!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_001 Supported species : Al Ni 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 = 81.72794706389229 Forces: 1 -4.14383675e+00 -9.14143528e+00 -9.45256607e+00 2 -4.45266030e+00 6.28396490e+00 -9.56192445e+00 3 4.38365981e+00 -1.65623401e+01 -7.07411920e+00 4 -1.04069668e+01 6.74890862e+00 3.14907809e+00 5 -1.75363359e+00 -1.53625024e+01 -3.97830392e+00 6 1.03081229e+01 5.44449440e+00 -1.06311084e+01 7 5.74578330e+00 -2.49827755e+01 -1.74281722e+01 8 -9.58145013e+00 -8.82057408e+00 -2.35460528e+00 9 -9.50698550e+00 -7.47403510e+00 -1.52537789e+01 10 -8.15833036e+00 2.22153308e+01 -2.78277051e+01 11 -6.00347597e+00 -1.83447696e+01 2.37122987e+00 12 -1.21482154e+01 1.60139301e+01 2.28443951e+00 13 -2.23420773e+00 -7.32803992e+00 -3.22320619e+01 14 7.71531859e+00 1.04174293e+01 -7.25562347e+00 15 2.95497635e+01 -6.47554880e+00 5.09154657e+00 16 1.32094636e+01 2.12288592e+01 1.27994166e+01 17 -1.50968474e+01 -8.69393617e+00 -3.78681609e+00 18 4.42846690e+00 9.48669186e+00 8.22373671e+00 19 6.80882346e+00 -9.16841525e+00 9.07237115e+00 20 -6.64260634e+00 8.15849055e+00 8.46207665e+00 21 -1.24293364e+01 -1.49762945e+01 4.34625288e+00 22 2.33064755e+01 2.15841615e+01 1.72635935e+01 23 1.21812673e+01 -7.39593565e+00 7.20676570e+00 24 -7.97780231e+00 8.13168339e+00 8.49534450e+00 25 -1.14267259e+01 -6.52042399e+00 5.71012501e+00 26 -6.55273334e+00 1.84225821e+01 -3.84545171e+00 27 9.42523356e+00 -2.96087605e+01 1.11535080e+01 28 -2.49373132e+01 2.16865496e+01 8.44888698e+00 29 -5.01348740e+00 -8.00737061e+00 5.68585714e+00 30 9.28678073e+00 1.45595259e+01 3.86335812e+00 31 1.44980666e+01 -7.39796865e+00 1.05637647e+01 32 7.61938913e+00 1.58785239e+01 1.64908850e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.72794706389229 Forces: 1 -4.14383675e+00 -9.14143528e+00 -9.45256607e+00 2 -4.45266030e+00 6.28396490e+00 -9.56192445e+00 3 4.38365981e+00 -1.65623401e+01 -7.07411920e+00 4 -1.04069668e+01 6.74890862e+00 3.14907809e+00 5 -1.75363359e+00 -1.53625024e+01 -3.97830392e+00 6 1.03081229e+01 5.44449440e+00 -1.06311084e+01 7 5.74578330e+00 -2.49827755e+01 -1.74281722e+01 8 -9.58145013e+00 -8.82057408e+00 -2.35460528e+00 9 -9.50698550e+00 -7.47403510e+00 -1.52537789e+01 10 -8.15833036e+00 2.22153308e+01 -2.78277051e+01 11 -6.00347597e+00 -1.83447696e+01 2.37122987e+00 12 -1.21482154e+01 1.60139301e+01 2.28443951e+00 13 -2.23420773e+00 -7.32803992e+00 -3.22320619e+01 14 7.71531859e+00 1.04174293e+01 -7.25562347e+00 15 2.95497635e+01 -6.47554880e+00 5.09154657e+00 16 1.32094636e+01 2.12288592e+01 1.27994166e+01 17 -1.50968474e+01 -8.69393617e+00 -3.78681609e+00 18 4.42846690e+00 9.48669186e+00 8.22373671e+00 19 6.80882346e+00 -9.16841525e+00 9.07237115e+00 20 -6.64260634e+00 8.15849055e+00 8.46207665e+00 21 -1.24293364e+01 -1.49762945e+01 4.34625288e+00 22 2.33064755e+01 2.15841615e+01 1.72635935e+01 23 1.21812673e+01 -7.39593565e+00 7.20676570e+00 24 -7.97780231e+00 8.13168339e+00 8.49534450e+00 25 -1.14267259e+01 -6.52042399e+00 5.71012501e+00 26 -6.55273334e+00 1.84225821e+01 -3.84545171e+00 27 9.42523356e+00 -2.96087605e+01 1.11535080e+01 28 -2.49373132e+01 2.16865496e+01 8.44888698e+00 29 -5.01348740e+00 -8.00737061e+00 5.68585714e+00 30 9.28678073e+00 1.45595259e+01 3.86335812e+00 31 1.44980666e+01 -7.39796865e+00 1.05637647e+01 32 7.61938913e+00 1.58785239e+01 1.64908850e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.673583934147373 Forces: 1 -3.60091514e+00 -1.51361218e+00 -6.16515502e+00 2 -2.60582830e-01 -2.11868661e+00 -6.68702933e+00 3 -4.13152005e+00 -4.50272167e+00 -7.03209151e+00 4 -5.84159114e+00 9.72471589e+00 -5.15158286e+00 5 -3.13279720e+00 -2.41466870e+01 -2.11528380e+01 6 2.75321709e+00 3.32028198e-01 -3.53220389e+00 7 5.14186020e+00 -1.25130052e+01 -6.38381235e+00 8 3.36583835e+00 2.43769367e+01 2.13262607e+01 9 -7.40528296e+00 2.78554506e+00 -1.06813376e+00 10 -1.95790708e+00 4.85768541e+00 -9.70859202e+00 11 -2.16325068e+00 -1.10974118e+01 8.17187070e+00 12 -7.36924513e+00 4.34567590e+00 1.91149663e+00 13 -1.62169868e+01 -1.65584619e+01 -2.25401094e+01 14 2.61803760e+01 3.45723224e+01 -2.43602188e+01 15 1.00127464e+01 -3.69082558e+01 2.23520485e+01 16 -8.42506377e+00 1.81732952e+01 1.18668139e+01 17 -4.38440960e+00 -5.78179511e+00 8.05242503e+00 18 -1.24904577e+01 -2.69876769e+01 -2.35594758e+01 19 -4.19174931e+00 -1.32213922e+00 2.68405581e+00 20 -2.08723272e+00 -7.17938389e+00 5.76383005e+00 21 1.48802954e+01 -3.67836178e+00 7.16071172e+00 22 8.43174740e-01 6.45695553e+00 8.47849841e+00 23 4.99668279e-01 -7.42228508e-01 1.01970768e+00 24 1.77204453e+01 -2.64668072e+01 2.26982964e+01 25 -1.44816340e+01 -4.45467661e+00 -1.89615399e+01 26 8.48047168e+00 9.88326427e+00 -4.42006744e+00 27 -1.68272076e+01 2.90782877e+01 3.46228765e+01 28 -8.18078965e+00 1.07481622e+01 1.18877992e+01 29 -5.12422499e-01 1.25572525e+01 -4.32227130e+01 30 8.09594379e+00 1.80959943e+01 6.61069918e+00 31 2.89915622e+01 -3.96579375e+00 2.75852864e+01 32 -3.30455352e+00 3.94958392e+00 1.75288639e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.673583934147373 Forces: 1 -3.60091514e+00 -1.51361218e+00 -6.16515502e+00 2 -2.60582830e-01 -2.11868661e+00 -6.68702933e+00 3 -4.13152005e+00 -4.50272167e+00 -7.03209151e+00 4 -5.84159114e+00 9.72471589e+00 -5.15158286e+00 5 -3.13279720e+00 -2.41466870e+01 -2.11528380e+01 6 2.75321709e+00 3.32028198e-01 -3.53220389e+00 7 5.14186020e+00 -1.25130052e+01 -6.38381235e+00 8 3.36583835e+00 2.43769367e+01 2.13262607e+01 9 -7.40528296e+00 2.78554506e+00 -1.06813376e+00 10 -1.95790708e+00 4.85768541e+00 -9.70859202e+00 11 -2.16325068e+00 -1.10974118e+01 8.17187070e+00 12 -7.36924513e+00 4.34567590e+00 1.91149663e+00 13 -1.62169868e+01 -1.65584619e+01 -2.25401094e+01 14 2.61803760e+01 3.45723224e+01 -2.43602188e+01 15 1.00127464e+01 -3.69082558e+01 2.23520485e+01 16 -8.42506377e+00 1.81732952e+01 1.18668139e+01 17 -4.38440960e+00 -5.78179511e+00 8.05242503e+00 18 -1.24904577e+01 -2.69876769e+01 -2.35594758e+01 19 -4.19174931e+00 -1.32213922e+00 2.68405581e+00 20 -2.08723272e+00 -7.17938389e+00 5.76383005e+00 21 1.48802954e+01 -3.67836178e+00 7.16071172e+00 22 8.43174740e-01 6.45695553e+00 8.47849841e+00 23 4.99668279e-01 -7.42228508e-01 1.01970768e+00 24 1.77204453e+01 -2.64668072e+01 2.26982964e+01 25 -1.44816340e+01 -4.45467661e+00 -1.89615399e+01 26 8.48047168e+00 9.88326427e+00 -4.42006744e+00 27 -1.68272076e+01 2.90782877e+01 3.46228765e+01 28 -8.18078965e+00 1.07481622e+01 1.18877992e+01 29 -5.12422499e-01 1.25572525e+01 -4.32227130e+01 30 8.09594379e+00 1.80959943e+01 6.61069918e+00 31 2.89915622e+01 -3.96579375e+00 2.75852864e+01 32 -3.30455352e+00 3.94958392e+00 1.75288639e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Ni (Configuration in file "config-F-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 71.74255457039227 Forces: 1 -1.37139759e+01 -6.65928582e+00 -1.63830754e+01 2 -1.56178195e+01 3.30969050e+01 -8.06372514e+00 3 1.47517199e+01 -2.04229333e+01 3.41869034e+00 4 -2.69714184e+01 1.68606589e+01 -1.56901446e+01 5 2.79685893e+01 -2.96978084e+01 -5.81005845e+00 6 6.06627241e+00 5.12024488e-01 -8.92294110e+00 7 6.79283871e+00 -1.43504071e+01 -1.35878376e+00 8 -1.22429218e+01 1.18476711e+01 -1.20274094e+01 9 -9.79846049e+00 -1.26950758e+01 -8.04299791e+00 10 4.32111620e+00 1.39111703e+01 -1.34011050e+01 11 -1.41517359e+01 -3.74718081e+01 -1.15940419e+00 12 -2.50141510e+01 2.13178252e+01 -1.84526465e+01 13 -1.03231578e+01 -1.57414039e+01 -3.13165927e+01 14 8.70914082e+00 1.26094302e+01 -8.51968749e+00 15 2.13410286e+01 -1.70821001e+01 9.71456442e+00 16 1.77477052e+01 4.72215324e+01 5.63519175e+00 17 -1.74623833e+01 -3.00695481e+01 1.37415271e+01 18 2.42119645e+01 1.70355036e+01 8.97916055e+00 19 6.25104249e+00 -4.08709946e+01 8.30885067e+00 20 -2.61983660e+01 2.43918561e+01 6.67181125e+00 21 -1.29951162e+01 -2.00322503e+01 -5.19836974e+00 22 1.97482489e+01 2.33037946e+01 -8.04912396e+00 23 1.08392482e+01 -1.99375899e+01 2.30999942e+01 24 1.72937637e+01 1.71914856e+01 1.30582627e+01 25 -1.92965833e+01 -2.00722730e+01 1.97912935e+01 26 1.21686192e+01 2.73843261e+01 1.57372353e+01 27 -1.82196027e+01 -1.29119079e+01 1.16765701e+01 28 -8.21529285e+00 6.26611573e+00 7.26451724e+00 29 1.00680094e+01 -1.07982099e+01 -1.39087925e+01 30 5.15815050e+00 1.14750829e+01 1.09609627e+01 31 5.88414801e+00 -4.10820356e-01 6.59471184e+00 32 1.08993790e+01 2.47990341e+01 1.16515142e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Ni (Configuration in file "config-T-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 97.56093657048298 Forces: 1 -1.66845829e+01 -1.42666500e+01 -8.20852667e+00 2 -2.66752241e+01 3.90756626e+01 3.11823684e+01 3 1.79045358e+01 -1.66669707e+01 8.59213902e+00 4 -1.30405836e+01 1.91394181e+01 -1.06382939e+01 5 2.86109641e+01 -2.92944808e+01 1.27987335e+01 6 -9.51869836e+00 2.18247991e+00 -9.11876680e+00 7 -1.32177586e+00 -1.31186290e+01 -1.29187857e+00 8 -1.21119836e+01 1.21976953e+01 -1.30879179e+01 9 -9.23155789e-01 -1.42968792e+01 -3.83495265e+00 10 1.15377978e+01 1.14304894e+01 -2.58385902e+00 11 -1.51972799e+01 -3.68600992e+01 -3.04155707e+00 12 -2.91232378e+00 2.04935118e+01 -2.12000831e+01 13 -1.32319196e+01 -1.92205057e+01 -2.78683161e+01 14 -9.39327398e-01 1.43331563e+01 -1.54309813e+01 15 1.10252177e+01 -2.11895069e+01 1.39074546e+01 16 1.90429172e+01 4.42103379e+01 7.75144886e+00 17 -1.84478364e+01 -2.37722596e+01 1.37116154e+01 18 2.43353751e+01 1.55809468e+01 9.01128075e+00 19 8.42096517e+00 -4.25205801e+01 -1.39147612e+01 20 -1.78223726e+01 3.33775386e+01 -1.79368053e+00 21 -1.00036580e+01 -1.59685692e+01 -5.85831285e+00 22 1.18656401e+01 2.38566441e+01 -4.78356678e+00 23 8.94834082e+00 -1.84932393e+01 1.95491991e+01 24 2.68965257e+01 2.07356030e+01 -3.22436296e+01 25 -1.31141973e+01 -1.95026686e+01 1.74574211e+01 26 1.71752198e+01 1.52017462e+01 1.85420310e+01 27 -1.88483975e+01 -1.33373873e+01 1.24941161e+01 28 -8.33787817e+00 1.09245088e+01 -6.92543183e+00 29 1.05748169e+01 -1.09742529e+01 -1.42325179e+01 30 -8.56623122e+00 1.10762472e+01 1.89209418e+01 31 1.72843719e-01 -4.60093221e+00 2.85930860e+00 32 1.11862662e+01 2.02676246e+01 9.27897543e+00 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory