714580e+00 9.11126760e-01 -7.29486406e+00 10 -1.53323084e+00 7.71304901e+00 -7.76107977e+00 11 -1.56600382e+00 3.42644326e+00 -3.37073909e+00 12 -7.94201348e+00 1.05588549e+01 -4.66495034e+00 13 1.12917947e+00 7.17930572e+00 -1.60873029e+01 14 5.69170193e+00 5.93849599e+00 -8.81783261e+00 15 1.62522575e+01 4.86639843e+00 4.70830036e+00 16 -4.95296655e+00 1.28755155e+01 -8.20347795e+00 17 -1.70203166e+01 -1.46117678e+01 -7.38528266e+00 18 3.35285100e+00 1.10759417e+01 -1.23996491e+01 19 4.52130113e-01 -2.33282227e+01 2.49809609e+01 20 -2.12034446e+01 1.50060245e+01 1.35207420e+01 21 7.86955943e+00 -2.26940414e+01 -3.81223979e+00 22 8.25989279e+00 1.07761989e+01 -3.73391102e+00 23 9.90454637e+00 -1.15986822e+01 1.34117787e+01 24 9.23769667e+00 -3.69032709e+00 1.92336075e+01 25 -1.06792269e+01 -2.22156920e+00 7.30714977e+00 26 -5.70505706e+00 1.60617615e+01 -2.04386571e-01 27 -7.00148271e+00 1.33106009e+01 1.19088035e+01 28 -3.14645135e+00 3.72365219e+00 5.46455754e+00 29 -6.14858592e+00 -1.56390413e+01 6.85199261e+00 30 2.53634088e+01 1.85637415e+01 6.57697363e+00 31 7.19723807e+00 1.99023512e+00 5.57662994e+00 32 2.19501515e+00 7.11949594e+00 9.08713908e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 188.9191436229907 Forces: 1 -5.35303997e+00 -5.43556141e+00 -4.71465827e+00 2 -1.62423503e+01 8.09673638e+00 -2.47653780e+01 3 -1.38662692e+01 -1.85530795e+01 7.46498961e+00 4 -1.39769048e+01 -7.73042823e-01 2.67114083e-01 5 1.53490832e+01 -2.66127750e+01 -1.41269538e+01 6 9.64188458e+00 -9.38667511e+00 -1.37590472e+01 7 8.15418781e+00 -1.12393478e+01 -4.16636682e+00 8 1.18738570e+01 6.59055508e+00 8.90738067e+00 9 -5.58714580e+00 9.11126760e-01 -7.29486406e+00 10 -1.53323084e+00 7.71304901e+00 -7.76107977e+00 11 -1.56600382e+00 3.42644326e+00 -3.37073909e+00 12 -7.94201348e+00 1.05588549e+01 -4.66495034e+00 13 1.12917947e+00 7.17930572e+00 -1.60873029e+01 14 5.69170193e+00 5.93849599e+00 -8.81783261e+00 15 1.62522575e+01 4.86639843e+00 4.70830036e+00 16 -4.95296655e+00 1.28755155e+01 -8.20347795e+00 17 -1.70203166e+01 -1.46117678e+01 -7.38528266e+00 18 3.35285100e+00 1.10759417e+01 -1.23996491e+01 19 4.52130113e-01 -2.33282227e+01 2.49809609e+01 20 -2.12034446e+01 1.50060245e+01 1.35207420e+01 21 7.86955943e+00 -2.26940414e+01 -3.81223979e+00 22 8.25989279e+00 1.07761989e+01 -3.73391102e+00 23 9.90454637e+00 -1.15986822e+01 1.34117787e+01 24 9.23769667e+00 -3.69032709e+00 1.92336075e+01 25 -1.06792269e+01 -2.22156920e+00 7.30714977e+00 26 -5.70505706e+00 1.60617615e+01 -2.04386571e-01 27 -7.00148271e+00 1.33106009e+01 1.19088035e+01 28 -3.14645135e+00 3.72365219e+00 5.46455754e+00 29 -6.14858592e+00 -1.56390413e+01 6.85199261e+00 30 2.53634088e+01 1.85637415e+01 6.57697363e+00 31 7.19723807e+00 1.99023512e+00 5.57662994e+00 32 2.19501515e+00 7.11949594e+00 9.08713908e+00 MIXED STRUCTURE (pbc=False)-- Species = Li Mg (Configuration in file "config-F-LiMg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 42.39252353091667 Forces: 1 -6.42539927e-01 -3.20744544e+00 -3.50053068e+00 2 -5.33766924e+00 1.26200317e+00 -1.73330236e+00 3 -1.75117530e-01 -1.52387322e+00 -1.58430142e+00 4 -4.18673527e+00 1.84100889e+00 2.93189794e+00 5 -4.80066111e+00 -9.06743465e+00 -3.69358017e+00 6 8.70429027e+00 6.40991692e+00 -1.19779896e+01 7 6.43604566e+00 -7.64197493e+00 1.08837574e+01 8 2.85376486e-01 1.03306413e+00 -1.67580394e+00 9 -1.70646885e+00 1.70139882e+00 -1.89347227e+00 10 -6.86315463e+00 1.28648478e+01 -6.39103903e+00 11 -1.29559142e+01 -3.79600476e+00 -4.75871623e-01 12 -3.16392668e+00 1.74511127e+00 -1.11223213e+00 13 5.36959488e+00 -5.74622965e+00 -5.31923985e+00 14 2.41047696e+00 6.52514026e+00 -3.40824110e+00 15 8.16649539e+00 2.17300163e-01 6.02264071e+00 16 -2.11865579e+00 -3.49405147e+00 -3.60251239e+00 17 -1.46496865e+01 -2.17966336e+00 -7.89791497e+00 18 1.59826300e+00 7.75191655e-01 -1.75711377e+00 19 8.75982151e+00 -1.44489767e+00 1.11589785e+01 20 -9.60995440e-02 -3.32335127e+00 1.14806864e+00 21 -1.40376697e+00 -5.40684977e+00 1.41367669e+00 22 2.14261563e+00 1.63891747e+00 3.94254592e+00 23 6.18406728e+00 -6.49813378e+00 -1.18220504e-01 24 1.52485822e-01 4.60770151e+00 2.74528945e+00 25 -2.19172536e+00 9.46483501e-02 1.16344108e+00 26 1.21324593e+00 2.87061375e+00 7.72363762e-01 27 -1.34524732e+00 -1.14698531e+00 3.11051423e+00 28 -1.08964015e+00 6.36107489e-01 8.28833615e-01 29 8.71134516e+00 -2.62812930e+00 -2.80709876e+00 30 1.01194213e+00 7.76397947e-01 -1.96116199e-01 31 1.07598398e+00 1.23941697e+00 2.19937181e+00 32 5.04958996e-01 1.08662380e+01 1.08232010e+01 MIXED STRUCTURE (pbc=True)-- Species = Li Mg (Configuration in file "config-T-LiMg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 75.68218468183166 Forces: 1 9.63604742e-01 -2.33573387e+00 -8.75717410e-01 2 -7.68515571e+00 4.26006598e+00 8.41625239e+00 3 4.67005376e-02 2.20563112e+00 -1.14396026e+00 4 -6.18046316e-01 1.07077563e+00 2.42727541e+00 5 -1.13070414e+01 -1.87974546e+00 3.54223551e+00 6 7.70425023e+00 1.00244506e+01 -6.31752141e+00 7 1.85107459e+00 -3.79749936e+00 1.12765180e+01 8 2.10004911e-01 1.05053653e+00 -1.89906798e+00 9 -3.35448170e-01 1.62341139e+00 -5.28361320e-01 10 -5.20615857e+00 8.60411223e+00 3.19378807e+00 11 -1.31857298e+01 -3.04224278e+00 -1.24545333e+00 12 -7.31381072e-01 1.03153647e+00 -1.08695187e+00 13 5.34097398e+00 -5.91818871e+00 -1.37205049e+00 14 3.79919027e+00 -7.47280644e+00 -2.02547930e-02 15 6.24694571e+00 2.04100781e-01 5.81139935e+00 16 -2.06297854e+00 -7.17047279e+00 -3.62331728e+00 17 -2.36593709e+00 2.71304546e+00 -1.25093678e+01 18 1.57023011e+00 1.98736465e-01 -1.23767966e+00 19 1.01660628e+01 2.70296990e+00 -2.04244307e+00 20 1.00789020e+00 -1.71892771e+00 -5.25365265e-01 21 -2.02731437e+00 -3.66585579e+00 3.02146614e-01 22 -3.26284915e-01 1.88132930e+00 4.78617957e+00 23 -2.88204878e+00 -1.10017637e+00 -5.63490218e+00 24 -2.46139185e-01 4.84438721e+00 -3.22580280e+00 25 6.56348425e-01 -8.71705692e-01 1.57800959e+00 26 5.01468963e-01 1.18984663e+00 2.15681508e-01 27 -3.54272581e-01 -6.49034102e-01 3.21891285e+00 28 -2.72387832e-01 -9.25313180e+00 -2.07430091e+00 29 9.57757847e+00 -2.32278828e+00 -2.70422036e+00 30 -1.77596443e+00 4.36971322e-01 1.43573405e-01 31 -3.17470657e-01 7.40523618e-01 1.61761647e+00 32 2.05743550e+00 6.41587857e+00 1.53714940e+00 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory