!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 Supported species : Al Cu Fe Mg Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.20862857768674 Forces: 1 -7.70791051e+00 -1.58808254e+01 -1.18154686e+01 2 -7.46162338e+00 4.21495733e+00 -1.59840479e+01 3 7.11864968e+00 -1.78308615e+01 -4.44203880e+00 4 -1.11482964e+01 1.33450932e+01 7.99917171e+00 5 7.54897170e-01 -2.03800500e+01 -3.55760116e+00 6 1.47056895e+01 3.17849719e-01 -1.45638984e+01 7 6.07015225e+00 -2.03372179e+01 -1.53394968e+01 8 -7.31558989e+00 -1.63141837e+01 3.05097204e+00 9 -1.44626812e+01 -6.78469336e+00 -2.66251836e+01 10 4.19405973e+00 3.86728557e+01 -3.49606789e+01 11 -1.43589885e+01 -2.42198127e+01 8.18769206e+00 12 -1.72140019e+01 1.97641023e+01 5.89833616e+00 13 -1.96117017e+01 -3.58988670e+01 -4.30155597e+01 14 1.60903833e+01 4.90372156e+01 -1.47686912e+01 15 5.57023131e+01 -2.61101369e+01 2.62427011e+01 16 -1.40142255e+00 4.41745538e+01 1.55652592e+01 17 -2.22215776e+01 -1.75136054e+01 -5.24903568e+00 18 6.83558729e+00 1.67139953e+01 -2.40942503e+00 19 1.15862128e+01 -1.38336840e+01 1.00659134e+01 20 -1.17649966e+01 9.90296529e+00 1.58272539e+01 21 -1.29623522e+01 -1.46809732e+01 1.86134831e+00 22 2.15263324e+01 1.43751783e+01 1.30326294e+01 23 1.35142290e+01 -6.23042180e+00 1.13905886e+01 24 -5.08500030e+00 8.27231796e+00 1.38411658e+01 25 -2.19506840e+01 -6.37564837e+00 1.08933026e+00 26 -6.95309954e+00 3.06879759e+01 -7.69647740e+00 27 2.09332676e+01 -4.51358138e+01 2.49689654e+01 28 -3.64976621e+01 3.21099991e+01 -1.71733242e+00 29 -6.85390531e+00 -1.39954729e+01 6.30916724e+00 30 1.83944454e+01 2.37598904e+01 -5.30156847e+00 31 1.73393387e+01 -1.82219842e+01 1.93924953e+01 32 1.02059357e+01 1.43953023e+01 2.27235143e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.20862857768674 Forces: 1 -7.70791051e+00 -1.58808254e+01 -1.18154686e+01 2 -7.46162338e+00 4.21495733e+00 -1.59840479e+01 3 7.11864968e+00 -1.78308615e+01 -4.44203880e+00 4 -1.11482964e+01 1.33450932e+01 7.99917171e+00 5 7.54897170e-01 -2.03800500e+01 -3.55760116e+00 6 1.47056895e+01 3.17849719e-01 -1.45638984e+01 7 6.07015225e+00 -2.03372179e+01 -1.53394968e+01 8 -7.31558989e+00 -1.63141837e+01 3.05097204e+00 9 -1.44626812e+01 -6.78469336e+00 -2.66251836e+01 10 4.19405973e+00 3.86728557e+01 -3.49606789e+01 11 -1.43589885e+01 -2.42198127e+01 8.18769206e+00 12 -1.72140019e+01 1.97641023e+01 5.89833616e+00 13 -1.96117017e+01 -3.58988670e+01 -4.30155597e+01 14 1.60903833e+01 4.90372156e+01 -1.47686912e+01 15 5.57023131e+01 -2.61101369e+01 2.62427011e+01 16 -1.40142255e+00 4.41745538e+01 1.55652592e+01 17 -2.22215776e+01 -1.75136054e+01 -5.24903568e+00 18 6.83558729e+00 1.67139953e+01 -2.40942503e+00 19 1.15862128e+01 -1.38336840e+01 1.00659134e+01 20 -1.17649966e+01 9.90296529e+00 1.58272539e+01 21 -1.29623522e+01 -1.46809732e+01 1.86134831e+00 22 2.15263324e+01 1.43751783e+01 