!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 Supported species : Cu Pb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.094165976744668 Forces: 1 -2.52771901e+00 -6.00296094e+00 -6.34255388e+00 2 -8.67600184e+00 1.41796920e+01 -6.22068092e+00 3 2.78633727e+00 -7.65987142e+00 -1.71295177e+00 4 -4.69136417e+00 5.01824278e+00 2.10540394e+00 5 8.74445645e+00 -1.64720425e+01 -1.29173801e+00 6 4.08363575e+00 2.08913587e+00 -6.65436425e+00 7 3.43690523e+00 -2.11269959e+01 -1.83505241e+01 8 -9.81051696e+00 -9.70698727e+00 3.87989637e+00 9 -3.09696057e+00 -6.41619983e+00 -7.52254362e+00 10 -4.39087552e+00 8.91087938e+00 -1.16284975e+01 11 2.12285752e+00 -8.85861824e+00 -1.18993503e+01 12 -6.07786988e+00 9.30348048e+00 1.83030681e+00 13 -9.33117086e+00 -6.89281104e+00 -3.09923303e+01 14 5.02150274e+00 6.81535706e+00 -3.99494370e+00 15 2.84067001e+01 -1.55652517e+00 1.12313861e+01 16 4.97215063e+00 2.19409034e+01 9.55401204e+00 17 -1.23456292e+01 -7.57836512e+00 -2.84852849e+00 18 7.39747942e+00 8.17046580e+00 2.11061889e+00 19 4.16724041e+00 -8.82439508e+00 5.53970027e+00 20 -4.22236046e+00 5.77165766e+00 5.69621653e+00 21 -1.08660547e+01 -6.29338215e+00 4.34319438e+00 22 1.26730057e+01 1.84481791e+01 1.44246341e+01 23 3.33759521e+00 -8.34205517e-01 6.42914682e+00 24 2.45518127e+00 2.85970582e+00 2.48522550e+00 25 -1.73755907e+01 -3.25714733e+00 9.76293769e+00 26 -4.35579045e+00 1.60314340e+01 -5.23154503e+00 27 8.93987942e+00 -2.40618715e+01 8.15038940e+00 28 -1.96335252e+01 1.69713093e+01 3.39345407e+00 29 -2.29101197e+00 -1.09245350e+01 5.62630933e+00 30 5.54745386e+00 1.11032997e+01 -4.89830093e+00 31 9.55520182e+00 -1.14690525e+01 1.18315132e+01 32 6.04485869e+00 1.03222240e+01 1.11945073e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.094165976744668 Forces: 1 -2.52771901e+00 -6.00296094e+00 -6.34255388e+00 2 -8.67600184e+00 1.41796920e+01 -6.22068092e+00 3 2.78633727e+00 -7.65987142e+00 -1.71295177e+00 4 -4.69136417e+00 5.01824278e+00 2.10540394e+00 5 8.74445645e+00 -1.64720425e+01 -1.29173801e+00 6 4.08363575e+00 2.08913587e+00 -6.65436425e+00 7 3.43690523e+00 -2.11269959e+01 -1.83505241e+01 8 -9.81051696e+00 -9.70698727e+00 3.87989637e+00 9 -3.09696057e+00 -6.41619983e+00 -7.52254362e+00 10 -4.39087552e+00 8.91087938e+00 -1.16284975e+01 11 2.12285752e+00 -8.85861824e+00 -1.18993503e+01 12 -6.07786988e+00 9.30348048e+00 1.83030681e+00 13 -9.33117086e+00 -6.89281104e+00 -3.09923303e+01 14 5.02150274e+00 6.81535706e+00 -3.99494370e+00 15 2.84067001e+01 -1.55652517e+00 1.12313861e+01 16 4.97215063e+00 2.19409034e+01 9.55401204e+00 17 -1.23456292e+01 -7.57836512e+00 -2.84852849e+00 18 7.39747942e+00 8.17046580e+00 2.11061889e+00 19 4.16724041e+00 -8.82439508e+00 5.53970027e+00 20 -4.22236046e+00 5.77165766e+00 5.69621653e+00 21 -1.08660547e+01 -6.29338215e+00 4.34319438e+00 22 1.26730057e+01 1.84481791e+01 1.44246341e+01 23 3.33759521e+00 -8.34205517e-01 6.42914682e+00 24 2.45518127e+00 2.85970582e+00 2.48522550e+00 25 -1.73755907e+01 -3.25714733e+00 9.76293769e+00 26 -4.35579045e+00 1.60314340e+01 -5.23154503e+00 27 8.93987942e+00 -2.40618715e+01 8.15038940e+00 28 -1.96335252e+01 1.69713093e+01 3.39345407e+00 29 -2.29101197e+00 -1.09245350e+01 5.62630933e+00 30 5.54745386e+00 1.11032997e+01 -4.89830093e+00 31 9.55520182e+00 -1.14690525e+01 1.18315132e+01 32 6.04485869e+00 1.03222240e+01 1.11945073e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 300.738945321589 Forces: 1 -2.13728705e+01 -1.88978383e+01 -2.36180276e+01 2 -6.73640830e+00 2.06307846e+00 -1.87123179e+01 3 -7.36520911e-01 -1.62478008e+01 5.04088177e+00 4 -1.13427916e+01 3.17142522e+00 3.86647803e+00 5 5.85050902e-01 -1.78541341e+01 -1.51760406e+01 6 1.83881598e+01 -8.23296199e+00 -1.48589081e+01 7 1.59280826e+01 -1.51957754e+01 2.16041718e+00 8 -1.89042849e+00 9.15992651e-01 8.72187011e+00 9 -1.44062344e+01 -3.58072944e+00 -1.19522353e+01 10 3.78597885e+00 1.09372513e+01 -9.76922587e+00 11 3.91439176e+00 2.10797062e+00 -1.21654071e+00 12 -1.45188654e+01 1.45812317e+01 3.81603895e-01 13 -1.74878772e+01 -6.40798501e+00 -1.06841972e+01 14 4.23016047e+01 5.52366104e+01 -5.16131833e+01 15 1.33672038e+01 -7.23347565e+00 1.94346961e+01 16 -1.16697496e+01 1.18221122e+01 6.97275692e+00 17 -8.74890366e+00 -9.34037188e+00 7.40348717e+00 18 -8.57708071e+00 -7.67140117e+00 4.16008607e-01 19 -4.66603371e+00 -1.30716602e+01 1.09703169e+01 20 -1.18625574e+01 -4.85193840e+00 1.13999201e+01 21 1.80364915e+00 -1.60774146e+01 2.19005965e-01 22 1.63734649e+01 8.85828390e-01 -3.75950533e+00 23 9.57291212e+00 -9.85035726e+00 1.14063644e+01 24 2.01290782e+00 -1.34797354e+00 2.12495391e+01 25 -1.93193247e+01 -5.86712353e+00 -1.39350259e+00 26 8.10433666e+00 1.62610087e+01 -4.36368619e+00 27 1.72416895e+00 9.94956463e-01 2.00577776e+01 28 -1.15277291e+01 1.47004500e+01 1.64769345e+01 29 5.75651861e+00 9.29772941e+00 -5.47646922e+00 30 1.02584265e+01 6.67571281e+00 3.40038066e+00 31 1.18368074e+01 3.66987344e+00 9.96423281e+00 32 -8.50288764e-01 8.40770963e+00 1.30511683e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 300.738945321589 Forces: 1 -2.13728705e+01 -1.88978383e+01 -2.36180276e+01 2 -6.73640830e+00 2.06307846e+00 -1.87123179e+01 3 -7.36520911e-01 -1.62478008e+01 5.04088177e+00 4 -1.13427916e+01 3.17142522e+00 3.86647803e+00 5 5.85050902e-01 -1.78541341e+01 -1.51760406e+01 6 1.83881598e+01 -8.23296199e+00 -1.48589081e+01 7 1.59280826e+01 -1.51957754e+01 2.16041718e+00 8 -1.89042849e+00 9.15992651e-01 8.72187011e+00 9 -1.44062344e+01 -3.58072944e+00 -1.19522353e+01 10 3.78597885e+00 1.09372513e+01 -9.76922587e+00 11 3.91439176e+00 2.10797062e+00 -1.21654071e+00 12 -1.45188654e+01 1.45812317e+01 3.81603895e-01 13 -1.74878772e+01 -6.40798501e+00 -1.06841972e+01 14 4.23016047e+01 5.52366104e+01 -5.16131833e+01 15 1.33672038e+01 -7.23347565e+00 1.94346961e+01 16 -1.16697496e+01 1.18221122e+01 6.97275692e+00 17 -8.74890366e+00 -9.34037188e+00 7.40348717e+00 18 -8.57708071e+00 -7.67140117e+00 4.16008607e-01 19 -4.66603371e+00 -1.30716602e+01 1.09703169e+01 20 -1.18625574e+01 -4.85193840e+00 1.13999201e+01 21 1.80364915e+00 -1.60774146e+01 2.19005965e-01 22 1.63734649e+01 8.85828390e-01 -3.75950533e+00 23 9.57291212e+00 -9.85035726e+00 1.14063644e+01 24 2.01290782e+00 -1.34797354e+00 2.12495391e+01 25 -1.93193247e+01 -5.86712353e+00 -1.39350259e+00 26 8.10433666e+00 1.62610087e+01 -4.36368619e+00 27 1.72416895e+00 9.94956463e-01 2.00577776e+01 28 -1.15277291e+01 1.47004500e+01 1.64769345e+01 29 5.75651861e+00 9.29772941e+00 -5.47646922e+00 30 1.02584265e+01 6.67571281e+00 3.40038066e+00 31 1.18368074e+01 3.66987344e+00 9.96423281e+00 32 -8.50288764e-01 8.40770963e+00 1.30511683e+01 MIXED STRUCTURE (pbc=False)-- Species = Cu Pb (Configuration in file "config-F-CuPb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 226.30961194449532 Forces: 1 -1.57511362e+01 5.02742940e+01 -3.28419686e+01 2 -2.07311325e+02 2.81727417e+02 -1.31920632e+01 3 -1.20763422e+01 -9.39216909e+00 1.53447856e+00 4 -1.65651706e+01 2.88600874e+02 -1.31439783e+02 5 -2.75034337e+00 -3.02015305e+00 -1.71371202e+01 6 3.48067101e+00 -3.98928930e+00 -1.63557489e+01 7 1.47007141e+01 -1.33515728e+01 -8.47771065e+00 8 -1.87214229e+01 1.22317263e+01 -9.00339720e+00 9 7.64555575e+02 -3.58746629e+02 6.50528556e+02 10 -1.83015448e+02 -1.59378827e+02 -6.96045550e+01 11 -1.42357577e+02 -4.31944933e+00 -1.55815272e+02 12 -4.10502780e+01 -1.13776925e+02 -1.30895927e+02 13 -7.79284235e+01 4.75051261e+00 -2.11262973e+01 14 1.50968739e+01 5.28315536e+00 -1.11603873e+01 15 -2.92127870e+01 4.95779860e+00 -2.28991907e+01 16 -9.97428007e+00 1.56867807e+00 1.81515619e+00 17 -2.11616369e+01 -1.34258330e+01 -9.04079784e+00 18 -1.35536475e+01 1.92676243e+01 -2.11158517e+01 19 -1.78448950e+01 -2.28201199e+01 2.19341059e+01 20 -1.23272486e+01 -6.73481711e+00 1.03354800e+01 21 -2.10702793e+00 -2.36136439e+01 -1.27686797e+01 22 1.61998223e+01 8.81147658e+00 8.79094496e-02 23 2.00381986e+01 -1.51451806e+01 1.48233800e+01 24 1.30457469e+01 2.54405560e+01 2.40898971e+01 25 -1.39736078e+01 9.27568349e-01 -5.67717575e+01 26 -2.49423945e+01 6.96614634e+00 -2.22792455e+01 27 -1.95611211e+01 -9.72228114e+00 -2.84813561e+01 28 -1.05334248e+01 3.11869262e+00 6.15077123e+00 29 6.93504466e-01 -1.89013105e+01 -1.01742062e+01 30 2.48410393e+01 2.04530347e+01 -3.05056477e+01 31 2.44266432e+01 -3.06924155e+01 1.20383273e+01 32 -4.35925021e+00 7.26510617e+01 8.77489019e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Pb (Configuration in file "config-T-CuPb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 246.24318439150304 Forces: 1 -1.45608267e+01 -2.32433597e+01 -2.88158044e+01 2 3.98769192e+00 9.45046992e+00 -6.06577966e+00 3 -7.91184137e-01 -6.59491945e+00 9.71433044e+00 4 -8.21077149e+00 2.54335645e+01 2.32618733e+01 5 1.00981907e+01 -2.17128963e+00 -6.05077877e+00 6 1.60821303e+01 -7.75056043e+00 -1.03051070e+01 7 4.36302737e+00 -5.17092155e+00 -7.16848712e+00 8 3.48886190e+00 7.83162733e-01 4.04281523e+00 9 -3.89210926e+00 -3.19314074e+00 4.02724779e+00 10 -2.48827788e+00 -9.36674531e+00 -4.87164925e+00 11 -1.78739714e+01 -4.36623988e+00 -1.88953775e+01 12 -3.66465256e+00 -8.02021426e+00 7.75569139e-01 13 -5.53485568e+00 8.29577648e+00 -1.06625120e+01 14 1.43406013e+01 2.49723618e+00 -9.64010243e+00 15 3.53009750e+00 2.51876715e+00 -3.18539377e+00 16 1.78714428e-01 8.73689975e+00 6.71327158e+00 17 -1.49695341e+01 -8.67445802e+00 -3.38147917e-01 18 -2.56917419e+00 9.44110768e+00 -1.75520271e+00 19 -2.12939355e+01 -1.42707372e+01 1.49562672e+01 20 -1.11727653e+01 -6.18689422e+00 4.56189264e+00 21 -2.55386994e+00 -1.67797177e+01 -1.32131134e+01 22 1.05260260e+01 1.06235178e+01 3.27957825e-01 23 1.84716285e+01 -6.57248235e+00 1.38915786e+01 24 1.10027534e+01 2.79647055e+01 1.79807837e+01 25 -1.01322042e-02 2.81345607e+00 -7.50965503e+00 26 -7.50743267e+00 1.37677168e+01 8.88435392e+00 27 5.27359927e+00 5.33447984e+00 -3.15644780e+00 28 1.94740681e+00 1.20100071e+01 -1.22567083e+00 29 1.24811279e+01 -6.38560375e+00 1.36753558e+01 30 2.23310610e+00 1.10236793e+01 -8.12725739e+00 31 -4.51729357e+00 -1.67898834e+01 1.63179288e+01 32 3.60582306e+00 -5.15737933e+00 1.85526098e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.