!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtCo__MO_545073984441_001 Supported species : Co Pt 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 = -50.15844392611148 Forces: 1 -4.47274458e+00 -6.77955103e+00 -7.22025739e+00 2 -1.82783384e+00 4.43054865e+00 -5.13855963e+00 3 2.22082439e+00 -3.80174315e+00 4.10144803e+00 4 -4.50225691e+00 4.51124177e+00 6.59264742e+00 5 3.98465069e+00 -6.41078800e+00 -1.61018880e+00 6 2.19697328e+00 5.78705835e-01 -3.09780200e+00 7 4.16563077e+00 -1.55954918e+01 -1.49958244e+01 8 -1.50850227e+01 -1.46014778e+01 -1.06351264e+00 9 -4.64885957e+00 -9.44002770e-01 -6.17720869e+00 10 -4.83770430e+00 8.77293823e+00 -9.31831003e+00 11 -4.34960023e+00 -6.28590724e+00 2.62063019e+00 12 -3.50691027e+00 6.32403250e+00 -2.52897870e+00 13 -1.82955390e+00 -4.11064036e+00 -2.13617948e+01 14 3.14868695e+00 3.20959498e+00 -9.42122283e-01 15 2.46495358e+01 8.28474660e+00 2.70223357e+00 16 7.16000685e+00 1.65447303e+01 6.76287261e+00 17 -4.14150337e+00 -2.47646699e+00 -2.67138532e+00 18 4.93077194e-03 6.96569190e+00 -9.48081706e+00 19 -4.33240629e-01 -1.12788971e+01 5.85894996e+00 20 -3.99829603e+00 3.03280962e+00 3.50161509e+00 21 -5.87156594e+00 -6.29243665e+00 3.76485958e+00 22 1.14476051e+01 1.03719684e+01 1.20660989e+01 23 1.74058385e+00 -3.25092696e-01 3.35990435e+00 24 4.75049105e+00 3.78604122e+00 6.50153297e+00 25 -7.10959166e+00 -5.92362004e+00 3.17121099e+00 26 -4.11744709e+00 1.08891102e+01 -4.30716289e+00 27 6.40192000e+00 -1.68386276e+01 7.55721717e+00 28 -1.32015394e+01 1.16614938e+01 2.71835107e+00 29 -2.99079755e+00 -3.56310588e+00 6.22007451e+00 30 3.62677769e+00 7.02218278e+00 -4.69380243e+00 31 6.62269376e+00 -8.58195382e+00 9.13862739e+00 32 4.80315702e+00 7.42396625e+00 7.96945334e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -50.15844392611148 Forces: 1 -4.47274458e+00 -6.77955103e+00 -7.22025739e+00 2 -1.82783384e+00 4.43054865e+00 -5.13855963e+00 3 2.22082439e+00 -3.80174315e+00 4.10144803e+00 4 -4.50225691e+00 4.51124177e+00 6.59264742e+00 5 3.98465069e+00 -6.41078800e+00 -1.61018880e+00 6 2.19697328e+00 5.78705835e-01 -3.09780200e+00 7 4.16563077e+00 -1.55954918e+01 -1.49958244e+01 8 -1.50850227e+01 -1.46014778e+01 -1.06351264e+00 9 -4.64885957e+00 -9.44002770e-01 -6.17720869e+00 10 -4.83770430e+00 8.77293823e+00 -9.31831003e+00 11 -4.34960023e+00 -6.28590724e+00 2.62063019e+00 12 -3.50691027e+00 6.32403250e+00 -2.52897870e+00 13 -1.82955390e+00 -4.11064036e+00 -2.13617948e+01 14 3.14868695e+00 3.20959498e+00 -9.42122283e-01 15 2.46495358e+01 8.28474660e+00 2.70223357e+00 16 7.16000685e+00 1.65447303e+01 6.76287261e+00 17 -4.14150337e+00 -2.47646699e+00 -2.67138532e+00 18 4.93077194e-03 6.96569190e+00 -9.48081706e+00 19 -4.33240629e-01 -1.12788971e+01 5.85894996e+00 20 -3.99829603e+00 3.03280962e+00 3.50161509e+00 21 -5.87156594e+00 -6.29243665e+00 3.76485958e+00 22 1.14476051e+01 1.03719684e+01 1.20660989e+01 23 1.74058385e+00 -3.25092696e-01 3.35990435e+00 24 4.75049105e+00 3.78604122e+00 6.50153297e+00 25 -7.10959166e+00 -5.92362004e+00 3.17121099e+00 26 -4.11744709e+00 1.08891102e+01 -4.30716289e+00 27 6.40192000e+00 -1.68386276e+01 7.55721717e+00 28 -1.32015394e+01 1.16614938e+01 2.71835107e+00 29 -2.99079755e+00 -3.56310588e+00 6.22007451e+00 30 3.62677769e+00 7.02218278e+00 -4.69380243e+00 31 6.62269376e+00 -8.58195382e+00 9.13862739e+00 32 4.80315702e+00 7.42396625e+00 7.96945334e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 352.8065475137479 Forces: 1 -7.08885414e+01 -3.16008397e+01 -6.45422972e+01 2 -1.88208141e+00 -1.22046793e+01 -8.16353471e+01 3 5.59439003e+01 -3.23389692e+01 6.12222285e+01 4 -5.36143500e+01 -1.85364754e+01 1.24993630e+01 5 -2.32353461e+01 -5.24944528e+01 -5.97753363e+01 6 5.14654317e+01 -1.03931207e+01 -4.51531514e+01 7 3.59012195e+01 -4.79610204e+01 1.46740502e+01 8 3.19553447e+01 -3.37180480e+01 2.72064333e+01 9 -3.52059690e+01 1.85651948e+00 -3.43875165e+01 10 1.52957388e+01 3.79287005e+01 -2.78281440e+01 11 -3.39375999e+01 6.01405537e+01 1.38878531e+00 12 -9.06473875e+00 5.09419016e+01 -2.13092660e+01 13 3.16161993e+01 3.90910764e+01 -7.14668507e+01 14 3.17251415e+00 1.40752869e+01 -9.05159700e+00 15 4.31671786e+01 3.27330198e+01 1.02463221e+01 16 3.05843608e+01 3.73274858e+01 -5.38751451e+01 17 -2.97060903e+01 -1.00688293e+01 2.02207433e+01 18 -5.69924814e+01 -3.74978443e+01 4.10585437e+01 19 1.65236512e+00 -2.40571549e+01 1.60491466e+01 20 -2.07895053e+01 8.37186554e+00 9.73180856e+00 21 -2.32527486e+01 -4.25809351e+01 -5.27398159e+00 22 4.36376109e+01 2.78986287e+01 1.82122217e+01 23 2.68185585e+01 -1.41570350e+01 3.61934073e+01 24 -6.58936242e+00 -8.73818894e+01 7.35506714e+01 25 -4.58459418e+01 -2.44288665e+01 3.85898763e+01 26 -8.11445588e+01 5.30397740e+01 -3.87975179e+01 27 -1.15730373e+02 -6.27967630e+01 1.04316162e+02 28 -1.55515882e+01 8.94500507e+00 8.23731714e+00 29 1.81604189e+01 -4.06268694e+01 -8.64143350e+01 30 1.53401949e+02 1.00083289e+02 -6.67298896e+01 31 6.92950978e+01 -1.93896078e+01 5.11211845e+01 32 1.13633878e+01 1.29800293e+02 1.21722110e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 352.8065475137479 Forces: 1 -7.08885414e+01 -3.16008397e+01 -6.45422972e+01 2 -1.88208141e+00 -1.22046793e+01 -8.16353471e+01 3 5.59439003e+01 -3.23389692e+01 6.12222285e+01 4 -5.36143500e+01 -1.85364754e+01 1.24993630e+01 5 -2.32353461e+01 -5.24944528e+01 -5.97753363e+01 6 5.14654317e+01 -1.03931207e+01 -4.51531514e+01 7 3.59012195e+01 -4.79610204e+01 1.46740502e+01 8 3.19553447e+01 -3.37180480e+01 2.72064333e+01 9 -3.52059690e+01 1.85651948e+00 -3.43875165e+01 10 1.52957388e+01 3.79287005e+01 -2.78281440e+01 11 -3.39375999e+01 6.01405537e+01 1.38878531e+00 12 -9.06473875e+00 5.09419016e+01 -2.13092660e+01 13 3.16161993e+01 3.90910764e+01 -7.14668507e+01 14 3.17251415e+00 1.40752869e+01 -9.05159700e+00 15 4.31671786e+01 3.27330198e+01 1.02463221e+01 16 3.05843608e+01 3.73274858e+01 -5.38751451e+01 17 -2.97060903e+01 -1.00688293e+01 2.02207433e+01 18 -5.69924814e+01 -3.74978443e+01 4.10585437e+01 19 1.65236512e+00 -2.40571549e+01 1.60491466e+01 20 -2.07895053e+01 8.37186554e+00 9.73180856e+00 21 -2.32527486e+01 -4.25809351e+01 -5.27398159e+00 22 4.36376109e+01 2.78986287e+01 1.82122217e+01 23 2.68185585e+01 -1.41570350e+01 3.61934073e+01 24 -6.58936242e+00 -8.73818894e+01 7.35506714e+01 25 -4.58459418e+01 -2.44288665e+01 3.85898763e+01 26 -8.11445588e+01 5.30397740e+01 -3.87975179e+01 27 -1.15730373e+02 -6.27967630e+01 1.04316162e+02 28 -1.55515882e+01 8.94500507e+00 8.23731714e+00 29 1.81604189e+01 -4.06268694e+01 -8.64143350e+01 30 1.53401949e+02 1.00083289e+02 -6.67298896e+01 31 6.92950978e+01 -1.93896078e+01 5.11211845e+01 32 1.13633878e+01 1.29800293e+02 1.21722110e+02 MIXED STRUCTURE (pbc=False)-- Species = Co Pt (Configuration in file "config-F-CoPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 190.8952595346694 Forces: 1 -4.48250190e+01 -4.51083448e+01 -4.72752155e+01 2 5.60652287e+01 3.73287270e+01 -9.54957718e+01 3 4.61230618e+01 -1.19892416e+02 -2.03556362e+01 4 -1.15457294e+02 5.73940410e+01 2.72958705e+01 5 -8.83246869e+00 -6.85700439e+00 -2.39459216e+01 6 3.09905547e+01 1.88886673e+01 -2.30867577e+01 7 1.66707595e+01 -1.96747582e+01 2.47657977e+01 8 -1.78595456e+01 -5.91839836e+01 8.88838308e+01 9 -1.58107408e+01 5.88922295e+00 -5.50337361e+00 10 1.58884146e+01 9.72443074e+00 -1.90528847e+01 11 -1.74035727e+01 4.35392593e+01 -1.14627974e+01 12 -2.95361441e+01 7.19357738e+00 3.98410649e+00 13 -5.20582174e+01 2.15733290e+01 -9.37073125e+01 14 5.13000049e+01 7.08680231e+01 -1.98998274e+01 15 2.86806394e+01 -2.82486128e+01 1.24405187e+01 16 -4.76781136e-01 2.63483631e+01 2.05582214e+01 17 -5.47452525e+01 -4.87879630e+01 3.13927891e+01 18 1.01284622e+02 -7.77456783e+01 7.20694268e+01 19 1.34727763e+01 -1.51046971e+01 2.03588079e+01 20 -7.25605907e+00 3.59678709e-01 5.30935650e+00 21 2.15726015e+01 -2.34949540e+01 2.04299785e+01 22 2.18022233e+01 7.83187663e+00 -8.17459920e+00 23 7.57874799e+00 -1.54643216e+01 1.10146673e+01 24 -6.38439465e+00 4.02895822e+00 1.94926009e+01 25 -7.42803935e+01 1.14116995e+02 -6.00611019e+00 26 1.61197162e+01 1.07982945e+01 1.56992309e+00 27 -1.71740265e+01 3.02683346e+00 1.96362199e+01 28 -8.69480105e+00 -5.23043912e+00 6.78968837e+00 29 4.03727912e+01 2.51687639e+01 -1.50956988e+01 30 1.08961538e+00 1.85671935e+01 -1.28855629e+01 31 1.09858769e+00 -2.23319818e+01 1.23128539e+01 32 6.84364887e-01 4.47892041e+00 3.64281159e+00 MIXED STRUCTURE (pbc=True)-- Species = Co Pt (Configuration in file "config-T-CoPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 275.9226635748763 Forces: 1 8.31854527e-01 -9.90275121e+01 -6.02886602e+01 2 6.98636471e+01 4.30205754e+01 -8.44414895e+01 3 5.34207220e+01 -8.92285481e+01 1.03720078e+01 4 -6.49693279e+01 7.17931332e+01 5.14451981e+01 5 -6.03021821e+00 -7.23952841e+00 -1.96787282e+01 6 -5.38008466e+01 6.38714132e+01 -4.41485839e+01 7 1.47452314e+01 -1.20042819e+01 2.40415663e+01 8 -2.72785388e+01 -5.65361013e+01 8.80929116e+01 9 -9.26145618e+00 4.07413900e+00 -3.35039022e+00 10 3.47501652e+00 -1.78063524e+01 -2.68056184e+01 11 -1.44511064e+01 4.20282738e+01 -1.26947812e+01 12 -4.16942146e+00 -2.75630616e+01 -4.28271703e+00 13 -4.98952490e+01 1.82231744e+01 -9.12263331e+01 14 3.69388808e+01 6.78899450e+01 -2.45289153e+01 15 2.78376041e+01 -3.02045741e+01 1.49849950e+01 16 -1.55326050e+01 -6.75791180e+00 1.46267638e+01 17 -2.10335417e+01 -5.30668120e+01 4.65463256e+01 18 1.02505074e+02 -7.43301117e+01 6.77017507e+01 19 1.52345632e+01 -1.37787024e+01 2.14780386e+01 20 -2.02202245e+01 1.65241410e+00 -1.23027311e+01 21 1.10015046e+01 -3.63224399e-01 4.55069652e+01 22 -4.54263991e+01 1.24525764e+01 5.45287888e+00 23 -5.64376401e+00 -1.13431010e+01 9.20573326e+00 24 -6.37289075e+00 2.94299010e+00 1.87385280e+01 25 -2.24232880e+01 1.40463325e+02 -2.41477523e+01 26 3.09225414e+01 5.91704419e+00 -2.33277639e+01 27 -1.57233115e+01 5.09692635e+00 1.31913659e+01 28 -4.76277929e+00 1.04091009e+01 1.37839777e+01 29 4.08526874e+01 2.45355763e+01 -1.58896305e+01 30 -1.34070920e+01 4.03226110e+00 -1.15477333e+01 31 -7.55757904e+00 -2.49080957e+01 1.41601373e+01 32 3.30312641e-01 5.75505101e+00 -6.67315623e-01 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory