!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 Supported species : Cd Te random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1351.1477074520592 Forces: 1 -3.50201280e+01 -3.62073486e+01 -3.89719924e+01 2 -2.63156903e+01 -3.67128867e+01 -1.00286437e+02 3 -1.66948066e+01 -8.85955919e+01 -2.48512104e+01 4 -8.67375207e+01 -1.25622712e+01 -1.40050996e+01 5 1.20687690e+01 -7.92781374e+01 -6.22532726e+01 6 4.94503101e+01 -1.51893261e+01 -6.14558552e+01 7 6.58734646e+01 -1.08720548e+02 -7.68843137e+01 8 3.15882687e+01 -8.00320883e+01 -4.08944953e+01 9 -5.95262727e+01 1.39886641e+01 -7.83486616e+01 10 -3.36300526e+01 8.60678034e+01 -9.18023241e+01 11 -6.54966169e+01 1.45113417e+01 -4.25593106e+01 12 -7.04370979e+01 5.80284525e+01 -2.05360219e+01 13 2.80747230e+01 1.59676704e+01 -1.40604339e+02 14 5.18558140e+01 5.07226591e+01 -4.62503727e+01 15 1.39900350e+02 2.80663486e+01 -2.01212964e+01 16 3.62336212e+01 1.29317027e+02 -2.42780748e+01 17 -6.17523484e+01 -4.73158741e+01 9.91359847e-03 18 -5.36101526e+01 -5.59509156e+01 5.39240703e+01 19 1.46084941e+01 -6.42045303e+01 4.46810015e+01 20 -4.98206121e+01 1.11927867e+01 5.34166814e+01 21 -1.59463345e+01 -9.57033152e+01 5.04176992e+01 22 1.19451292e+02 1.80578066e+01 5.90263374e+01 23 3.80712772e+01 -2.64985337e+01 5.34429939e+01 24 1.55362653e+01 -2.86792356e+01 9.61967548e+01 25 -1.13338683e+02 2.30491575e+01 3.30761192e+01 26 -4.96971242e+01 1.20974892e+02 3.74117072e+01 27 -1.77809736e+01 -1.94024059e+01 9.13295017e+01 28 -6.77426935e+01 5.67402342e+01 4.17352331e+01 29 3.14457212e+01 1.90535000e+01 6.98524000e+01 30 7.72162841e+01 6.98980249e+01 2.88478016e+01 31 8.04263735e+01 1.43364448e+01 8.10464045e+01 32 3.17460794e+01 6.50801959e+01 8.96884569e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1351.1477074520592 Forces: 1 -3.50201280e+01 -3.62073486e+01 -3.89719924e+01 2 -2.63156903e+01 -3.67128867e+01 -1.00286437e+02 3 -1.66948066e+01 -8.85955919e+01 -2.48512104e+01 4 -8.67375207e+01 -1.25622712e+01 -1.40050996e+01 5 1.20687690e+01 -7.92781374e+01 -6.22532726e+01 6 4.94503101e+01 -1.51893261e+01 -6.14558552e+01 7 6.58734646e+01 -1.08720548e+02 -7.68843137e+01 8 3.15882687e+01 -8.00320883e+01 -4.08944953e+01 9 -5.95262727e+01 1.39886641e+01 -7.83486616e+01 10 -3.36300526e+01 8.60678034e+01 -9.18023241e+01 11 -6.54966169e+01 1.45113417e+01 -4.25593106e+01 12 -7.04370979e+01 5.80284525e+01 -2.05360219e+01 13 2.80747230e+01 1.59676704e+01 -1.40604339e+02 14 5.18558140e+01 5.07226591e+01 -4.62503727e+01 15 1.39900350e+02 2.80663486e+01 -2.01212964e+01 16 3.62336212e+01 1.29317027e+02 -2.42780748e+01 17 -6.17523484e+01 -4.73158741e+01 9.91359847e-03 18 -5.36101526e+01 -5.59509156e+01 5.39240703e+01 19 1.46084941e+01 -6.42045303e+01 4.46810015e+01 20 -4.98206121e+01 1.11927867e+01 5.34166814e+01 21 -1.59463345e+01 -9.57033152e+01 5.04176992e+01 22 1.19451292e+02 1.80578066e+01 5.90263374e+01 23 3.80712772e+01 -2.64985337e+01 5.34429939e+01 24 1.55362653e+01 -2.86792356e+01 9.61967548e+01 25 -1.13338683e+02 2.30491575e+01 3.30761192e+01 26 -4.96971242e+01 1.20974892e+02 3.74117072e+01 27 -1.77809736e+01 -1.94024059e+01 9.13295017e+01 28 -6.77426935e+01 5.67402342e+01 4.17352331e+01 29 3.14457212e+01 1.90535000e+01 6.98524000e+01 30 7.72162841e+01 6.98980249e+01 2.88478016e+01 31 8.04263735e+01 1.43364448e+01 8.10464045e+01 32 3.17460794e+01 6.50801959e+01 8.96884569e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1289.1060819546915 Forces: 1 -2.60090299e+01 -2.99902900e+01 -2.19582931e+01 2 -1.61684915e+01 -3.93048412e+01 -8.42742599e+01 3 -3.55540150e+01 -7.94130555e+01 -1.98476394e+01 4 -9.97022078e+01 -5.00381346e+01 -1.58560829e+01 5 -1.08422595e+00 -5.95420412e+01 -6.53509618e+01 6 1.01460673e+02 -6.90804102e+00 -1.10274190e+02 7 7.22398397e+01 -6.39689359e+01 -2.91325139e+01 8 -1.95779301e+00 -2.49488666e+01 -2.32745646e+01 9 -5.07462289e+01 1.52560241e+01 -5.24120348e+01 10 -1.51686641e+01 5.23676860e+01 -5.39572448e+01 11 -4.30454552e+01 3.16868990e+01 -5.69844393e+01 12 -7.32093308e+01 8.15191759e+01 -4.01359215e+01 13 1.24906657e+01 1.35243220e+01 -1.04872880e+02 14 4.66319753e+01 5.72286613e+01 -7.36710113e+01 15 1.30280114e+02 -7.79577776e+00 -1.55051202e+01 16 -2.73848529e+01 1.36250725e+02 -3.19858648e+01 17 -3.54017666e+01 -4.30469265e+01 1.39236126e+01 18 -5.93269739e+01 -7.60316325e+01 3.21577860e+01 19 -2.59342280e+01 -5.08716693e+01 4.36928591e+01 20 -5.85742221e+01 -3.53462160e+01 5.44898596e+01 21 -1.44597807e+01 -1.24194945e+02 2.31575800e+01 22 1.40085813e+02 -2.94328517e+01 1.34616828e+01 23 4.67869896e+01 -6.06234931e+01 6.48978560e+01 24 -2.31698304e+01 -5.30714893e+01 1.31329739e+02 25 -9.14482159e+01 -1.26242331e+01 6.77521822e+00 26 -1.06725409e+01 1.15876798e+02 6.26482982e+00 27 -2.05680522e+01 4.56877914e+00 1.08554423e+02 28 -6.29414432e+01 8.42389923e+01 8.41269008e+01 29 3.08446050e+01 4.94479545e+01 2.42748497e+01 30 5.91708245e+01 7.39732100e+01 1.91945614e+01 31 1.25998103e+02 5.77094183e+01 9.17760191e+01 32 2.65377470e+01 7.35047951e+01 8.14152453e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1289.1060819546915 Forces: 1 -2.60090299e+01 -2.99902900e+01 -2.19582931e+01 2 -1.61684915e+01 -3.93048412e+01 -8.42742599e+01 3 -3.55540150e+01 -7.94130555e+01 -1.98476394e+01 4 -9.97022078e+01 -5.00381346e+01 -1.58560829e+01 5 -1.08422595e+00 -5.95420412e+01 -6.53509618e+01 6 1.01460673e+02 -6.90804102e+00 -1.10274190e+02 7 7.22398397e+01 -6.39689359e+01 -2.91325139e+01 8 -1.95779301e+00 -2.49488666e+01 -2.32745646e+01 9 -5.07462289e+01 1.52560241e+01 -5.24120348e+01 10 -1.51686641e+01 5.23676860e+01 -5.39572448e+01 11 -4.30454552e+01 3.16868990e+01 -5.69844393e+01 12 -7.32093308e+01 8.15191759e+01 -4.01359215e+01 13 1.24906657e+01 1.35243220e+01 -1.04872880e+02 14 4.66319753e+01 5.72286613e+01 -7.36710113e+01 15 1.30280114e+02 -7.79577776e+00 -1.55051202e+01 16 -2.73848529e+01 1.36250725e+02 -3.19858648e+01 17 -3.54017666e+01 -4.30469265e+01 1.39236126e+01 18 -5.93269739e+01 -7.60316325e+01 3.21577860e+01 19 -2.59342280e+01 -5.08716693e+01 4.36928591e+01 20 -5.85742221e+01 -3.53462160e+01 5.44898596e+01 21 -1.44597807e+01 -1.24194945e+02 2.31575800e+01 22 1.40085813e+02 -2.94328517e+01 1.34616828e+01 23 4.67869896e+01 -6.06234931e+01 6.48978560e+01 24 -2.31698304e+01 -5.30714893e+01 1.31329739e+02 25 -9.14482159e+01 -1.26242331e+01 6.77521822e+00 26 -1.06725409e+01 1.15876798e+02 6.26482982e+00 27 -2.05680522e+01 4.56877914e+00 1.08554423e+02 28 -6.29414432e+01 8.42389923e+01 8.41269008e+01 29 3.08446050e+01 4.94479545e+01 2.42748497e+01 30 5.91708245e+01 7.39732100e+01 1.91945614e+01 31 1.25998103e+02 5.77094183e+01 9.17760191e+01 32 2.65377470e+01 7.35047951e+01 8.14152453e+01 MIXED STRUCTURE (pbc=False)-- Species = Cd Te (Configuration in file "config-F-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1507.8264415351528 Forces: 1 -8.14611430e+01 -6.42836483e+01 -6.58105252e+01 2 -2.84369908e+01 4.94202529e+00 -1.38452977e+02 3 -3.97604819e+01 -1.44051085e+02 1.90484914e+01 4 -1.38885353e+02 -3.72667529e+01 -4.20255103e+01 5 5.10907965e+01 -9.91191743e+01 -9.27998233e+01 6 7.46400542e+01 -1.39507791e+01 -6.11699058e+01 7 6.78571888e+01 -6.57202841e+01 -4.90165486e+00 8 6.95664537e+01 -4.63242397e+01 -1.91951602e+01 9 -8.43788813e+01 9.62655915e-02 -1.04360966e+02 10 -2.22511627e+01 8.46367505e+01 -7.88156707e+01 11 -6.08396422e+01 4.96188044e+01 -3.80458548e+01 12 -8.62862702e+01 9.78918817e+01 2.26390660e-01 13 3.62197834e+01 1.87307841e+01 -1.46780340e+02 14 5.45898020e+01 7.00260442e+01 -8.51585200e+01 15 1.19098964e+02 -3.10439498e+00 -5.22711933e+00 16 3.82319291e+01 1.35760853e+02 -2.82549553e+01 17 -7.56505597e+01 -7.35249066e+01 2.22511381e+01 18 -3.01750289e+01 -7.70613853e+01 6.78728176e+01 19 1.52783331e+01 -8.72047532e+01 5.37276698e+01 20 -7.53061933e+01 7.72534241e+00 6.91735772e+01 21 4.31848033e+01 -1.11665237e+02 3.85914108e+01 22 1.16734600e+02 -3.45129421e+01 3.69885689e+01 23 2.88226740e+01 -3.53439307e+01 2.68410409e+01 24 3.80929523e+01 -4.84780592e+01 8.68473394e+01 25 -1.47129975e+02 5.29240053e+01 4.82353957e+01 26 -4.92128471e+01 1.27881103e+02 2.43982005e+01 27 -3.93978028e+01 1.80173393e+01 1.37947178e+02 28 -5.69629688e+01 5.64753479e+01 5.29481771e+01 29 7.02002533e+01 2.80903554e+01 3.57191571e+01 30 7.77678811e+01 6.95611340e+01 2.46088123e+01 31 7.75871692e+01 1.70895067e+01 7.20797460e+01 32 3.71716639e+01 1.02144030e+02 9.34938715e+01 MIXED STRUCTURE (pbc=True)-- Species = Cd Te (Configuration in file "config-T-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3829.1899560145766 Forces: 1 -8.57903246e+01 -6.51735359e+01 -7.62448999e+00 2 -2.75153137e+00 6.01617477e+01 -3.04330850e+01 3 -4.05827488e+01 -4.17151804e+01 8.09483779e+01 4 -5.01772378e+01 -1.38863820e+01 6.79620402e+00 5 8.44614025e+01 1.10522963e+01 -3.74847927e+01 6 -1.06781540e+01 -1.90820862e+01 -2.18433322e+01 7 9.68073971e+00 -3.82233308e+01 1.15984218e+01 8 2.75717448e+01 3.82702818e+00 5.02941228e+01 9 -1.84840294e+01 1.19467454e+01 -6.51606462e+01 10 -5.06231659e+01 -1.83269494e+01 -1.47423564e+01 11 -2.29622591e+01 -1.01137194e+01 3.89810340e+01 12 -4.95460192e+01 4.91663310e+01 6.33805017e+01 13 4.27895732e+01 -1.17192118e+01 -2.95590645e+01 14 5.08983955e+01 4.43437707e+01 -5.15610024e+01 15 4.96205894e+01 -3.03338945e+01 5.07602956e+01 16 3.34067688e+01 3.86461089e+01 4.16963065e+01 17 -3.98535377e+01 -3.24822363e+01 2.16682972e+01 18 1.93980488e+01 -3.76336124e+01 1.88618551e+01 19 1.22861455e+01 -3.31606647e+01 -6.32907286e+01 20 -8.03226824e+01 4.93155485e+01 -5.73665448e+01 21 6.17957128e+01 2.68394361e+01 1.83871301e+01 22 -4.90797294e+00 -3.89831226e+01 5.07368149e+01 23 3.80262464e+01 -1.31602113e+01 -5.09670693e+01 24 2.49192359e+01 -1.23703757e+01 -2.88054309e+01 25 -3.77536084e+01 7.14870784e+01 3.02538348e+01 26 -6.18114705e+01 -1.42762209e+01 1.92724747e+01 27 -5.43083057e+01 1.67166744e-01 -2.63291888e+01 28 -6.54664583e+01 1.37767833e+01 -1.22755012e+01 29 4.99895929e+01 -1.14384505e+01 -2.78220560e+01 30 5.79449263e+01 7.41662739e+00 4.63351965e+01 31 4.96634060e+01 2.15035015e+01 -2.11726527e+01 32 6.35669777e+01 3.24290147e+01 -3.53292570e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.