!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 Supported species : Ag Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 319.1915383308275 Forces: 1 -1.06034880e+01 -2.25865063e+01 -2.30158064e+01 2 -2.61710804e+01 3.95260205e+01 -2.96790162e+01 3 3.63760908e+00 -2.98586000e+01 -4.10446679e+00 4 -2.05200375e+01 1.60419225e+01 8.07834182e+00 5 3.61662831e+01 -5.44569089e+01 -8.57779250e+00 6 1.05719475e+01 3.78978790e+00 -1.67254593e+01 7 1.48852257e+01 -7.86460436e+01 -7.41859474e+01 8 -2.04969784e+01 -1.34048951e+01 -2.59318228e+00 9 -2.47313097e+01 -4.09854772e+01 -6.46099834e+01 10 -5.05273220e+00 5.26140825e+01 -5.56895243e+01 11 -1.63218217e+01 -3.71391413e+01 3.16070133e+01 12 -3.73286115e+01 4.91804482e+01 3.80446108e+01 13 -1.34098676e+01 -4.27371832e+01 -1.08388635e+02 14 2.48968798e+01 3.78514347e+01 -3.48134765e+01 15 8.93236652e+01 -5.02870074e+01 2.22623615e+01 16 -7.36566258e+00 8.49849315e+01 3.76905153e+01 17 -4.28821706e+01 -2.82176267e+01 -9.48326575e+00 18 2.31009824e+01 3.22937851e+01 5.98091879e+00 19 1.24458642e+01 -2.95726741e+01 2.18129005e+01 20 -1.70850450e+01 1.78782911e+01 2.27548889e+01 21 -3.03238864e+01 -2.89521195e+01 1.44869762e+01 22 5.20138851e+01 6.28952225e+01 5.75059083e+01 23 1.64478371e+01 -8.28785875e+00 1.71053272e+01 24 -4.69824198e-01 1.52439100e+01 1.67206241e+01 25 -3.09677956e+01 -7.56304004e+00 -5.67598406e+00 26 -1.66199533e+01 4.95499996e+01 -2.34182555e+01 27 3.85841210e+01 -8.70392302e+01 3.32487930e+01 28 -7.42926159e+01 6.53891881e+01 1.52524794e+01 29 -1.81432034e+01 -3.14328943e+01 1.69742431e+01 30 2.92725355e+01 4.86003057e+01 2.99915061e+01 31 3.89069632e+01 -2.13377755e+01 3.18385582e+01 32 2.25322850e+01 3.66656526e+01 3.96048284e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 319.1915383308275 Forces: 1 -1.06034880e+01 -2.25865063e+01 -2.30158064e+01 2 -2.61710804e+01 3.95260205e+01 -2.96790162e+01 3 3.63760908e+00 -2.98586000e+01 -4.10446679e+00 4 -2.05200375e+01 1.60419225e+01 8.07834182e+00 5 3.61662831e+01 -5.44569089e+01 -8.57779250e+00 6 1.05719475e+01 3.78978790e+00 -1.67254593e+01 7 1.48852257e+01 -7.86460436e+01 -7.41859474e+01 8 -2.04969784e+01 -1.34048951e+01 -2.59318228e+00 9 -2.47313097e+01 -4.09854772e+01 -6.46099834e+01 10 -5.05273220e+00 5.26140825e+01 -5.56895243e+01 11 -1.63218217e+01 -3.71391413e+01 3.16070133e+01 12 -3.73286115e+01 4.91804482e+01 3.80446108e+01 13 -1.34098676e+01 -4.27371832e+01 -1.08388635e+02 14 2.48968798e+01 3.78514347e+01 -3.48134765e+01 15 8.93236652e+01 -5.02870074e+01 2.22623615e+01 16 -7.36566258e+00 8.49849315e+01 3.76905153e+01 17 -4.28821706e+01 -2.82176267e+01 -9.48326575e+00 18 2.31009824e+01 3.22937851e+01 5.98091879e+00 19 1.24458642e+01 -2.95726741e+01 2.18129005e+01 20 -1.70850450e+01 1.78782911e+01 2.27548889e+01 21 -3.03238864e+01 -2.89521195e+01 1.44869762e+01 22 5.20138851e+01 6.28952225e+01 5.75059083e+01 23 1.64478371e+01 -8.28785875e+00 1.71053272e+01 24 -4.69824198e-01 1.52439100e+01 1.67206241e+01 25 -3.09677956e+01 -7.56304004e+00 -5.67598406e+00 26 -1.66199533e+01 4.95499996e+01 -2.34182555e+01 27 3.85841210e+01 -8.70392302e+01 3.32487930e+01 28 -7.42926159e+01 6.53891881e+01 1.52524794e+01 29 -1.81432034e+01 -3.14328943e+01 1.69742431e+01 30 2.92725355e+01 4.86003057e+01 2.99915061e+01 31 3.89069632e+01 -2.13377755e+01 3.18385582e+01 32 2.25322850e+01 3.66656526e+01 3.96048284e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.604802784758654 Forces: 1 -3.03524561e+00 1.93993584e-01 -3.90884213e+00 2 -4.56458611e+01 -1.55743744e+01 -3.81838166e+01 3 -8.91704939e+00 -1.23799847e+01 3.54479708e+00 4 -3.57665504e+01 2.07043464e+00 -3.09943583e+01 5 -1.60057586e+01 -7.31986982e+00 -2.40666440e+01 6 6.31186881e+00 -2.00654301e+01 -2.01278324e+01 7 1.86795086e+01 -3.52817498e+00 1.86533691e+01 8 4.01194722e+01 -6.69187384e+00 2.62315518e+01 9 -7.28609515e+00 -5.01924549e+00 -8.60484537e+00 10 -1.62175431e+01 5.36678575e+01 -3.34743898e+01 11 -9.63541983e+00 -3.39009178e+01 2.64693830e+00 12 -1.77028055e+01 9.87454552e+00 8.45003508e+00 13 4.39031489e+01 2.56971459e+00 -2.15474166e+01 14 -2.55866856e-01 2.96885782e-01 1.56900788e-01 15 -8.41983007e-01 2.61369201e+01 1.41440498e+01 16 5.25988735e+01 1.22095171e+01 -2.93526605e+01 17 -1.09669908e+01 -3.09145208e+01 -4.89964791e+00 18 3.56534952e+01 -2.26589102e+01 2.92504811e+01 19 -8.86428777e+00 3.21669353e+00 3.64626987e+01 20 -3.83519040e+00 6.33800950e+00 8.79094836e+00 21 2.24116026e+01 -4.64531155e+00 -2.41003742e+01 22 1.81699332e+01 -1.12228126e+01 5.15121007e+00 23 -1.15586341e+00 8.21113721e-01 -1.01330915e+00 24 8.23563788e+00 -1.98853505e+01 1.77721239e+01 25 -2.56689588e+01 2.45794529e+01 8.72078656e+00 26 -3.77471156e+01 1.44354590e+01 4.91878437e+01 27 -3.38533608e+01 -1.39192677e+01 3.24824135e+00 28 -4.05409835e-02 9.20476599e-01 2.88311095e-01 29 7.41344004e+00 2.46095174e+01 2.22210071e+00 30 2.12645858e+00 1.07275814e+01 -1.75726778e+01 31 1.73765662e+01 -1.71308347e+01 1.83485640e+01 32 1.04424815e+01 3.21887063e+01 4.57586302e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.604802784758654 Forces: 1 -3.03524561e+00 1.93993584e-01 -3.90884213e+00 2 -4.56458611e+01 -1.55743744e+01 -3.81838166e+01 3 -8.91704939e+00 -1.23799847e+01 3.54479708e+00 4 -3.57665504e+01 2.07043464e+00 -3.09943583e+01 5 -1.60057586e+01 -7.31986982e+00 -2.40666440e+01 6 6.31186881e+00 -2.00654301e+01 -2.01278324e+01 7 1.86795086e+01 -3.52817498e+00 1.86533691e+01 8 4.01194722e+01 -6.69187384e+00 2.62315518e+01 9 -7.28609515e+00 -5.01924549e+00 -8.60484537e+00 10 -1.62175431e+01 5.36678575e+01 -3.34743898e+01 11 -9.63541983e+00 -3.39009178e+01 2.64693830e+00 12 -1.77028055e+01 9.87454552e+00 8.45003508e+00 13 4.39031489e+01 2.56971459e+00 -2.15474166e+01 14 -2.55866856e-01 2.96885782e-01 1.56900788e-01 15 -8.41983007e-01 2.61369201e+01 1.41440498e+01 16 5.25988735e+01 1.22095171e+01 -2.93526605e+01 17 -1.09669908e+01 -3.09145208e+01 -4.89964791e+00 18 3.56534952e+01 -2.26589102e+01 2.92504811e+01 19 -8.86428777e+00 3.21669353e+00 3.64626987e+01 20 -3.83519040e+00 6.33800950e+00 8.79094836e+00 21 2.24116026e+01 -4.64531155e+00 -2.41003742e+01 22 1.81699332e+01 -1.12228126e+01 5.15121007e+00 23 -1.15586341e+00 8.21113721e-01 -1.01330915e+00 24 8.23563788e+00 -1.98853505e+01 1.77721239e+01 25 -2.56689588e+01 2.45794529e+01 8.72078656e+00 26 -3.77471156e+01 1.44354590e+01 4.91878437e+01 27 -3.38533608e+01 -1.39192677e+01 3.24824135e+00 28 -4.05409835e-02 9.20476599e-01 2.88311095e-01 29 7.41344004e+00 2.46095174e+01 2.22210071e+00 30 2.12645858e+00 1.07275814e+01 -1.75726778e+01 31 1.73765662e+01 -1.71308347e+01 1.83485640e+01 32 1.04424815e+01 3.21887063e+01 4.57586302e+00 ERROR: Unable to perform verification check. Message = std::bad_alloc