!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeLee_2010_FeAl__MO_332211522050_001 Supported species : Al Fe 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 = 81.727947380433 Forces: 1 -4.14383668e+00 -9.14143549e+00 -9.45256628e+00 2 -4.45266051e+00 6.28396500e+00 -9.56192444e+00 3 4.38365981e+00 -1.65623399e+01 -7.07411919e+00 4 -1.04069669e+01 6.74890881e+00 3.14907824e+00 5 -1.75363356e+00 -1.53625025e+01 -3.97830411e+00 6 1.03081229e+01 5.44449445e+00 -1.06311086e+01 7 5.74578316e+00 -2.49827757e+01 -1.74281718e+01 8 -9.58145050e+00 -8.82057443e+00 -2.35460530e+00 9 -9.50698555e+00 -7.47403533e+00 -1.52537789e+01 10 -8.15833061e+00 2.22153310e+01 -2.78277052e+01 11 -6.00347623e+00 -1.83447699e+01 2.37122987e+00 12 -1.21482154e+01 1.60139302e+01 2.28443947e+00 13 -2.23420791e+00 -7.32804019e+00 -3.22320626e+01 14 7.71531869e+00 1.04174292e+01 -7.25562337e+00 15 2.95497639e+01 -6.47554886e+00 5.09154665e+00 16 1.32094635e+01 2.12288596e+01 1.27994171e+01 17 -1.50968475e+01 -8.69393612e+00 -3.78681600e+00 18 4.42846712e+00 9.48669177e+00 8.22373650e+00 19 6.80882366e+00 -9.16841542e+00 9.07237118e+00 20 -6.64260653e+00 8.15849059e+00 8.46207660e+00 21 -1.24293364e+01 -1.49762946e+01 4.34625245e+00 22 2.33064757e+01 2.15841616e+01 1.72635938e+01 23 1.21812674e+01 -7.39593553e+00 7.20676574e+00 24 -7.97780229e+00 8.13168340e+00 8.49534459e+00 25 -1.14267258e+01 -6.52042390e+00 5.71012487e+00 26 -6.55273336e+00 1.84225821e+01 -3.84545168e+00 27 9.42523336e+00 -2.96087602e+01 1.11535079e+01 28 -2.49373130e+01 2.16865494e+01 8.44888693e+00 29 -5.01348724e+00 -8.00737041e+00 5.68585742e+00 30 9.28678076e+00 1.45595261e+01 3.86335827e+00 31 1.44980666e+01 -7.39796865e+00 1.05637649e+01 32 7.61938929e+00 1.58785239e+01 1.64908849e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.727947380433 Forces: 1 -4.14383668e+00 -9.14143549e+00 -9.45256628e+00 2 -4.45266051e+00 6.28396500e+00 -9.56192444e+00 3 4.38365981e+00 -1.65623399e+01 -7.07411919e+00 4 -1.04069669e+01 6.74890881e+00 3.14907824e+00 5 -1.75363356e+00 -1.53625025e+01 -3.97830411e+00 6 1.03081229e+01 5.44449445e+00 -1.06311086e+01 7 5.74578316e+00 -2.49827757e+01 -1.74281718e+01 8 -9.58145050e+00 -8.82057443e+00 -2.35460530e+00 9 -9.50698555e+00 -7.47403533e+00 -1.52537789e+01 10 -8.15833061e+00 2.22153310e+01 -2.78277052e+01 11 -6.00347623e+00 -1.83447699e+01 2.37122987e+00 12 -1.21482154e+01 1.60139302e+01 2.28443947e+00 13 -2.23420791e+00 -7.32804019e+00 -3.22320626e+01 14 7.71531869e+00 1.04174292e+01 -7.25562337e+00 15 2.95497639e+01 -6.47554886e+00 5.09154665e+00 16 1.32094635e+01 2.12288596e+01 1.27994171e+01 17 -1.50968475e+01 -8.69393612e+00 -3.78681600e+00 18 4.42846712e+00 9.48669177e+00 8.22373650e+00 19 6.80882366e+00 -9.16841542e+00 9.07237118e+00 20 -6.64260653e+00 8.15849059e+00 8.46207660e+00 21 -1.24293364e+01 -1.49762946e+01 4.34625245e+00 22 2.33064757e+01 2.15841616e+01 1.72635938e+01 23 1.21812674e+01 -7.39593553e+00 7.20676574e+00 24 -7.97780229e+00 8.13168340e+00 8.49534459e+00 25 -1.14267258e+01 -6.52042390e+00 5.71012487e+00 26 -6.55273336e+00 1.84225821e+01 -3.84545168e+00 27 9.42523336e+00 -2.96087602e+01 1.11535079e+01 28 -2.49373130e+01 2.16865494e+01 8.44888693e+00 29 -5.01348724e+00 -8.00737041e+00 5.68585742e+00 30 9.28678076e+00 1.45595261e+01 3.86335827e+00 31 1.44980666e+01 -7.39796865e+00 1.05637649e+01 32 7.61938929e+00 1.58785239e+01 1.64908849e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -10.639219272948505 Forces: 1 -3.25869812e+00 -1.76299880e+00 -4.73594704e+00 2 -3.79624095e+00 -5.43472627e+00 -8.28708037e+00 3 -3.18211327e+00 -8.03709237e+00 -4.88644440e+00 4 -8.26239033e+00 1.00709807e+01 -1.21275842e+01 5 -2.00508564e+00 -1.99566875e+01 -1.77988587e+01 6 2.44054804e+00 8.67070337e-01 -3.87111405e+00 7 6.19418295e+00 -1.22771313e+01 -8.84569910e+00 8 3.79428940e+00 1.84512237e+01 1.49265755e+01 9 -7.34683140e+00 1.24037248e+00 -1.25697687e+00 10 -1.63727358e+00 4.70999940e+00 -4.52524189e+00 11 -8.59079791e+00 -4.64034237e+00 7.49955576e+00 12 -9.75635335e+00 3.25453602e+00 -4.53083542e+00 13 5.61906257e+00 -3.42583527e+00 -1.85359853e+01 14 1.39842779e+01 1.96244575e+01 -2.17261570e+01 15 7.28365868e+00 -2.94324337e+01 1.18916679e+01 16 -7.30881120e+00 2.02424198e+01 6.81910933e+00 17 -5.86955299e+00 -1.00538974e+01 1.08166918e+01 18 5.59524078e+00 -9.04695556e+00 1.71478183e+00 19 -1.46016639e+00 -2.48433789e+00 1.08864471e+00 20 -4.53471010e+00 -9.13375494e+00 1.46812030e+01 21 8.99904232e+00 -4.71772247e+00 7.55120251e+00 22 3.05150651e+00 9.33789179e+00 8.00819742e+00 23 -1.80236378e-01 -3.30534928e+00 4.03105555e+00 24 -1.61469941e+00 -8.31886651e+00 7.47947714e+00 25 -1.09332555e+01 1.15036290e+01 -1.06349351e+01 26 2.17395176e+00 1.86006688e+01 -7.33588266e+00 27 -6.19919265e+00 -5.80154212e+00 2.73025024e+01 28 -2.96244997e+00 1.62164738e+00 1.86510152e+00 29 -7.82816522e+00 -8.21936777e-01 -2.57037918e+01 30 9.54468015e+00 1.55597316e+01 5.48227828e+00 31 2.73603367e+01 -2.70782922e+00 2.04255698e+01 32 6.86246598e-01 6.27481119e+00 3.21891945e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -10.639219272948505 Forces: 1 -3.25869812e+00 -1.76299880e+00 -4.73594704e+00 2 -3.79624095e+00 -5.43472627e+00 -8.28708037e+00 3 -3.18211327e+00 -8.03709237e+00 -4.88644440e+00 4 -8.26239033e+00 1.00709807e+01 -1.21275842e+01 5 -2.00508564e+00 -1.99566875e+01 -1.77988587e+01 6 2.44054804e+00 8.67070337e-01 -3.87111405e+00 7 6.19418295e+00 -1.22771313e+01 -8.84569910e+00 8 3.79428940e+00 1.84512237e+01 1.49265755e+01 9 -7.34683140e+00 1.24037248e+00 -1.25697687e+00 10 -1.63727358e+00 4.70999940e+00 -4.52524189e+00 11 -8.59079791e+00 -4.64034237e+00 7.49955576e+00 12 -9.75635335e+00 3.25453602e+00 -4.53083542e+00 13 5.61906257e+00 -3.42583527e+00 -1.85359853e+01 14 1.39842779e+01 1.96244575e+01 -2.17261570e+01 15 7.28365868e+00 -2.94324337e+01 1.18916679e+01 16 -7.30881120e+00 2.02424198e+01 6.81910933e+00 17 -5.86955299e+00 -1.00538974e+01 1.08166918e+01 18 5.59524078e+00 -9.04695556e+00 1.71478183e+00 19 -1.46016639e+00 -2.48433789e+00 1.08864471e+00 20 -4.53471010e+00 -9.13375494e+00 1.46812030e+01 21 8.99904232e+00 -4.71772247e+00 7.55120251e+00 22 3.05150651e+00 9.33789179e+00 8.00819742e+00 23 -1.80236378e-01 -3.30534928e+00 4.03105555e+00 24 -1.61469941e+00 -8.31886651e+00 7.47947714e+00 25 -1.09332555e+01 1.15036290e+01 -1.06349351e+01 26 2.17395176e+00 1.86006688e+01 -7.33588266e+00 27 -6.19919265e+00 -5.80154212e+00 2.73025024e+01 28 -2.96244997e+00 1.62164738e+00 1.86510152e+00 29 -7.82816522e+00 -8.21936777e-01 -2.57037918e+01 30 9.54468015e+00 1.55597316e+01 5.48227828e+00 31 2.73603367e+01 -2.70782922e+00 2.04255698e+01 32 6.86246598e-01 6.27481119e+00 3.21891945e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Fe (Configuration in file "config-F-AlFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 59.24287788059018 Forces: 1 -1.93669679e+01 -1.93987085e+01 -3.13119901e+01 2 -1.11064591e+01 -1.55792850e+01 -1.15427707e+01 3 2.25898345e+01 -1.39968603e+01 1.73625020e+01 4 -1.59654899e+01 1.96133083e+01 1.63486886e+01 5 -9.54442514e-01 -1.16816594e+01 -5.74742769e+00 6 1.26505232e+01 -4.85013211e+00 -2.01827468e+01 7 5.48911853e+00 -8.01085649e+00 1.10741058e+00 8 -9.83945920e+00 -7.18890314e+00 -9.64249751e+00 9 -1.02653140e+01 7.42298158e+00 -7.42575069e+00 10 -1.35894644e+01 1.47925202e+01 -2.93718544e+01 11 -1.69691949e+01 -1.74029073e+01 1.91834798e+01 12 -6.42444562e+00 3.77949150e+00 4.22474548e+00 13 1.90199634e+01 1.19085918e+01 -1.82183613e+01 14 9.03526523e+00 6.13342571e+00 -6.33408235e+00 15 1.80322909e+01 1.39859687e+01 4.02980488e+00 16 1.54620813e+01 1.99542367e+01 1.48735634e+01 17 -1.16583930e+01 -8.73940627e+00 -7.90773087e+00 18 -6.99589736e+00 -9.19721250e+00 -2.06391402e+01 19 3.61716357e+00 -1.33342588e+01 1.53390034e+01 20 -1.31611832e+01 -4.39493105e+00 1.56010014e+01 21 1.62076301e+00 -1.46387550e+01 -1.53230647e+00 22 2.62127393e+01 -7.05359729e+00 1.01521411e+01 23 5.70650213e+00 -4.36463753e+00 5.55842608e+00 24 1.16933925e+01 -4.85912292e+00 2.87744123e+01 25 -2.19639147e+01 1.15770675e+01 -1.66142849e+01 26 -4.17756850e+00 9.14530576e+00 -3.49934311e+00 27 4.50848640e+00 8.36494568e+00 1.91202918e+01 28 -2.04896115e+00 6.90635499e+00 3.57990328e+00 29 -8.49834090e+00 1.31380431e+01 -3.20544358e+00 30 2.06969217e+01 9.32879296e+00 -1.28589999e+01 31 7.53883025e+00 -6.51814191e+00 8.78795388e+00 32 -1.08883796e+01 1.51583411e+01 2.19914026e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Fe (Configuration in file "config-T-AlFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 78.58917709743102 Forces: 1 -1.29092310e+01 -1.12596125e+01 -3.91016019e+01 2 -1.25652271e+01 -1.48238227e+01 -7.10723663e+00 3 2.43598140e+01 -2.58169893e+00 2.21850782e+01 4 -1.03404325e+00 2.89041916e+01 1.50668938e+01 5 -1.08539773e+01 9.29726709e+00 -6.56812548e+00 6 2.10139025e+00 -6.65880045e+00 -1.54135713e+01 7 -9.48248146e+00 -7.81358098e+00 8.60365303e+00 8 -9.41602140e+00 -7.26719873e+00 -1.07778423e+01 9 -3.67650130e+00 7.05250330e+00 -3.26870237e+00 10 -7.26608606e+00 8.96136469e+00 -3.02717767e+01 11 -1.71632039e+01 -1.78658571e+01 1.94876927e+01 12 -5.22965956e+00 -1.28286844e+01 1.10269770e+01 13 1.56268734e+01 1.07389796e+01 -1.44197599e+01 14 1.34927089e+01 -1.01243134e+01 -4.91890699e+00 15 1.32489437e+01 1.34085613e+01 4.00028752e+00 16 1.53848692e+01 8.33354699e+00 2.03998090e+01 17 -8.41811337e+00 -5.13602217e+00 -1.04646568e+01 18 -8.37389145e+00 -1.04353836e+01 -1.81358312e+01 19 6.96891638e+00 -7.87989750e+00 1.50887812e+01 20 -1.04029356e+01 -3.43367898e+00 1.00146786e+01 21 2.05294292e+00 -7.95395188e+00 -3.93659573e+00 22 1.69136191e+01 -8.11968420e+00 1.03141451e+01 23 4.49599171e+00 -5.74877020e-01 2.03488195e+00 24 1.45647390e+01 -3.58872290e+00 2.15030472e+01 25 -1.40545651e+01 1.01062226e+01 -1.37249034e+01 26 -5.04770276e+00 4.06252327e+00 -5.27963403e+00 27 7.20071302e+00 1.14046297e+01 1.52906153e+01 28 -1.78835944e+00 2.18323046e+00 5.70486294e+00 29 -6.99941984e+00 1.32307156e+01 -3.40315644e+00 30 1.41352981e+01 1.00276192e+01 -1.60145866e+01 31 7.17595443e+00 -5.63411869e+00 4.99169746e+00 32 -1.30413541e+01 6.26855071e+00 1.70937868e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.