!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_CoCr__MO_410167849923_001 Supported species : Co Cr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -50.15844392369779 Forces: 1 -4.47274454e+00 -6.77955127e+00 -7.22025740e+00 2 -1.82783365e+00 4.43054843e+00 -5.13855941e+00 3 2.22082423e+00 -3.80174302e+00 4.10144782e+00 4 -4.50225678e+00 4.51124182e+00 6.59264752e+00 5 3.98465055e+00 -6.41078766e+00 -1.61018888e+00 6 2.19697321e+00 5.78705746e-01 -3.09780197e+00 7 4.16563094e+00 -1.55954914e+01 -1.49958241e+01 8 -1.50850225e+01 -1.46014779e+01 -1.06351262e+00 9 -4.64885964e+00 -9.44002658e-01 -6.17720863e+00 10 -4.83770445e+00 8.77293830e+00 -9.31831000e+00 11 -4.34960038e+00 -6.28590737e+00 2.62063010e+00 12 -3.50691019e+00 6.32403236e+00 -2.52897878e+00 13 -1.82955353e+00 -4.11064091e+00 -2.13617949e+01 14 3.14868711e+00 3.20959500e+00 -9.42122272e-01 15 2.46495357e+01 8.28474664e+00 2.70223337e+00 16 7.16000686e+00 1.65447309e+01 6.76287274e+00 17 -4.14150341e+00 -2.47646710e+00 -2.67138532e+00 18 4.93089125e-03 6.96569205e+00 -9.48081721e+00 19 -4.33240456e-01 -1.12788972e+01 5.85894996e+00 20 -3.99829626e+00 3.03280976e+00 3.50161532e+00 21 -5.87156586e+00 -6.29243663e+00 3.76485951e+00 22 1.14476046e+01 1.03719680e+01 1.20660985e+01 23 1.74058395e+00 -3.25092680e-01 3.35990443e+00 24 4.75049098e+00 3.78604116e+00 6.50153296e+00 25 -7.10959159e+00 -5.92361988e+00 3.17121090e+00 26 -4.11744723e+00 1.08891098e+01 -4.30716251e+00 27 6.40191992e+00 -1.68386275e+01 7.55721705e+00 28 -1.32015393e+01 1.16614938e+01 2.71835111e+00 29 -2.99079749e+00 -3.56310582e+00 6.22007482e+00 30 3.62677772e+00 7.02218283e+00 -4.69380254e+00 31 6.62269342e+00 -8.58195387e+00 9.13862729e+00 32 4.80315716e+00 7.42396616e+00 7.96945321e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -50.15844392369779 Forces: 1 -4.47274454e+00 -6.77955127e+00 -7.22025740e+00 2 -1.82783365e+00 4.43054843e+00 -5.13855941e+00 3 2.22082423e+00 -3.80174302e+00 4.10144782e+00 4 -4.50225678e+00 4.51124182e+00 6.59264752e+00 5 3.98465055e+00 -6.41078766e+00 -1.61018888e+00 6 2.19697321e+00 5.78705746e-01 -3.09780197e+00 7 4.16563094e+00 -1.55954914e+01 -1.49958241e+01 8 -1.50850225e+01 -1.46014779e+01 -1.06351262e+00 9 -4.64885964e+00 -9.44002658e-01 -6.17720863e+00 10 -4.83770445e+00 8.77293830e+00 -9.31831000e+00 11 -4.34960038e+00 -6.28590737e+00 2.62063010e+00 12 -3.50691019e+00 6.32403236e+00 -2.52897878e+00 13 -1.82955353e+00 -4.11064091e+00 -2.13617949e+01 14 3.14868711e+00 3.20959500e+00 -9.42122272e-01 15 2.46495357e+01 8.28474664e+00 2.70223337e+00 16 7.16000686e+00 1.65447309e+01 6.76287274e+00 17 -4.14150341e+00 -2.47646710e+00 -2.67138532e+00 18 4.93089125e-03 6.96569205e+00 -9.48081721e+00 19 -4.33240456e-01 -1.12788972e+01 5.85894996e+00 20 -3.99829626e+00 3.03280976e+00 3.50161532e+00 21 -5.87156586e+00 -6.29243663e+00 3.76485951e+00 22 1.14476046e+01 1.03719680e+01 1.20660985e+01 23 1.74058395e+00 -3.25092680e-01 3.35990443e+00 24 4.75049098e+00 3.78604116e+00 6.50153296e+00 25 -7.10959159e+00 -5.92361988e+00 3.17121090e+00 26 -4.11744723e+00 1.08891098e+01 -4.30716251e+00 27 6.40191992e+00 -1.68386275e+01 7.55721705e+00 28 -1.32015393e+01 1.16614938e+01 2.71835111e+00 29 -2.99079749e+00 -3.56310582e+00 6.22007482e+00 30 3.62677772e+00 7.02218283e+00 -4.69380254e+00 31 6.62269342e+00 -8.58195387e+00 9.13862729e+00 32 4.80315716e+00 7.42396616e+00 