!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 Supported species : Co Cr Fe Mn Ni 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 = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43.29118183901842 Forces: 1 -1.67278347e+01 -7.66518792e+00 -1.81147023e+01 2 -1.75515682e+01 7.73892002e+00 -3.26344979e+01 3 3.00792310e-01 -1.62949109e+01 3.09275844e+01 4 -1.17987073e+01 -5.63463839e+00 -9.47799165e+00 5 2.07232436e+01 -1.89170923e+01 -1.37376348e+01 6 8.33165261e+00 -1.77511491e+01 -1.40240981e+01 7 7.80951385e+00 -3.01689641e+01 -2.34246900e+01 8 9.60221905e+00 4.07573224e+00 1.18063177e+01 9 -1.94679173e+01 -3.45206960e+00 -9.51408941e+00 10 5.34031888e+00 1.56609540e+01 -9.93433506e+00 11 -1.98237102e+00 8.46287968e+00 1.79604232e+01 12 -2.55276770e+00 8.70957965e+00 -1.60582689e+00 13 1.44395014e+00 6.93376520e+00 -1.77468201e+01 14 3.42075060e+00 9.56482603e+00 -4.34557395e+00 15 9.59975513e+00 1.16202682e+01 1.59237387e+01 16 1.64547944e+01 8.25195881e+00 -1.75338705e+01 17 -8.11332513e-01 -7.60276175e-01 1.51646052e+00 18 3.99799190e-01 -5.75010978e+00 1.10771285e+00 19 -1.19360349e+01 -1.16785519e+01 8.44436271e+00 20 -6.39919535e+00 -3.81421613e+00 9.37001550e+00 21 -7.79642352e+00 -1.27955066e+01 3.73123356e+00 22 1.97243216e+01 2.63460273e+01 1.14025129e+01 23 2.46117398e+00 -5.92497332e+00 1.03116696e+01 24 8.09083068e+00 -1.78605096e+01 2.34085944e+01 25 -1.24461058e+01 1.29271310e+01 8.62158861e+00 26 -3.15906349e+01 1.35642535e+01 -1.78665321e+01 27 -3.51360915e+01 -2.74671230e+01 4.41411781e+01 28 -1.82949082e+01 8.24886570e+00 3.66580432e+00 29 1.12855846e+01 -2.02928628e+01 -3.90147762e+01 30 5.26891462e+01 1.70547153e+01 -3.15090267e+01 31 8.98945184e+00 2.08738436e+00 7.86413647e+00 32 7.82459406e+00 4.49808806e+01 5.02811319e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43.29118183901842 Forces: 1 -1.67278347e+01 -7.66518792e+00 -1.81147023e+01 2 -1.75515682e+01 7.73892002e+00 -3.26344979e+01 3 3.00792310e-01 -1.62949109e+01 3.09275844e+01 4 -1.17987073e+01 -5.63463839e+00 -9.47799165e+00 5 2.07232436e+01 -1.89170923e+01 -1.37376348e+01 6 8.33165261e+00 -1.77511491e+01 -1.40240981e+01 7 7.80951385e+00 -3.01689641e+01 -2.34246900e+01 8 9.60221905e+00 4.07573224e+00 1.18063177e+01 9 -1.94679173e+01 -3.45206960e+00 -9.51408941e+00 10 5.34031888e+00 1.56609540e+01 -9.93433506e+00 11 -1.98237102e+00 8.46287968e+00 1.79604232e+01 12 -2.55276770e+00 8.70957965e+00 -1.60582689e+00 13 1.44395014e+00 6.93376520e+00 -1.77468201e+01 14 3.42075060e+00 9.56482603e+00 -4.34557395e+00 15 9.59975513e+00 1.16202682e+01 1.59237387e+01 16 1.64547944e+01 8.25195881e+00 -1.75338705e+01 17 -8.11332513e-01 -7.60276175e-01 1.51646052e+00 18 3.99799190e-01 -5.75010978e+00 1.10771285e+00 19 -1.19360349e+01 -1.16785519e+01 8.44436271e+00 20 -6.39919535e+00 -3.81421613e+00 9.37001550e+00 21 -7.79642352e+00 -1.27955066e+01 3.73123356e+00 22 1.97243216e+01 2.63460273e+01 1.14025129e+01 23 2.46117398e+00 -5.92497332e+00 1.03116696e+01 24 8.09083068e+00 -1.78605096e+01 2.34085944e+01 25 -1.24461058e+01 1.29271310e+01 8.62158861e+00 26 -3.15906349e+01 1.35642535e+01 -1.78665321e+01 27 -3.51360915e+01 -2.74671230e+01 4.41411781e+01 28 -1.82949082e+01 8.24886570e+00 3.66580432e+00 29 1.12855846e+01 -2.02928628e+01 -3.90147762e+01 30 5.26891462e+01 1.70547153e+01 -3.15090267e+01 31 8.98945184e+00 2.08738436e+00 7.86413647e+00 32 7.82459406e+00 4.49808806e+01 5.02811319e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.603527719744054 Forces: 1 -4.78642494e+00 -7.72369471e+00 -7.56085110e+00 2 3.26459388e+00 4.73039914e+00 -5.97065501e+00 3 -4.60290894e+00 -4.51347550e+00 8.86411347e-01 4 -6.97017416e+00 2.93198191e-01 6.70784409e+00 5 7.18220490e+00 -5.15497523e+00 -4.43961665e+00 6 2.76461376e+00 -1.29202853e+00 -2.00443496e+00 7 5.62541914e+00 -1.03797033e+01 -5.46300350e+00 8 -1.53214841e+01 -2.23993410e+00 -1.26442687e+01 9 -7.58436898e+00 -7.76215164e-01 -4.71972081e+00 10 3.45292146e+00 5.76759260e+00 -4.00843682e+00 11 7.50218739e+00 -1.16034938e+01 -1.22263542e+01 12 -1.74386370e+01 8.90017866e+00 -7.16548028e+00 13 -6.63078568e+00 -1.38794483e+00 -7.69555140e+00 14 1.08083670e+01 1.13431748e+01 -1.47456394e+01 15 6.93294881e+00 -2.11145950e+01 -8.47024049e+00 16 -9.28162299e+00 8.41055796e+00 4.19522877e+00 17 -3.12493237e+00 -6.14677401e+00 -3.12318919e+00 18 1.07970696e+01 -1.89181626e+01 -2.54072711e+01 19 -1.05876133e+01 -9.27361433e+00 1.03901916e+01 20 -1.92772718e+01 -1.30654315e+01 2.02039186e+01 21 6.13429395e+00 -8.00734718e+00 -5.59694066e+00 22 1.78126937e+01 1.40731768e+00 1.46768666e+01 23 2.41943416e+00 -1.91771536e+00 1.10739590e-01 24 7.57836336e+00 9.14926305e+00 9.85582080e+00 25 -1.49119523e+01 9.62596106e+00 -7.95449963e+00 26 1.28186443e+01 1.35620832e+01 2.00304889e+01 27 9.79411897e+00 2.44104902e+01 2.59583411e+01 28 -1.22882439e+00 1.47789294e+00 1.07733875e+00 29 -6.83133877e+00 2.66356724e-01 -4.69658014e+00 30 9.17588934e+00 1.86637925e+01 1.60728189e+01 31 1.09970497e+01 -5.90568997e+00 6.55906088e+00 32 -6.48247368e+00 1.14125363e+01 7.16766411e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.603527719744054 Forces: 1 -4.78642494e+00 -7.72369471e+00 -7.56085110e+00 2 3.26459388e+00 4.73039914e+00 -5.97065501e+00 3 -4.60290894e+00 -4.51347550e+00 8.86411347e-01 4 -6.97017416e+00 2.93198191e-01 6.70784409e+00 5 7.18220490e+00 -5.15497523e+00 -4.43961665e+00 6 2.76461376e+00 -1.29202853e+00 -2.00443496e+00 7 5.62541914e+00 -1.03797033e+01 -5.46300350e+00 8 -1.53214841e+01 -2.23993410e+00 -1.26442687e+01 9 -7.58436898e+00 -7.76215164e-01 -4.71972081e+00 10 3.45292146e+00 5.76759260e+00 -4.00843682e+00 11 7.50218739e+00 -1.16034938e+01 -1.22263542e+01 12 -1.74386370e+01 8.90017866e+00 -7.16548028e+00 13 -6.63078568e+00 -1.38794483e+00 -7.69555140e+00 14 1.08083670e+01 1.13431748e+01 -1.47456394e+01 15 6.93294881e+00 -2.11145950e+01 -8.47024049e+00 16 -9.28162299e+00 8.41055796e+00 4.19522877e+00 17 -3.12493237e+00 -6.14677401e+00 -3.12318919e+00 18 1.07970696e+01 -1.89181626e+01 -2.54072711e+01 19 -1.05876133e+01 -9.27361433e+00 1.03901916e+01 20 -1.92772718e+01 -1.30654315e+01 2.02039186e+01 21 6.13429395e+00 -8.00734718e+00 -5.59694066e+00 22 1.78126937e+01 1.40731768e+00 1.46768666e+01 23 2.41943416e+00 -1.91771536e+00 1.10739590e-01 24 7.57836336e+00 9.14926305e+00 9.85582080e+00 