1.30326294e+01 23 1.35142290e+01 -6.23042180e+00 1.13905886e+01 24 -5.08500030e+00 8.27231796e+00 1.38411658e+01 25 -2.19506840e+01 -6.37564837e+00 1.08933026e+00 26 -6.95309954e+00 3.06879759e+01 -7.69647740e+00 27 2.09332676e+01 -4.51358138e+01 2.49689654e+01 28 -3.64976621e+01 3.21099991e+01 -1.71733242e+00 29 -6.85390531e+00 -1.39954729e+01 6.30916724e+00 30 1.83944454e+01 2.37598904e+01 -5.30156847e+00 31 1.73393387e+01 -1.82219842e+01 1.93924953e+01 32 1.02059357e+01 1.43953023e+01 2.27235143e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10.265903453182352 Forces: 1 -9.69606113e+00 -8.64148409e+00 -2.78459309e+00 2 7.86344929e+00 4.76915817e+00 -1.04663917e+01 3 8.89180723e+00 -2.86071687e+01 -2.14104088e+01 4 -1.66459533e+01 -3.72299726e+00 7.59946951e+00 5 -1.39403379e+01 -1.45065046e+01 -1.14274376e+01 6 1.64151575e+01 1.74964462e+01 -1.72821914e+01 7 8.48034068e+00 -1.53187488e+01 1.91614141e+01 8 -3.74197082e+00 9.66772594e+00 8.60018252e+00 9 -9.18026719e+00 3.81659664e+00 -1.11143638e+01 10 7.00535400e+00 7.72742199e+00 -6.79841080e-01 11 5.83596098e+00 1.45023898e+01 -5.74307241e+00 12 -1.50321560e+00 2.55961814e+00 -2.90229401e+00 13 -5.25382642e+00 -2.99555469e+00 -5.88713342e+00 14 8.12052044e-01 1.14216949e+01 -7.52102901e+00 15 7.38366405e+00 -7.68000354e+00 7.48775665e+00 16 -2.24950409e+00 9.77303972e+00 -1.37795791e+01 17 -1.29733370e+01 -1.61696093e+01 -9.97432699e+00 18 1.94086512e+00 1.58661820e+01 2.55019235e+01 19 -1.92038686e+00 -4.25069439e+00 6.59877782e+00 20 -2.49747421e+00 8.49697968e+00 1.68620995e+01 21 1.08353534e+01 -3.33649313e+00 2.83841457e+00 22 1.29209042e+01 -2.46582965e+01 -2.44295910e+01 23 2.56677849e+00 -2.54492368e+00 1.96980392e+00 24 -1.33732127e+01 -1.20566940e+01 1.12184453e+01 25 -9.46825241e+00 -1.23018416e+01 -5.53473557e+00 26 -1.87662977e+01 3.00426868e+01 -2.82219711e+01 27 -6.21618052e+00 -2.34946391e+01 1.50499018e+01 28 -5.42296228e+00 1.38106529e+01 1.01990539e+01 29 3.82788177e+00 -2.00269349e+01 -2.48467932e+01 30 8.36261432e+00 6.53064798e+00 -8.29409793e-01 31 1.41934306e+01 2.10416071e+01 2.72750744e+01 32 1.55136265e+01 2.27897403e+01 4.44728454e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10.265903453182352 Forces: 1 -9.69606113e+00 -8.64148409e+00 -2.78459309e+00 2 7.86344929e+00 4.76915817e+00 -1.04663917e+01 3 8.89180723e+00 -2.86071687e+01 -2.14104088e+01 4 -1.66459533e+01 -3.72299726e+00 7.59946951e+00 5 -1.39403379e+01 -1.45065046e+01 -1.14274376e+01 6 1.64151575e+01 1.74964462e+01 -1.72821914e+01 7 8.48034068e+00 -1.53187488e+01 1.91614141e+01 8 -3.74197082e+00 9.66772594e+00 8.60018252e+00 9 -9.18026719e+00 3.81659664e+00 -1.11143638e+01 10 7.00535400e+00 7.72742199e+00 -6.79841080e-01 11 5.83596098e+00 1.45023898e+01 -5.74307241e+00 12 -1.50321560e+00 2.55961814e+00 -2.90229401e+00 13 -5.25382642e+00 -2.99555469e+00 -5.88713342e+00 14 8.12052044e-01 1.14216949e+01 -7.52102901e+00 15 7.38366405e+00 -7.68000354e+00 7.48775665e+00 16 -2.24950409e+00 9.77303972e+00 -1.37795791e+01 17 -1.29733370e+01 -1.61696093e+01 -9.97432699e+00 18 1.94086512e+00 1.58661820e+01 2.55019235e+01 19 -1.92038686e+00 -4.25069439e+00 6.59877782e+00 20 -2.49747421e+00 8.49697968e+00 1.68620995e+01 21 1.08353534e+01 -3.33649313e+00 2.83841457e+00 22 1.29209042e+01 -2.46582965e+01 -2.44295910e+01 23 2.56677849e+00 -2.54492368e+00 1.96980392e+00 24 -1.33732127e+01 -1.20566940e+01 1.12184453e+01 25 -9.46825241e+00 -1.23018416e+01 -5.53473557e+00 26 -1.87662977e+01 3.00426868e+01 -2.82219711e+01 27 -6.21618052e+00 -2.34946391e+01 1.50499018e+01 28 -5.42296228e+00 1.38106529e+01 1.01990539e+01 29 3.82788177e+00 -2.00269349e+01 -2.48467932e+01 30 8.36261432e+00 6.53064798e+00 -8.29409793e-01 31 1.41934306e+01 2.10416071e+01 2.72750744e+01 32 1.55136265e+01 2.27897403e+01 4.44728454e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.15310559162067 Forces: 1 -1.03733842e+01 -1.45662327e+01 -5.68805675e+00 2 1.90016511e+01 7.35952125e+00 -1.25189931e+01 3 -1.26282823e+01 -2.97856349e+00 -1.12463941e+01 4 -2.62498574e+01 -3.35439791e+01 8.77031652e+00 5 1.30270118e+01 -1.20949554e+01 -4.47595494e+00 6 7.53550763e+00 -9.24051064e+00 -9.19560279e+00 7 3.45884677e+01 -7.92192739e+01 -4.68989901e+01 8 -6.81960476e+01 1.04572628e+01 -4.34192703e+01 9 -2.17880451e+01 8.60298225e+00 -1.55685012e+01 10 1.92090716e+01 1.44584379e+01 -2.12120492e+01 11 3.10291732e+01 -3.03382938e+01 -4.08994880e+01 12 -6.72136091e+01 2.19310795e+01 -1.48131714e+01 13 -3.49611236e+01 -3.58086910e+00 -3.07025548e+01 14 3.02296811e+01 7.22652829e+01 -7.15264868e+01 15 2.06032966e+01 -9.01487309e+01 6.10754315e+01 16 -2.46907167e+01 2.37169553e+01 8.11058696e+00 17 -7.82875638e+00 -8.64343385e+00 -6.71493625e+00 18 1.92678995e+01 -7.10108297e+01 -1.02495987e+02 19 -1.15550400e+01 -6.46489460e+00 2.52212900e+01 20 -3.80573241e+01 -3.40812474e+01 6.50466318e+01 21 1.36466852e+01 -1.08636061e+01 -5.90895827e+00 22 5.10696518e+01 6.45936592e+01 7.54637129e+01 23 6.79198957e+00 -5.21863417e+00 6.38578229e+00 24 1.62433275e+01 -1.33989655e+01 2.62171311e+01 25 -3.07334438e+01 3.92043705e+01 -2.23934165e+01 26 4.80877170e+01 4.00650552e+01 7.99560457e+01 27 -1.13753449e+00 8.32632119e+01 9.00959713e+01 28 3.81443289e-01 -4.19944210e-01 -5.63114240e-01 29 -8.92960403e+00 -3.20082769e+00 -3.73531288e+01 30 2.19663443e+01 2.66522264e+01 2.33905292e+01 31 3.70818006e+01 -2.32471395e+01 1.20193337e+01 32 -2.54179508e+01 3.96908867e+01 2.18422916e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.15310559162067 Forces: 1 -1.03733842e+01 -1.45662327e+01 -5.68805675e+00 2 1.90016511e+01 7.35952125e+00 -1.25189931e+01 3 -1.26282823e+01 -2.97856349e+00 -1.12463941e+01 4 -2.62498574e+01 -3.35439791e+01 8.77031652e+00 5 1.30270118e+01 -1.20949554e+01 -4.47595494e+00 6 7.53550763e+00 -9.24051064e+00 -9.19560279e+00 7 3.45884677e+01 -7.92192739e+01 -4.68989901e+01 8 -6.81960476e+01 1.04572628e+01 -4.34192703e+01 9 -2.17880451e+01 8.60298225e+00 -1.55685012e+01 10 1.92090716e+01 1.44584379e+01 -2.12120492e+01 11 3.10291732e+01 -3.03382938e+01 -4.08994880e+01 12 -6.72136091e+01 2.19310795e+01 -1.48131714e+01 13 -3.49611236e+01 -3.58086910e+00 -3.07025548e+01 14 3.02296811e+01 7.22652829e+01 -7.15264868e+01 15 2.06032966e+01 -9.01487309e+01 6.10754315e+01 16 -2.46907167e+01 2.37169553e+01 8.11058696e+00 17 -7.82875638e+00 -8.64343385e+00 -6.71493625e+00 18 1.92678995e+01 -7.10108297e+01 -1.02495987e+02 19 -1.15550400e+01 -6.46489460e+00 2.52212900e+01 20 -3.80573241e+01 -3.40812474e+01 6.50466318e+01 21 1.36466852e+01 -1.08636061e+01 -5.90895827e+00 22 5.10696518e+01 6.45936592e+01 7.54637129e+01 23 6.79198957e+00 -5.21863417e+00 6.38578229e+00 24 1.62433275e+01 -1.33989655e+01 2.62171311e+01 25 -3.07334438e+01 3.92043705e+01 -2.23934165e+01 26 4.80877170e+01 4.00650552e+01 7.99560457e+01 27 -1.13753449e+00 8.32632119e+01 9.00959713e+01 28 3.81443289e-01 -4.19944210e-01 -5.63114240e-01 29 -8.92960403e+00 -3.20082769e+00 -3.73531288e+01 30 2.19663443e+01 2.66522264e+01 2.33905292e+01 31 3.70818006e+01 -2.32471395e+01 1.20193337e+01 32 -2.54179508e+01 3.96908867e+01 2.18422916e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 176.59156170978625 Forces: 1 -5.12526325e+00 -5.26947473e+00 -5.77108920e+00 2 -4.92147875e+00 7.88035517e-01 -2.25229683e+01 3 -2.23280123e+00 -2.26000856e+01 -3.00028219e+00 4 -1.77938315e+01 1.15887699e+01 -6.85441794e+00 5 4.60944773e+00 -1.10741132e+01 -1.11420208e+01 6 6.16050115e+00 -6.29542025e+00 -1.29095513e+01 7 8.22188446e+00 -6.71074613e+00 4.09418908e-01 8 1.35944067e+01 -7.14936580e+00 -4.39070859e+00 9 -9.59460120e+00 -7.92652238e+00 -1.05267919e+01 10 6.76726488e+00 1.22300721e+01 -1.08231264e+01 11 -8.49836625e+00 1.37287694e+01 -4.35720718e+00 12 -1.23034886e+01 9.12742252e+00 5.25826465e+00 13 2.69765711e+00 4.83783616e+00 -1.67156275e+01 14 4.10483470e+00 5.27669873e+00 -4.75677776e+00 15 1.54065511e+01 6.23198136e+00 -5.79095955e-01 16 -1.30798039e+01 1.47962256e+01 -1.09143816e+01 17 -1.45612799e+01 -1.26135861e+01 9.45164006e+00 18 -1.18976184e+01 -1.18373959e+01 1.33743994e+01 19 -1.02909068e+01 -7.23358936e+00 1.19739082e+01 20 -3.96957794e+00 -2.93940891e+00 7.21046754e+00 21 6.23130747e+00 -1.70288829e+01 -2.98525559e+00 22 1.72378327e+01 -1.61049694e+01 -8.89271237e+00 23 1.42761161e+01 -1.25093373e+01 2.93908270e+00 24 -6.38871958e+00 6.07052459e+00 1.95219980e+01 25 -1.63154932e+01 -7.72908209e+00 -7.04058371e+00 26 5.22877949e+00 1.28883999e+01 -6.13906849e+00 27 -1.49074742e+00 -2.03496735e+00 1.24391351e+01 28 -9.44089362e+00 1.13071151e+01 1.51269116e+01 29 9.61161931e+00 1.08198601e+01 1.26779166e+01 30 2.01636011e+01 