7.96945321e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43.291181846518924 Forces: 1 -1.67278351e+01 -7.66518789e+00 -1.81147025e+01 2 -1.75515676e+01 7.73891974e+00 -3.26344973e+01 3 3.00793560e-01 -1.62949112e+01 3.09275841e+01 4 -1.17987077e+01 -5.63463815e+00 -9.47799154e+00 5 2.07232430e+01 -1.89170923e+01 -1.37376343e+01 6 8.33165301e+00 -1.77511490e+01 -1.40240980e+01 7 7.80951356e+00 -3.01689640e+01 -2.34246902e+01 8 9.60221873e+00 4.07573178e+00 1.18063174e+01 9 -1.94679175e+01 -3.45206935e+00 -9.51408928e+00 10 5.34031892e+00 1.56609536e+01 -9.93433507e+00 11 -1.98237413e+00 8.46287641e+00 1.79604222e+01 12 -2.55276765e+00 8.70957949e+00 -1.60582724e+00 13 1.44395022e+00 6.93376564e+00 -1.77468203e+01 14 3.42075052e+00 9.56482577e+00 -4.34557393e+00 15 9.59975522e+00 1.16202681e+01 1.59237384e+01 16 1.64547974e+01 8.25196263e+00 -1.75338688e+01 17 -8.11332585e-01 -7.60276038e-01 1.51646039e+00 18 3.99798597e-01 -5.75010950e+00 1.10771279e+00 19 -1.19360348e+01 -1.16785521e+01 8.44436262e+00 20 -6.39919543e+00 -3.81421620e+00 9.37001518e+00 21 -7.79642357e+00 -1.27955066e+01 3.73123364e+00 22 1.97243217e+01 2.63460276e+01 1.14025127e+01 23 2.46117383e+00 -5.92497345e+00 1.03116698e+01 24 8.09083069e+00 -1.78605094e+01 2.34085945e+01 25 -1.24461053e+01 1.29271303e+01 8.62158879e+00 26 -3.15906349e+01 1.35642531e+01 -1.78665321e+01 27 -3.51360922e+01 -2.74671232e+01 4.41411781e+01 28 -1.82949083e+01 8.24886579e+00 3.66580440e+00 29 1.12855849e+01 -2.02928628e+01 -3.90147763e+01 30 5.26891455e+01 1.70547151e+01 -3.15090261e+01 31 8.98945168e+00 2.08738456e+00 7.86413632e+00 32 7.82459579e+00 4.49808816e+01 5.02811317e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43.291181846518924 Forces: 1 -1.67278351e+01 -7.66518789e+00 -1.81147025e+01 2 -1.75515676e+01 7.73891974e+00 -3.26344973e+01 3 3.00793560e-01 -1.62949112e+01 3.09275841e+01 4 -1.17987077e+01 -5.63463815e+00 -9.47799154e+00 5 2.07232430e+01 -1.89170923e+01 -1.37376343e+01 6 8.33165301e+00 -1.77511490e+01 -1.40240980e+01 7 7.80951356e+00 -3.01689640e+01 -2.34246902e+01 8 9.60221873e+00 4.07573178e+00 1.18063174e+01 9 -1.94679175e+01 -3.45206935e+00 -9.51408928e+00 10 5.34031892e+00 1.56609536e+01 -9.93433507e+00 11 -1.98237413e+00 8.46287641e+00 1.79604222e+01 12 -2.55276765e+00 8.70957949e+00 -1.60582724e+00 13 1.44395022e+00 6.93376564e+00 -1.77468203e+01 14 3.42075052e+00 9.56482577e+00 -4.34557393e+00 15 9.59975522e+00 1.16202681e+01 1.59237384e+01 16 1.64547974e+01 8.25196263e+00 -1.75338688e+01 17 -8.11332585e-01 -7.60276038e-01 1.51646039e+00 18 3.99798597e-01 -5.75010950e+00 1.10771279e+00 19 -1.19360348e+01 -1.16785521e+01 8.44436262e+00 20 -6.39919543e+00 -3.81421620e+00 9.37001518e+00 21 -7.79642357e+00 -1.27955066e+01 3.73123364e+00 22 1.97243217e+01 2.63460276e+01 1.14025127e+01 23 2.46117383e+00 -5.92497345e+00 1.03116698e+01 24 8.09083069e+00 -1.78605094e+01 2.34085945e+01 25 -1.24461053e+01 1.29271303e+01 8.62158879e+00 26 -3.15906349e+01 1.35642531e+01 -1.78665321e+01 27 -3.51360922e+01 -2.74671232e+01 4.41411781e+01 28 -1.82949083e+01 8.24886579e+00 3.66580440e+00 29 1.12855849e+01 -2.02928628e+01 -3.90147763e+01 30 5.26891455e+01 1.70547151e+01 -3.15090261e+01 31 8.98945168e+00 2.08738456e+00 7.86413632e+00 32 7.82459579e+00 4.49808816e+01 5.02811317e+01 MIXED STRUCTURE (pbc=False)-- Species = Co Cr (Configuration in file "config-F-CoCr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 63.69961863449438 Forces: 1 -2.91305355e+01 -3.29352358e+01 1.72554638e+00 2 2.75669925e+01 2.07118392e+01 -1.75830710e+01 3 -2.61100683e-01 -1.12650481e+01 -3.82185810e+00 4 -1.45166035e+01 -1.19649545e+01 -1.18549296e+01 5 -1.28958435e+00 -1.11660742e+01 -1.34782400e+01 6 3.32335772e+01 -2.38893421e+01 -5.56873287e+01 7 3.88271965e+00 -4.41286407e+00 -4.66203559e-01 8 -3.09610705e+01 -2.78654885e+00 3.21406619e+01 9 -2.84568672e+01 -1.76122345e+01 -2.71674609e+01 10 1.33195583e+01 1.64503813e+01 -6.75881365e+00 11 1.62259901e+01 2.01437312e+00 2.32293719e+01 12 -9.14420299e+01 1.33558058e+01 -6.56835434e+01 13 -4.02534879e+00 1.43853621e+00 -2.45337635e+01 14 6.26224387e+00 -1.01157256e+00 -5.80013773e+00 15 1.45417939e+01 3.38191723e+01 3.49621822e+01 16 -6.46060658e+00 9.52370837e+00 1.62325528e+00 17 -4.21765406e+01 -5.15279493e+01 -1.09374738e+01 18 4.17102237e+01 4.65895280e+01 -1.84377788e+01 19 -3.36967785e-01 -9.43007386e+00 1.42183662e+01 20 -1.49894644e+01 1.14909466e+01 3.48981227e+01 21 -4.09382319e+00 -1.19713105e+01 -1.31184750e+01 22 1.12105402e+01 -6.54429361e+00 -1.28909844e+01 23 1.43255053e+01 -1.70727110e+00 1.36495681e+01 24 -3.45856828e+00 -2.23620452e+01 4.27553427e+01 25 1.22190043e+00 6.93770678e+00 8.91436774e+00 26 8.57990389e+01 1.30978625e+01 7.86740736e+01 27 -1.06628222e+01 -2.14898238e+00 6.16572948e+00 28 -2.99490072e+00 9.91774439e-01 2.37913721e+00 29 -1.04137877e+01 1.15690031e+01 -4.07381311e+01 30 2.60371625e+01 1.89226931e+01 -1.53599027e+01 31 1.74837062e+01 3.79649633e+00 2.35787865e+01 32 -1.71503312e+01 1.20259735e+01 2.54035842e+01 MIXED STRUCTURE (pbc=True)-- Species = Co Cr (Configuration in file "config-T-CoCr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 82.82531291734455 Forces: 1 -3.28633314e+01 -3.09029441e+01 1.10539823e+00 2 3.05259754e+01 2.70408361e+01 -3.22676497e+00 3 -1.02231375e+00 -3.31866712e+00 -3.73070604e+00 4 1.82797630e+00 -8.09480802e+00 -1.71742666e+01 5 2.37225798e-01 -9.85629240e+00 -1.08004134e+01 6 2.76777333e+01 -2.72096836e+01 -5.30123576e+01 7 3.35693209e+00 -5.02621254e+00 -9.48679797e-01 8 -3.11808863e+01 1.59052590e+00 3.25873103e+01 9 -2.60561687e+01 -1.58802570e+01 -2.52777456e+01 10 1.88614411e+01 1.16955858e+01 -5.13561449e+00 11 1.85349924e+01 4.06399426e+00 2.27505980e+01 12 -9.54996985e+01 1.26782592e+01 -6.62869210e+01 13 -5.75285803e+00 -7.16075332e-02 -2.29685783e+01 14 6.40685422e+00 1.91608760e+00 -5.94299884e+00 15 1.85904422e+01 2.80292795e+01 3.71170671e+01 16 -7.18814617e+00 -5.06366163e+00 -1.94129127e+00 17 -3.05715985e+01 -5.23211981e+01 -1.10001854e+01 18 3.80726048e+01 4.37228617e+01 -1.57657563e+01 19 3.96372614e+00 -1.21729145e+01 3.96617405e+00 20 -4.92279867e+00 9.37062666e+00 3.19763490e+01 21 -5.45914655e+00 1.60904378e+00 -7.55446396e+00 22 -1.58494365e+01 6.74128204e+00 -1.09510647e+01 23 1.32179257e+01 -3.02375317e+00 1.97664376e+01 24 -6.55814158e+00 -1.97117744e+01 3.95841934e+01 25 -6.15498948e-02 1.86033704e+00 5.55792175e+00 26 8.74297406e+01 1.92307433e+00 7.66812425e+01 27 -1.15436408e+01 -3.62167543e+00 6.31651430e+00 28 -4.02050689e+00 2.33408973e+00 1.52031818e+00 29 -1.01820446e+01 1.22139521e+01 -4.02769061e+01 30 3.19960016e+01 1.81581924e+01 -2.19722559e+01 31 8.14139404e+00 2.23275968e+00 2.15900816e+01 32 -2.01086991e+01 9.09466156e+00 2.34473642e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.