25 -1.49119523e+01 9.62596106e+00 -7.95449963e+00 26 1.28186443e+01 1.35620832e+01 2.00304889e+01 27 9.79411897e+00 2.44104902e+01 2.59583411e+01 28 -1.22882439e+00 1.47789294e+00 1.07733875e+00 29 -6.83133877e+00 2.66356724e-01 -4.69658014e+00 30 9.17588934e+00 1.86637925e+01 1.60728189e+01 31 1.09970497e+01 -5.90568997e+00 6.55906088e+00 32 -6.48247368e+00 1.14125363e+01 7.16766411e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mn (Configuration in file "config-F-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = -9.100836664726787 Forces: 1 -1.54319804e+00 -3.05797485e+00 -2.67331567e+00 2 1.13989022e+00 -1.12651202e+00 -6.28496247e+00 3 2.59524710e-01 -8.38628838e+00 -3.57203676e+00 4 -8.75558116e+00 -7.34932753e-01 -1.10860956e+00 5 1.06038624e+00 -1.85178721e+00 -1.16656348e+00 6 2.44556923e+00 -1.23285198e+00 -2.18071735e+00 7 2.49625462e+00 -3.27062686e+00 -2.59264064e+00 8 4.78496609e+00 -3.16980012e+00 -6.88675339e+00 9 -4.76322980e+00 3.25838047e+00 -5.93025171e+00 10 -9.09616481e-01 4.46838696e+00 -3.42835133e+00 11 2.52180128e+00 3.60070055e+00 -3.69915918e+00 12 -7.21468311e+00 5.27698142e+00 -4.63676260e-01 13 1.57180059e+00 -2.96297676e-01 -3.71061292e+00 14 2.73599433e+00 2.48547646e+00 -5.34114883e+00 15 6.89079119e+00 -4.05707720e+00 -3.19092096e+00 16 -2.86724988e+00 6.92104679e+00 -1.00718929e+00 17 -1.07607026e+01 -1.10764158e+01 -6.03530247e+00 18 1.93092424e+00 8.30363191e-01 1.14838871e+00 19 7.82181574e+00 -8.24708769e+00 8.38128659e+00 20 -7.69347650e+00 7.71593606e+00 1.19175246e+01 21 1.73984025e+00 -6.47917935e+00 9.59118623e-01 22 1.02045494e+01 -7.13331089e+00 -2.92286805e+00 23 1.62343148e+00 -1.21559326e+00 9.94614122e-01 24 -2.28636253e+00 -5.96625363e+00 1.03503164e+01 25 -1.02646841e+01 1.36922498e+00 7.82040550e-01 26 -9.91439893e-01 1.03835266e+01 -1.87134705e+00 27 2.04851158e+00 -9.51168074e+00 7.73274730e+00 28 -7.94408607e+00 8.71210495e+00 5.73172528e+00 29 -2.44188994e+00 6.53079148e+00 3.99234728e-01 30 4.75273622e+00 5.62622055e+00 3.91260876e+00 31 8.53768684e+00 4.75626483e+00 6.80369787e+00 32 3.86972591e+00 4.87826516e+00 4.95312381e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mn (Configuration in file "config-T-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = -9.100836664726787 Forces: 1 -1.54319804e+00 -3.05797485e+00 -2.67331567e+00 2 1.13989022e+00 -1.12651202e+00 -6.28496247e+00 3 2.59524710e-01 -8.38628838e+00 -3.57203676e+00 4 -8.75558116e+00 -7.34932753e-01 -1.10860956e+00 5 1.06038624e+00 -1.85178721e+00 -1.16656348e+00 6 2.44556923e+00 -1.23285198e+00 -2.18071735e+00 7 2.49625462e+00 -3.27062686e+00 -2.59264064e+00 8 4.78496609e+00 -3.16980012e+00 -6.88675339e+00 9 -4.76322980e+00 3.25838047e+00 -5.93025171e+00 10 -9.09616481e-01 4.46838696e+00 -3.42835133e+00 11 2.52180128e+00 3.60070055e+00 -3.69915918e+00 12 -7.21468311e+00 5.27698142e+00 -4.63676260e-01 13 1.57180059e+00 -2.96297676e-01 -3.71061292e+00 14 2.73599433e+00 2.48547646e+00 -5.34114883e+00 15 6.89079119e+00 -4.05707720e+00 -3.19092096e+00 16 -2.86724988e+00 6.92104679e+00 -1.00718929e+00 17 -1.07607026e+01 -1.10764158e+01 -6.03530247e+00 18 1.93092424e+00 8.30363191e-01 1.14838871e+00 19 7.82181574e+00 -8.24708769e+00 8.38128659e+00 20 -7.69347650e+00 7.71593606e+00 1.19175246e+01 21 1.73984025e+00 -6.47917935e+00 9.59118623e-01 22 1.02045494e+01 -7.13331089e+00 -2.92286805e+00 23 1.62343148e+00 -1.21559326e+00 9.94614122e-01 24 -2.28636253e+00 -5.96625363e+00 1.03503164e+01 25 -1.02646841e+01 1.36922498e+00 7.82040550e-01 26 -9.91439893e-01 1.03835266e+01 -1.87134705e+00 27 2.04851158e+00 -9.51168074e+00 7.73274730e+00 28 -7.94408607e+00 8.71210495e+00 5.73172528e+00 29 -2.44188994e+00 6.53079148e+00 3.99234728e-01 30 4.75273622e+00 5.62622055e+00 3.91260876e+00 31 8.53768684e+00 4.75626483e+00 6.80369787e+00 32 3.86972591e+00 4.87826516e+00 4.95312381e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -30.553526784325893 Forces: 1 -2.65671190e+01 -1.46433792e+01 -2.60483172e+01 2 5.92649046e+00 1.72561233e+01 -1.74340186e+01 3 1.58969962e+01 -1.63640561e+01 3.03846337e+01 4 -1.48549589e+01 1.54358930e+01 -3.18655224e+00 5 9.05917509e+00 -8.69024914e+00 -7.09954615e+00 6 4.76531897e+00 -5.78949409e+00 -5.18134193e+00 7 5.44028234e+00 -4.60927741e+00 -7.44784466e+00 8 3.55387273e+00 6.48338273e+00 4.90632294e+00 9 -5.54712286e+00 -8.52830484e+00 -1.17174816e+01 10 -7.05033040e+00 6.91105837e+00 -9.33947508e+00 11 -4.95550458e+00 -6.90430282e+00 1.01987737e+01 12 -7.55865709e-01 1.33163788e+01 5.34573912e+00 13 -7.77900332e+00 -1.67781909e+01 -1.56922861e+01 14 2.08186267e+01 1.19485696e+01 -3.62182572e+00 15 5.52605201e+00 3.62327440e+00 -3.10351081e+00 16 3.11181656e-01 1.62308201e+01 1.74915881e+01 17 -1.12347246e+01 -2.59974485e+01 -7.61495417e+00 18 2.56058279e+01 7.28101402e+00 -1.41703647e+01 19 4.49889883e+00 -5.28259901e+00 4.02242510e+00 20 -1.54400870e+01 9.84521178e+00 2.89256837e+01 21 -8.92253954e+00 -5.57625452e+00 5.47790287e+00 22 4.32553588e+00 4.50099677e+00 5.82489305e+00 23 8.12895303e-01 -2.51365050e+00 3.51681105e+00 24 1.12182277e+01 -7.88597347e+00 -4.86838899e-01 25 -4.66167637e+00 2.77424091e+00 1.13695502e+00 26 -5.05661485e+00 3.43645707e+00 -3.62639324e+00 27 -7.73553339e+00 1.00651326e+01 5.26713825e+00 28 -7.97161342e-01 1.50287128e+00 2.04633146e+00 29 -1.04915577e+01 -1.52593890e+01 -5.01789234e+00 30 2.12719642e+01 1.29337595e+01 -1.16173921e+01 31 3.94106264e+00 -7.91286482e+00 6.29942098e+00 32 -1.11226090e+01 9.19025013e+00 2.15614166e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -30.553526784325893 Forces: 1 -2.65671190e+01 -1.46433792e+01 -2.60483172e+01 2 5.92649046e+00 1.72561233e+01 -1.74340186e+01 3 1.58969962e+01 -1.63640561e+01 3.03846337e+01 4 -1.48549589e+01 1.54358930e+01 -3.18655224e+00 5 9.05917509e+00 -8.69024914e+00 -7.09954615e+00 6 4.76531897e+00 -5.78949409e+00 -5.18134193e+00 7 5.44028234e+00 -4.60927741e+00 -7.44784466e+00 8 3.55387273e+00 6.48338273e+00 4.90632294e+00 9 -5.54712286e+00 -8.52830484e+00 -1.17174816e+01 10 -7.05033040e+00 6.91105837e+00 -9.33947508e+00 11 -4.95550458e+00 -6.90430282e+00 1.01987737e+01 12 -7.55865709e-01 1.33163788e+01 5.34573912e+00 13 -7.77900332e+00 -1.67781909e+01 -1.56922861e+01 14 2.08186267e+01 1.19485696e+01 -3.62182572e+00 15 5.52605201e+00 3.62327440e+00 -3.10351081e+00 16 3.11181656e-01 1.62308201e+01 1.74915881e+01 17 -1.12347246e+01 -2.59974485e+01 -7.61495417e+00 18 2.56058279e+01 7.28101402e+00 -1.41703647e+01 19 4.49889883e+00 -5.28259901e+00 4.02242510e+00 20 -1.54400870e+01 9.84521178e+00 2.89256837e+01 21 -8.92253954e+00 -5.57625452e+00 5.47790287e+00 22 4.32553588e+00 4.50099677e+00 5.82489305e+00 23 8.12895303e-01 -2.51365050e+00 3.51681105e+00 24 1.12182277e+01 -7.88597347e+00 -4.86838899e-01 25 -4.66167637e+00 2.77424091e+00 1.13695502e+00 26 -5.05661485e+00 3.43645707e+00 -3.62639324e+00 27 -7.73553339e+00 1.00651326e+01 5.26713825e+00 28 -7.97161342e-01 1.50287128e+00 2.04633146e+00 29 -1.04915577e+01 -1.52593890e+01 -5.01789234e+00 30 2.12719642e+01 1.29337595e+01 -1.16173921e+01 31 3.94106264e+00 -7.91286482e+00 6.29942098e+00 32 -1.11226090e+01 9.19025013e+00 2.15614166e+01 MIXED STRUCTURE (pbc=False)-- Species = Co Cr Fe Mn Ni (Configuration in file "config-F-CoCrFeMnNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23.665598676804997 Forces: 1 -1.37115004e+01 -3.76821494e+00 -1.71595743e+01 2 -1.11455257e+01 2.20801707e+01 -6.54005403e+00 3 1.20266261e+01 -1.25482635e+01 1.04467584e+01 4 -9.77445125e+00 -9.44273901e+00 7.67568130e+00 5 9.74038518e+00 -2.96170817e+01 -9.60684604e+00 6 4.91733753e+00 9.84571531e+00 -1.62100977e+01 7 8.12169975e+00 -1.49057682e+01 9.11238124e+00 8 -1.90162460e+01 -1.60587174e+01 -2.44924868e+01 9 -6.43986062e+00 4.38155879e+00 -1.49191875e+01 10 2.10274552e+00 9.63409494e+00 -7.82973823e+00 11 -9.13214646e+00 -5.31800781e+00 2.17038656e+00 12 -9.54292593e+00 2.48721743e+01 -1.56212129e+01 13 6.73519350e+00 -2.15261248e+00 -1.37155240e+01 14 2.22866659e+00 1.91165203e+00 -1.41553906e+00 15 1.54803001e+01 1.48884725e+01 -1.17477800e+01 16 3.96093409e+00 1.56119767e+01 4.74151454e+00 17 -1.05677316e+01 -4.20799304e+00 -3.58802185e+00 18 -6.58300157e+00 -9.72863896e+00 -4.61884001e+00 19 1.18281012e+01 -1.33644437e+01 1.07649926e+01 20 -1.50993957e+01 8.22864888e+00 5.30137141e+00 21 -3.02623694e+01 -2.06881556e+01 -1.23631452e+01 22 3.13002655e+01 -4.50613189e-01 5.01122632e+00 23 2.57912921e+01 -6.56578655e+00 2.92468449e+01 24 -2.71299067e-01 -6.81130744e-01 1.21614655e+01 25 -2.09878086e+01 -2.37024892e+01 1.39947869e+01 26 1.42561008e+01 4.06241372e+01 -2.05565537e+01 27 8.41225834e+00 -2.66612619e+01 2.84552878e+01 28 -1.93962540e+01 7.75920793e+00 1.28209196e+01 29 4.18396819e+00 2.20536382e+01 1.42059118e+01 30 3.27237514e+00 2.29512015e+00 1.03493585e+00 31 4.26430765e+00 5.15315022e+00 5.42881962e+00 32 1.33079591e+01 1.05222002e+01 7.81131690e+00 MIXED STRUCTURE (pbc=True)-- Species = Co Cr Fe Mn Ni (Configuration in file "config-T-CoCrFeMnNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 45.689062363698206 Forces: 1 -2.27809255e+01 -1.14531967e+01 6.40002690e+00 2 -1.58922988e+01 2.89165686e+01 2.64512751e+00 3 1.33207241e+01 -1.04024675e+01 6.85809117e+00 4 1.78953965e+00 -1.02353505e+01 7.47938865e+00 5 1.32389629e+01 -2.86197763e+01 -6.15999318e+00 6 6.49686063e+00 5.82029250e+00 -1.03220564e+01 7 -5.76017831e-01 -7.39978793e+00 1.24135215e+01 8 -2.12236461e+01 -1.59494007e+01 -2.37251619e+01 9 -5.12953312e+00 2.42366651e+00 -1.09541791e+01 10 6.47399172e+00 8.61914314e+00 -2.89686505e+00 11 -8.61794695e+00 -5.50238737e+00 2.55553790e+00 12 -1.07044680e+00 1.62936408e+01 -1.60087377e+01 13 7.06275988e+00 1.51632082e+00 -7.51152232e+00 14 3.49805016e+00 -7.15498970e+00 -7.89094384e+00 15 2.55789727e+00 1.65385414e+01 -1.14840808e+01 16 4.05956101e+00 1.34615489e+01 6.30158143e+00 17 -6.10039766e+00 1.21344742e+00 -4.27472280e+00 18 -6.56032088e+00 -1.03138139e+01 -4.75905598e+00 19 1.93349194e+01 -9.07935040e+00 -9.23380504e+00 20 -5.30378790e+00 1.26625521e+01 -9.12021722e+00 21 -3.20441080e+01 -1.64566246e+01 -1.35906069e+01 22 2.69512780e+01 -1.30808446e-01 6.42001133e+00 23 2.46061893e+01 -8.08176330e+00 3.10350624e+01 24 -1.42132602e+00 -7.29658678e-01 2.50759011e+00 25 -1.14308912e+01 -2.51537221e+01 1.06578493e+01 26 1.27745687e+01 3.35604725e+01 -1.75944809e+01 27 4.58648106e+00 -2.43062187e+01 2.22003863e+01 28 -1.67289930e+01 1.13325447e+01 7.78949027e+00 29 3.04451152e+00 2.08864644e+01 1.26582706e+01 30 -6.87046232e+00 8.21325907e-01 6.38600818e+00 31 -6.74908047e-01 7.29341703e+00 4.53844883e+00 32 1.26297148e+01 9.60936993e+00 6.68003650e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==170277== Memcheck, a memory error detector ==170277== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==170277== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==170277== Command: python runner2.py MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 ==170277== ==170439== Warning: invalid file descriptor 255988 in syscall close() ==170439== Warning: invalid file descriptor 255989 in syscall close() ==170439== Warning: invalid file descriptor 255990 in syscall close() ==170439== Warning: invalid file descriptor 255991 in syscall close() ==170439== Use --log-fd= to select an alternative log fd. ==170439== Warning: invalid file descriptor 255992 in syscall close() ==170439== Warning: invalid file descriptor 255993 in syscall close() ==170277== Mismatched free() / delete / delete [] ==170277== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==170277== by 0x119B9E39C: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A7154D: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A72C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5BDE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5F5CE: ModelDriverCreateRoutine (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x44A7FF1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A80E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A85762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A35246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x1AE554C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==170277== by 0x1AE692E3: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:792) ==170277== Address 0x426dbe60 is 0 bytes inside a block of size 1,024 alloc'd ==170277== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==170277== by 0x119B9DB21: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A7154D: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A72C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5BDE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5F5CE: ModelDriverCreateRoutine (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x44A7FF1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A80E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A85762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A35246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x1AE554C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==170277== by 0x1AE692E3: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:792) ==170277== ==170277== Mismatched free() / delete / delete [] ==170277== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==170277== by 0x119B98DCD: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A71578: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A72C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5BDE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5F5CE: ModelDriverCreateRoutine (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x44A7FF1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A80E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A85762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A35246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x1AE554C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==170277== by 0x1AE692E3: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:792) ==170277== Address 0x426de5c0 is 0 bytes inside a block of size 1,024 alloc'd ==170277== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==170277== by 0x119B98BAB: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A71578: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A72C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5BDE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x119A5F5CE: ModelDriverCreateRoutine (in /work/07753/dskarls/stampede2/jobs/dskarls/job-12f6cb20-8cab-4f1d-9e07-fcd4fa67720b-007-cd095ac3-3569-4018-8b52-a20d81921fb5/VC_561022993723_003-and-MO_115454747503_001-1641845306/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==170277== by 0x44A7FF1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A80E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A85762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x44A35246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==170277== by 0x1AE554C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==170277== by 0x1AE692E3: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:792) ==170277== ==170277== ==170277== HEAP SUMMARY: ==170277== in use at exit: 2,203,207 bytes in 1,644 blocks ==170277== total heap usage: 162,147 allocs, 160,503 frees, 193,813,728 bytes allocated ==170277== ==170277== LEAK SUMMARY: ==170277== definitely lost: 0 bytes in 0 blocks ==170277== indirectly lost: 0 bytes in 0 blocks ==170277== possibly lost: 198,622 bytes in 101 blocks ==170277== still reachable: 2,004,553 bytes in 1,542 blocks ==170277== suppressed: 32 bytes in 1 blocks ==170277== Rerun with --leak-check=full to see details of leaked memory ==170277== ==170277== For lists of detected and suppressed errors, rerun with: -s ==170277== ERROR SUMMARY: 38 errors from 2 contexts (suppressed: 9737 from 567) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.