1.25711818e+01 1.32908363e+01 31 8.17862208e+00 1.40236226e+01 1.80274244e+01 32 5.41444539e+00 1.07704320e+01 8.62026345e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 176.59156170978625 Forces: 1 -5.12526325e+00 -5.26947473e+00 -5.77108920e+00 2 -4.92147875e+00 7.88035517e-01 -2.25229683e+01 3 -2.23280123e+00 -2.26000856e+01 -3.00028219e+00 4 -1.77938315e+01 1.15887699e+01 -6.85441794e+00 5 4.60944773e+00 -1.10741132e+01 -1.11420208e+01 6 6.16050115e+00 -6.29542025e+00 -1.29095513e+01 7 8.22188446e+00 -6.71074613e+00 4.09418908e-01 8 1.35944067e+01 -7.14936580e+00 -4.39070859e+00 9 -9.59460120e+00 -7.92652238e+00 -1.05267919e+01 10 6.76726488e+00 1.22300721e+01 -1.08231264e+01 11 -8.49836625e+00 1.37287694e+01 -4.35720718e+00 12 -1.23034886e+01 9.12742252e+00 5.25826465e+00 13 2.69765711e+00 4.83783616e+00 -1.67156275e+01 14 4.10483470e+00 5.27669873e+00 -4.75677776e+00 15 1.54065511e+01 6.23198136e+00 -5.79095955e-01 16 -1.30798039e+01 1.47962256e+01 -1.09143816e+01 17 -1.45612799e+01 -1.26135861e+01 9.45164006e+00 18 -1.18976184e+01 -1.18373959e+01 1.33743994e+01 19 -1.02909068e+01 -7.23358936e+00 1.19739082e+01 20 -3.96957794e+00 -2.93940891e+00 7.21046754e+00 21 6.23130747e+00 -1.70288829e+01 -2.98525559e+00 22 1.72378327e+01 -1.61049694e+01 -8.89271237e+00 23 1.42761161e+01 -1.25093373e+01 2.93908270e+00 24 -6.38871958e+00 6.07052459e+00 1.95219980e+01 25 -1.63154932e+01 -7.72908209e+00 -7.04058371e+00 26 5.22877949e+00 1.28883999e+01 -6.13906849e+00 27 -1.49074742e+00 -2.03496735e+00 1.24391351e+01 28 -9.44089362e+00 1.13071151e+01 1.51269116e+01 29 9.61161931e+00 1.08198601e+01 1.26779166e+01 30 2.01636011e+01 1.25711818e+01 1.32908363e+01 31 8.17862208e+00 1.40236226e+01 1.80274244e+01 32 5.41444539e+00 1.07704320e+01 8.62026345e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 596.0548868996914 Forces: 1 -5.15965012e+01 -1.76550716e+01 -4.99767882e+01 2 -3.86183916e+01 -1.58835443e+01 -3.87600015e+01 3 1.89737007e+01 -1.30517949e+01 6.12069924e+01 4 -2.64150750e+01 -6.19761863e+01 2.96539655e+01 5 -1.41819763e+01 -1.35249315e+02 -1.00008683e+02 6 3.60552893e+01 5.58594473e+01 -8.32468064e+01 7 4.00090584e+01 -5.97869357e+01 5.12372559e+01 8 -2.06013339e+00 1.11485745e+02 1.34534669e+02 9 -5.31849546e+01 6.14312333e+01 -1.50123520e+02 10 -1.74535167e+02 1.23960263e+02 -4.35497636e+01 11 1.41309719e+02 -4.67045136e+01 1.24229450e+02 12 -3.30646169e+01 5.33925230e+01 4.79091137e+01 13 1.14464402e+02 -9.88206826e+01 -8.04612205e+01 14 5.34685611e+01 3.40002428e+01 -4.04663591e+01 15 6.32410785e+01 -6.21515019e+01 -9.93827933e+00 16 -1.55339669e+02 3.13083508e+01 -3.75781962e+01 17 -1.08186556e+02 -1.30608844e+02 -1.43298566e+01 18 1.41268583e+02 4.88595867e+01 -6.07773574e+01 19 1.59346214e+01 6.51213876e-02 -2.47165417e+01 20 -1.04325620e+02 3.96324416e+01 1.24789965e+02 21 -2.20697261e+01 -4.16697336e+01 2.91769384e+01 22 6.15594731e+01 1.79015020e+02 -1.56325946e+02 23 1.08013604e+02 -2.28161577e+02 1.17080722e+02 24 -1.26507985e+02 3.99765732e+01 3.22453728e+01 25 -3.14383383e+01 -5.27176655e+01 -3.32815856e+00 26 2.63243895e+01 6.40664712e+01 -5.15170863e+01 27 -1.02074819e+02 -5.47206551e+01 1.20507179e+02 28 -4.33206006e+01 3.10537101e+01 4.54116849e+01 29 9.80812513e+01 2.24144651e+01 -1.33925196e+02 30 1.19949269e+02 6.44063802e+01 7.59229697e+01 31 5.39167865e+01 2.11577553e+00 3.24657694e+01 32 -5.64965646e+00 5.61146700e+01 5.26577118e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 596.0548868996914 Forces: 1 -5.15965012e+01 -1.76550716e+01 -4.99767882e+01 2 -3.86183916e+01 -1.58835443e+01 -3.87600015e+01 3 1.89737007e+01 -1.30517949e+01 6.12069924e+01 4 -2.64150750e+01 -6.19761863e+01 2.96539655e+01 5 -1.41819763e+01 -1.35249315e+02 -1.00008683e+02 6 3.60552893e+01 5.58594473e+01 -8.32468064e+01 7 4.00090584e+01 -5.97869357e+01 5.12372559e+01 8 -2.06013339e+00 1.11485745e+02 1.34534669e+02 9 -5.31849546e+01 6.14312333e+01 -1.50123520e+02 10 -1.74535167e+02 1.23960263e+02 -4.35497636e+01 11 1.41309719e+02 -4.67045136e+01 1.24229450e+02 12 -3.30646169e+01 5.33925230e+01 4.79091137e+01 13 1.14464402e+02 -9.88206826e+01 -8.04612205e+01 14 5.34685611e+01 3.40002428e+01 -4.04663591e+01 15 6.32410785e+01 -6.21515019e+01 -9.93827933e+00 16 -1.55339669e+02 3.13083508e+01 -3.75781962e+01 17 -1.08186556e+02 -1.30608844e+02 -1.43298566e+01 18 1.41268583e+02 4.88595867e+01 -6.07773574e+01 19 1.59346214e+01 6.51213876e-02 -2.47165417e+01 20 -1.04325620e+02 3.96324416e+01 1.24789965e+02 21 -2.20697261e+01 -4.16697336e+01 2.91769384e+01 22 6.15594731e+01 1.79015020e+02 -1.56325946e+02 23 1.08013604e+02 -2.28161577e+02 1.17080722e+02 24 -1.26507985e+02 3.99765732e+01 3.22453728e+01 25 -3.14383383e+01 -5.27176655e+01 -3.32815856e+00 26 2.63243895e+01 6.40664712e+01 -5.15170863e+01 27 -1.02074819e+02 -5.47206551e+01 1.20507179e+02 28 -4.33206006e+01 3.10537101e+01 4.54116849e+01 29 9.80812513e+01 2.24144651e+01 -1.33925196e+02 30 1.19949269e+02 6.44063802e+01 7.59229697e+01 31 5.39167865e+01 2.11577553e+00 3.24657694e+01 32 -5.64965646e+00 5.61146700e+01 5.26577118e+01 MIXED STRUCTURE (pbc=False)-- Species = Al Cu Fe Mg Si (Configuration in file "config-F-AlCuFeMgSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 144.85816307533398 Forces: 1 -1.01577646e+01 -1.14156461e+01 -1.63552672e+01 2 -1.92027990e+01 -2.21455349e+01 -1.07709734e+01 3 1.28214131e+01 -2.11598300e+01 -1.72157921e+01 4 -2.54141776e+01 1.61123877e+01 -1.52083615e+01 5 1.30330105e+01 -1.84679375e+01 -1.19428766e-01 6 1.79903106e+01 5.02121920e+00 -2.29605169e+01 7 5.10092991e+00 -1.61674406e+01 3.49852642e+00 8 1.25613176e+01 2.49342128e+01 3.10353756e+00 9 -4.10561974e+01 1.94263769e+00 -2.45265142e+01 10 2.83793062e+01 2.78097544e+01 -7.56618059e+01 11 1.17641427e+01 -2.61221209e+01 1.18667437e+01 12 -4.90683228e+01 1.85234824e+01 4.45051662e+01 13 -1.44814568e+00 1.09616347e+01 2.26833747e+01 14 1.72538549e+01 1.14383348e+01 -1.90339169e+01 15 7.65592277e+00 -1.12925893e+01 8.51677553e-01 16 1.45186509e+01 2.65919531e+01 2.69929979e+01 17 -5.41712821e+01 -5.99760314e+01 -6.90523812e+00 18 2.82328226e+01 1.82467454e+01 3.27600966e+01 19 -2.56022606e+00 -3.37881646e+00 7.03862329e+00 20 8.68234710e+00 3.38813013e+01 3.14927475e+01 21 1.23874542e+01 -2.95970384e+01 -1.18853448e+01 22 1.91105266e+00 6.39423447e+00 3.98205897e+00 23 1.23699951e+01 -9.67892695e+00 9.00425779e+00 24 -6.14207549e+00 9.68651453e+00 1.66691366e+01 25 -2.20475196e+01 7.77272618e+00 -1.38044044e+00 26 3.07888667e+01 1.32552069e+01 -4.87623617e+01 27 -5.18047128e+01 -4.41175056e+01 1.58097507e+01 28 -4.54970663e+01 -3.69603949e+00 3.24468674e+01 29 8.35090564e+00 -7.71323758e+00 -2.35946259e+01 30 1.99018755e+00 3.32343503e+00 1.62442687e+00 31 2.50400560e+01 -3.97831005e+00 9.39167725e+00 32 5.77377427e+01 5.30112247e+01 2.06589208e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Cu Fe Mg Si (Configuration in file "config-T-AlCuFeMgSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 185.88875919067976 Forces: 1 6.07739665e+00 -7.16029227e+00 -2.77363028e+01 2 -2.26910334e+01 -1.91781087e+01 -1.26045879e+01 3 2.43586361e+01 -1.71254492e+01 -2.13757288e+01 4 -5.30772090e+00 4.93861315e+00 -1.58814379e+01 5 3.13986581e+01 -9.40343313e+00 1.59925636e+01 6 8.31211085e+00 9.12070950e+00 -2.03668857e+01 7 -1.16862639e+01 -1.59068391e+01 1.38690787e+00 8 1.20685443e+01 2.45035078e+01 3.30822862e+00 9 -4.09505081e+01 2.08224809e+00 -2.16055252e+01 10 3.03296384e+01 2.70650761e+01 -6.54406406e+01 11 9.41541315e+00 -2.61121487e+01 1.11362189e+01 12 -4.45995941e+01 1.25653128e+00 3.42710735e+01 13 -2.10460094e+00 7.27403671e+00 2.71588523e+01 14 1.96329403e+01 1.79817314e+01 -1.34980806e+01 15 -8.17040900e+00 -6.97632553e+00 3.36256424e+00 16 1.24208000e+01 3.06633190e+01 2.71813232e+01 17 -2.97044777e+01 -1.03997182e+01 1.82554546e+01 18 1.56727029e+01 3.44252005e+00 2.77401313e+01 19 -2.63049007e+01 -1.19511537e+01 -1.00579512e+00 20 2.06664368e+01 3.27653713e+01 2.80479032e+01 21 1.94483353e+01 -1.30161002e+01 -2.17936076e+01 22 -3.51694054e+01 -7.84396526e+00 6.56961134e+00 23 1.22686031e+01 -1.32114014e+01 1.40959835e+01 24 -5.75820120e+00 1.24648896e+01 2.49061566e+01 25 -8.93173413e+00 1.08919732e+01 2.33214898e+00 26 2.37935372e+01 -7.78607847e+00 -6.23246794e+01 27 -4.36905814e+01 -4.05528114e+01 2.49277058e+00 28 -3.52728663e+01 1.06402371e+01 3.57481892e+01 29 9.26119621e+00 -8.79655149e+00 -2.01949797e+01 30 -1.15614058e+01 -1.56037772e+01 4.60654269e-01 31 1.86478625e+01 -6.09414451e+00 2.86195820e+00 32 5.81308911e+01 4.20275343e+01 1.65195573e+01 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory