!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 Supported species : C Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -115.87530194273639 Forces: 1 -3.51416038e+00 -5.50619873e+00 -3.73495357e+00 2 -1.13219632e+01 1.28389987e+01 8.70561440e-01 3 -7.31844520e-01 -3.20990210e-01 3.07984486e+00 4 -3.14381402e-01 5.91946386e+00 1.60166827e+00 5 1.63702839e+01 -1.06094869e+01 7.93051883e-02 6 -1.64387907e+00 -2.17416840e+00 2.45997243e+00 7 -7.74383881e+00 -1.12324967e+01 -1.92428354e+01 8 -6.14951111e+00 -1.66651192e+01 -3.89111440e-01 9 -2.14126225e-01 -2.79768694e+00 -2.10352314e+00 10 1.00610521e+00 5.02470116e+00 -6.00406338e+00 11 -8.20353812e+00 -5.62437072e+00 3.22789985e+00 12 -3.04238290e+00 2.62485275e+00 2.88135400e+00 13 -1.48998242e+01 -1.67939324e+01 -2.82026819e+01 14 1.88354323e+01 2.06434849e+01 -2.07610856e+01 15 2.07426833e+01 -1.31121539e+01 7.93343096e+00 16 -2.15328968e+01 1.35731136e+01 9.60948896e+00 17 -1.69159153e+01 -1.36372951e+01 -4.08866357e+01 18 -1.09501143e+00 5.33083509e+00 -8.10108368e+00 19 4.79920810e+01 -3.37965011e+01 1.88760057e+01 20 -2.73305633e+01 4.36776624e+01 2.81131462e+01 21 -1.77548103e+00 -4.46618790e-01 4.80303782e+00 22 8.43400340e+00 1.37229400e+01 1.75649666e+01 23 -3.44569061e+00 2.73376243e+00 -2.62680408e+00 24 1.89257945e+00 -3.08333292e+00 -1.91696754e+00 25 -9.11523708e+00 -6.27364608e+00 -8.81355341e+00 26 4.39904156e+00 8.05559482e+00 -2.76128420e+00 27 2.02390658e+01 -1.69124584e+01 1.09134768e+01 28 -2.00720251e+01 1.61373006e+01 2.02274533e+00 29 -4.16432974e+00 -8.92071981e+00 4.94974340e+00 30 2.15701977e+01 1.67950451e+01 2.45424596e+01 31 -1.85189985e+00 9.21299200e-01 -1.74768378e+00 32 3.59702666e+00 -9.18783811e-02 3.76315935e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -115.87530194273639 Forces: 1 -3.51416038e+00 -5.50619873e+00 -3.73495357e+00 2 -1.13219632e+01 1.28389987e+01 8.70561440e-01 3 -7.31844520e-01 -3.20990210e-01 3.07984486e+00 4 -3.14381402e-01 5.91946386e+00 1.60166827e+00 5 1.63702839e+01 -1.06094869e+01 7.93051883e-02 6 -1.64387907e+00 -2.17416840e+00 2.45997243e+00 7 -7.74383881e+00 -1.12324967e+01 -1.92428354e+01 8 -6.14951111e+00 -1.66651192e+01 -3.89111440e-01 9 -2.14126225e-01 -2.79768694e+00 -2.10352314e+00 10 1.00610521e+00 5.02470116e+00 -6.00406338e+00 11 -8.20353812e+00 -5.62437072e+00 3.22789985e+00 12 -3.04238290e+00 2.62485275e+00 2.88135400e+00 13 -1.48998242e+01 -1.67939324e+01 -2.82026819e+01 14 1.88354323e+01 2.06434849e+01 -2.07610856e+01 15 2.07426833e+01 -1.31121539e+01 7.93343096e+00 16 -2.15328968e+01 1.35731136e+01 9.60948896e+00 17 -1.69159153e+01 -1.36372951e+01 -4.08866357e+01 18 -1.09501143e+00 5.33083509e+00 -8.10108368e+00 19 4.79920810e+01 -3.37965011e+01 1.88760057e+01 20 -2.73305633e+01 4.36776624e+01 2.81131462e+01 21 -1.77548103e+00 -4.46618790e-01 4.80303782e+00 22 8.43400340e+00 1.37229400e+01 1.75649666e+01 23 -3.44569061e+00 2.73376243e+00 -2.62680408e+00 24 1.89257945e+00 -3.08333292e+00 -1.91696754e+00 25 -9.11523708e+00 -6.27364608e+00 -8.81355341e+00 26 4.39904156e+00 8.05559482e+00 -2.76128420e+00 27 2.02390658e+01 -1.69124584e+01 1.09134768e+01 28 -2.00720251e+01 1.61373006e+01 2.02274533e+00 29 -4.16432974e+00 -8.92071981e+00 4.94974340e+00 30 2.15701977e+01 1.67950451e+01 2.45424596e+01 31 -1.85189985e+00 9.21299200e-01 -1.74768378e+00 32 3.59702666e+00 -9.18783811e-02 3.76315935e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 162.78945314834445 Forces: 1 -5.23627827e+01 -1.76072103e+02 -1.06005538e+02 2 -6.22395251e+00 6.51997203e+01 -4.08701894e+01 3 -5.55070509e+01 3.56706007e+00 -8.49643318e+01 4 -2.98372791e+01 1.30322738e+02 1.28850107e+02 5 7.00285574e+01 -4.30203467e+01 -3.70304283e+00 6 4.21340200e+01 -3.75453780e+01 -9.51357926e-01 7 -2.02883984e-01 -5.57146983e-01 -2.93896243e-01 8 -1.80159598e+01 -2.32802367e+01 -1.87323924e+01 9 -3.15357162e+01 2.37425899e+00 -3.80461526e+01 10 3.22049630e+01 1.36216405e+01 -2.63689891e+01 11 2.69052631e+01 3.59917696e+01 -2.54933109e+01 12 -3.44361598e+01 1.70276370e+01 2.44833413e+01 13 -7.44675189e+01 -6.33754032e+00 -2.15011268e+01 14 6.81212165e+01 4.39112858e+01 -5.90487011e+01 15 5.34498147e+01 -3.93459507e+01 -3.82547492e+00 16 -6.52216404e+01 6.34452869e+01 3.19253648e+01 17 -2.80091347e+01 -2.50149605e+01 -2.07777317e+00 18 3.74887674e+01 -3.90993295e+01 4.90499249e+01 19 6.90847473e+00 -1.75987950e+00 1.37766162e+01 20 -1.05961342e+01 -1.79838093e+01 2.90120650e+01 21 7.19377272e+01 -2.69590007e+01 7.35324965e+01 22 2.18401819e+01 -1.79671874e+01 2.09291264e+01 23 5.09277451e+01 -3.78505352e+01 -4.25378245e+00 24 -5.85318516e+01 2.54390961e+01 8.23427302e+00 25 -3.74645489e+01 1.24843719e+01 -2.55061343e+01 26 -1.81140948e+01 5.86121053e+01 -4.66777579e+00 27 1.88889669e+00 -5.23702585e+00 2.57287133e+01 28 -1.71855415e+01 3.02355611e+01 2.26383393e+01 29 3.44335678e+01 -3.11947961e+01 1.00489301e+01 30 1.57127925e+01 1.53623034e+01 1.69015285e+01 31 8.60023458e+00 1.03087067e+01 3.75122646e+00 32 -4.86997281e+00 1.32168466e+00 7.44791759e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 162.78945314834445 Forces: 1 -5.23627827e+01 -1.76072103e+02 -1.06005538e+02 2 -6.22395251e+00 6.51997203e+01 -4.08701894e+01 3 -5.55070509e+01 3.56706007e+00 -8.49643318e+01 4 -2.98372791e+01 1.30322738e+02 1.28850107e+02 5 7.00285574e+01 -4.30203467e+01 -3.70304283e+00 6 4.21340200e+01 -3.75453780e+01 -9.51357926e-01 7 -2.02883984e-01 -5.57146983e-01 -2.93896243e-01 8 -1.80159598e+01 -2.32802367e+01 -1.87323924e+01 9 -3.15357162e+01 2.37425899e+00 -3.80461526e+01 10 3.22049630e+01 1.36216405e+01 -2.63689891e+01 11 2.69052631e+01 3.59917696e+01 -2.54933109e+01 12 -3.44361598e+01 1.70276370e+01 2.44833413e+01 13 -7.44675189e+01 -6.33754032e+00 -2.15011268e+01 14 6.81212165e+01 4.39112858e+01 -5.90487011e+01 15 5.34498147e+01 -3.93459507e+01 -3.82547492e+00 16 -6.52216404e+01 6.34452869e+01 3.19253648e+01 17 -2.80091347e+01 -2.50149605e+01 -2.07777317e+00 18 3.74887674e+01 -3.90993295e+01 4.90499249e+01 19 6.90847473e+00 -1.75987950e+00 1.37766162e+01 20 -1.05961342e+01 -1.79838093e+01 2.90120650e+01 21 7.19377272e+01 -2.69590007e+01 7.35324965e+01 22 2.18401819e+01 -1.79671874e+01 2.09291264e+01 23 5.09277451e+01 -3.78505352e+01 -4.25378245e+00 24 -5.85318516e+01 2.54390961e+01 8.23427302e+00 25 -3.74645489e+01 1.24843719e+01 -2.55061343e+01 26 -1.81140948e+01 5.86121053e+01 -4.66777579e+00 27 1.88889669e+00 -5.23702585e+00 2.57287133e+01 28 -1.71855415e+01 3.02355611e+01 2.26383393e+01 29 3.44335678e+01 -3.11947961e+01 1.00489301e+01 30 1.57127925e+01 1.53623034e+01 1.69015285e+01 31 8.60023458e+00 1.03087067e+01 3.75122646e+00 32 -4.86997281e+00 1.32168466e+00 7.44791759e+00 MIXED STRUCTURE (pbc=False)-- Species = C Fe (Configuration in file "config-F-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -42.03342703841832 Forces: 1 -3.33629171e+01 -2.94389227e+01 8.41502129e+00 2 4.24598153e+01 3.44556186e+01 -4.02501392e+01 3 5.46333776e+01 -3.51355701e+01 -5.56209192e+01 4 -3.41500728e+01 9.14563422e+00 4.78088831e+00 5 -1.22857702e+01 -2.27192398e+01 -5.29992799e+01 6 3.29720197e+00 -2.56712103e+01 -2.02172807e+01 7 2.41286847e+01 -4.98825687e+00 2.79725356e+01 8 -5.65898420e+00 2.26432044e+01 3.39735399e+01 9 -1.90642499e+01 -4.93010125e+01 -2.25035914e+01 10 4.26970377e+01 2.31199200e+01 -2.31271078e+01 11 9.59882135e+00 -3.23106064e+01 -1.96610360e+01 12 -2.95683530e+01 3.31939991e+01 4.19586716e+01 13 -2.80041661e+01 5.86441355e+00 -2.72240958e+01 14 -1.40757095e+00 -2.28246293e+00 2.32537358e+00 15 2.79760396e+01 3.42463071e+01 3.44633207e+01 16 2.48887916e+01 1.01722467e+01 -2.38499919e+01 17 -6.37495895e+01 -6.48597807e+00 5.64014384e+01 18 1.17416356e+01 1.20792971e+01 -5.68802333e+00 19 2.35094599e+01 -1.42645516e+01 1.98743521e+01 20 -1.39765844e+01 1.07701682e+01 6.87943969e+00 21 5.94592012e+00 -2.85745257e+01 -1.59789224e+01 22 6.00349697e+00 -1.24200714e+00 2.96604402e+00 23 -4.14036285e-01 -1.62545120e-01 -4.03497633e+00 24 -8.43411013e+00 2.72105471e+01 2.26461966e+01 25 -8.07756271e+00 5.67433788e+00 2.83309588e+00 26 -2.54660775e+01 3.75352965e+01 4.08780830e+01 27 1.67136603e+01 -1.93203818e+01 3.62846339e+00 28 -1.47767100e+01 1.61037055e+01 1.41032635e-01 29 1.99989461e+00 -8.97478990e+00 -4.39032270e+00 30 -7.41720724e-01 -1.70375164e+00 -7.06419486e-02 31 -5.44470300e-01 -8.74987355e-01 -1.60830471e+00 32 4.08910863e+00 1.23610390e+00 7.08713665e+00 MIXED STRUCTURE (pbc=True)-- Species = C Fe (Configuration in file "config-T-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -27.156591720326823 Forces: 1 -2.86201055e+01 -3.17724011e+01 3.79393769e+00 2 4.06109578e+01 3.45274899e+01 -3.84956620e+01 3 4.23696335e+01 -1.58007276e+01 -6.18707786e+01 4 -1.80499064e+01 8.64528804e+00 -7.04946000e+00 5 -9.46675071e+00 -2.09760885e+01 -4.97624438e+01 6 2.73241660e+00 -2.34192510e+01 -1.98151322e+01 7 2.61324234e+01 1.09039560e-01 2.85050134e+01 8 -8.57793104e+00 2.30851310e+01 3.24906418e+01 9 -1.90773876e+01 -5.28718276e+01 -2.02075122e+01 10 3.91874647e+01 2.55010252e+01 -1.93218536e+01 11 9.43784119e+00 -3.23599962e+01 -1.99097163e+01 12 -2.69160195e+01 2.90550262e+01 4.41555546e+01 13 -2.34483917e+01 5.87340516e+00 -2.39655324e+01 14 -1.96203059e+00 -7.21207831e+00 -1.31754427e+00 15 2.53028648e+01 3.56693160e+01 3.49377122e+01 16 3.14867203e+01 -4.45799689e+00 -2.65524521e+01 17 -6.30245643e+01 -6.07262386e+00 5.58646791e+01 18 1.08525118e+01 1.13778736e+01 -5.99929796e+00 19 2.42935028e+01 -1.27765898e+01 2.05486044e+01 20 -1.43892536e+01 9.76177866e+00 6.49427646e+00 21 -4.84792791e+00 -4.23908149e+00 -2.12485294e+01 22 -2.00304561e+01 1.03672646e+00 1.45247005e+01 23 8.27588938e-01 3.26628122e-01 -4.35347886e+00 24 -7.14159434e+00 2.64475846e+01 1.92463308e+01 25 2.29471357e+00 9.43323019e+00 2.80697480e+00 26 -2.10209522e+01 2.26052446e+01 4.95504090e+01 27 1.24186428e+01 -2.09393904e+01 -3.22404828e+00 28 -1.73466919e+01 1.89346767e+01 -3.38261913e+00 29 1.07944188e+00 -8.06888564e+00 -1.93818024e+00 30 1.29209964e+01 -1.72182417e+01 2.96099655e+00 31 -1.36207937e+00 -1.98476954e+00 2.97847795e+00 32 3.33432230e+00 -2.21951434e+00 9.55593226e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.