!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KoJimLee_2012_FeP__MO_179420363944_001 Supported species : Fe P random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -2.8032576413372157 Forces: 1 -5.34259513e+00 -5.58284499e+00 -8.66926903e+00 2 -5.51122080e+00 9.29786667e+00 -5.22871934e+00 3 1.83245202e+00 -6.64801542e+00 5.16254631e+00 4 -4.75131828e+00 5.38944129e+00 3.12180867e+00 5 -1.32971317e-01 -1.55006146e+01 -2.72765519e+00 6 9.96739650e+00 7.58797702e+00 -7.92221364e+00 7 5.60009464e+00 -2.42573597e+01 -1.98465714e+01 8 -1.13113441e+01 -1.13621099e+01 -4.00313406e+00 9 -2.40179093e+00 -1.13411094e+01 -1.24021333e+01 10 -3.70572593e+00 1.03799074e+01 -1.38091591e+01 11 -7.64298617e+00 -6.42125077e+00 -9.68969029e+00 12 -8.27501212e+00 1.05426574e+01 1.05339367e+01 13 -9.40714792e+00 -1.09234857e+01 -3.25020881e+01 14 5.84183541e+00 7.57983271e+00 -4.92449213e+00 15 3.05574664e+01 -9.76157998e+00 3.88471536e+00 16 2.99084341e+00 2.49404558e+01 7.90467191e+00 17 -9.38993423e+00 -6.53124388e+00 -4.79684275e+00 18 4.00732020e+00 2.32393049e+00 2.11050624e+00 19 4.32364752e+00 -7.62752690e+00 5.94906619e+00 20 -3.59374325e+00 5.22178470e+00 5.39544915e+00 21 -9.80152798e+00 -7.98783475e+00 6.61330024e+00 22 1.65936194e+01 1.81404329e+01 1.97107331e+01 23 2.12633112e+00 -5.69731042e-01 3.44197681e+00 24 1.34808781e+00 1.70226454e+00 2.93970263e+00 25 -1.71161042e+01 -5.27466253e+00 -4.92643089e+00 26 -4.93106630e+00 1.89232539e+01 -5.38108864e+00 27 1.35669038e+01 -2.62226522e+01 1.37889086e+01 28 -2.21820712e+01 2.15210757e+01 7.25001125e+00 29 -1.57462833e+00 -6.89336675e+00 1.16829040e+01 30 8.14783851e+00 1.33924135e+01 8.02729057e+00 31 1.24416456e+01 -4.84186963e+00 7.52352224e+00 32 7.72570580e+00 1.08039640e+01 1.17884380e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -2.8032576413372157 Forces: 1 -5.34259513e+00 -5.58284499e+00 -8.66926903e+00 2 -5.51122080e+00 9.29786667e+00 -5.22871934e+00 3 1.83245202e+00 -6.64801542e+00 5.16254631e+00 4 -4.75131828e+00 5.38944129e+00 3.12180867e+00 5 -1.32971317e-01 -1.55006146e+01 -2.72765519e+00 6 9.96739650e+00 7.58797702e+00 -7.92221364e+00 7 5.60009464e+00 -2.42573597e+01 -1.98465714e+01 8 -1.13113441e+01 -1.13621099e+01 -4.00313406e+00 9 -2.40179093e+00 -1.13411094e+01 -1.24021333e+01 10 -3.70572593e+00 1.03799074e+01 -1.38091591e+01 11 -7.64298617e+00 -6.42125077e+00 -9.68969029e+00 12 -8.27501212e+00 1.05426574e+01 1.05339367e+01 13 -9.40714792e+00 -1.09234857e+01 -3.25020881e+01 14 5.84183541e+00 7.57983271e+00 -4.92449213e+00 15 3.05574664e+01 -9.76157998e+00 3.88471536e+00 16 2.99084341e+00 2.49404558e+01 7.90467191e+00 17 -9.38993423e+00 -6.53124388e+00 -4.79684275e+00 18 4.00732020e+00 2.32393049e+00 2.11050624e+00 19 4.32364752e+00 -7.62752690e+00 5.94906619e+00 20 -3.59374325e+00 5.22178470e+00 5.39544915e+00 21 -9.80152798e+00 -7.98783475e+00 6.61330024e+00 22 1.65936194e+01 1.81404329e+01 1.97107331e+01 23 2.12633112e+00 -5.69731042e-01 3.44197681e+00 24 1.34808781e+00 1.70226454e+00 2.93970263e+00 25 -1.71161042e+01 -5.27466253e+00 -4.92643089e+00 26 -4.93106630e+00 1.89232539e+01 -5.38108864e+00 27 1.35669038e+01 -2.62226522e+01 1.37889086e+01 28 -2.21820712e+01 2.15210757e+01 7.25001125e+00 29 -1.57462833e+00 -6.89336675e+00 1.16829040e+01 30 8.14783851e+00 1.33924135e+01 8.02729057e+00 31 1.24416456e+01 -4.84186963e+00 7.52352224e+00 32 7.72570580e+00 1.08039640e+01 1.17884380e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = P (Configuration in file "config-F-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8.90505873610748 Forces: 1 -5.65034375e+00 -2.32397870e+00 -4.16777799e+00 2 -7.12543850e+00 3.97021382e+00 -2.66073206e+01 3 3.44896493e+00 -1.21164861e+01 1.69329287e+00 4 -1.69621321e+01 -1.00170305e+01 5.82963081e+00 5 5.00942258e+00 -1.03294916e+01 -8.38621802e+00 6 6.22664586e+00 1.54532091e+00 -5.44685093e+00 7 3.69184867e+00 -3.92891063e+00 2.15180680e+00 8 6.66044100e+00 -1.28834094e+01 1.03697848e+01 9 -1.00395844e+01 2.68392461e+00 -1.59291374e+01 10 -1.00244129e+01 1.42970308e+01 -1.94656603e+00 11 -5.82337466e-01 4.86955247e+00 2.20654349e+01 12 -1.41302068e+01 2.75259220e+01 -1.84496215e+01 13 1.46892769e+01 -7.41457555e+00 -2.49433317e+01 14 7.41764320e+00 2.06377245e+00 -5.88075409e+00 15 8.43725200e+00 5.36429401e+00 -1.02492475e+01 16 1.68331852e+00 1.06336072e+01 1.01660425e+01 17 -1.59924464e+01 -1.06122649e+01 -1.50028416e+01 18 1.66721309e+00 5.21640121e+00 -7.30111053e+00 19 1.01267629e+01 -1.04570336e+01 1.80764103e+01 20 -8.07655494e+00 8.65671393e+00 1.80628351e+01 21 6.13571164e+00 -2.68443962e+00 8.17790606e-01 22 1.09308761e+01 -1.38150266e+01 -2.73786100e+00 23 5.40101052e+00 -5.72793694e+00 1.08379273e+00 24 -1.32806472e+01 -1.99079161e+00 7.59534905e+00 25 -2.90604101e+00 -2.87494281e+01 6.12750810e+00 26 2.28974453e+01 1.48990061e+01 -4.50299238e+00 27 2.00557275e+00 3.56805990e-01 9.01948657e+00 28 -1.99708930e+01 4.56823619e+00 1.94445679e+01 29 -2.17308992e+00 1.30058030e+01 9.99296831e+00 30 1.09159630e+01 3.79897265e+00 -7.00375358e+00 31 8.64757755e+00 7.79426124e+00 9.47178193e+00 32 -9.07881823e+00 1.80096532e+00 6.58690148e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = P (Configuration in file "config-T-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8.90505873610748 Forces: 1 -5.65034375e+00 -2.32397870e+00 -4.16777799e+00 2 -7.12543850e+00 3.97021382e+00 -2.66073206e+01 3 3.44896493e+00 -1.21164861e+01 1.69329287e+00 4 -1.69621321e+01 -1.00170305e+01 5.82963081e+00 5 5.00942258e+00 -1.03294916e+01 -8.38621802e+00 6 6.22664586e+00 1.54532091e+00 -5.44685093e+00 7 3.69184867e+00 -3.92891063e+00 2.15180680e+00 8 6.66044100e+00 -1.28834094e+01 1.03697848e+01 9 -1.00395844e+01 2.68392461e+00 -1.59291374e+01 10 -1.00244129e+01 1.42970308e+01 -1.94656603e+00 11 -5.82337466e-01 4.86955247e+00 2.20654349e+01 12 -1.41302068e+01 2.75259220e+01 -1.84496215e+01 13 1.46892769e+01 -7.41457555e+00 -2.49433317e+01 14 7.41764320e+00 2.06377245e+00 -5.88075409e+00 15 8.43725200e+00 5.36429401e+00 -1.02492475e+01 16 1.68331852e+00 1.06336072e+01 1.01660425e+01 17 -1.59924464e+01 -1.06122649e+01 -1.50028416e+01 18 1.66721309e+00 5.21640121e+00 -7.30111053e+00 19 1.01267629e+01 -1.04570336e+01 1.80764103e+01 20 -8.07655494e+00 8.65671393e+00 1.80628351e+01 21 6.13571164e+00 -2.68443962e+00 8.17790606e-01 22 1.09308761e+01 -1.38150266e+01 -2.73786100e+00 23 5.40101052e+00 -5.72793694e+00 1.08379273e+00 24 -1.32806472e+01 -1.99079161e+00 7.59534905e+00 25 -2.90604101e+00 -2.87494281e+01 6.12750810e+00 26 2.28974453e+01 1.48990061e+01 -4.50299238e+00 27 2.00557275e+00 3.56805990e-01 9.01948657e+00 28 -1.99708930e+01 4.56823619e+00 1.94445679e+01 29 -2.17308992e+00 1.30058030e+01 9.99296831e+00 30 1.09159630e+01 3.79897265e+00 -7.00375358e+00 31 8.64757755e+00 7.79426124e+00 9.47178193e+00 32 -9.07881823e+00 1.80096532e+00 6.58690148e+00 MIXED STRUCTURE (pbc=False)-- Species = Fe P (Configuration in file "config-F-FeP.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10.140878414000152 Forces: 1 -5.87674210e+00 -5.19008054e+00 -6.98853627e+00 2 6.85547870e+00 1.24044107e+01 -2.49205624e+01 3 1.16179090e+01 -5.66319514e+01 -2.31629762e+01 4 -2.35077696e+01 1.27078576e+01 -8.43241977e+00 5 2.76413346e+00 -1.37357798e+01 -1.43581133e+01 6 9.97455167e+00 -4.29020964e+00 -4.43017674e+00 7 4.84752600e+00 -6.97025941e+00 -1.73782922e+00 8 1.80845091e+01 1.18533774e+01 -4.55145681e+00 9 -9.29190045e+00 1.06917355e+00 -6.82592247e+00 10 9.10534891e+00 3.46585687e+00 -1.44436319e+01 11 1.79095341e+00 7.74527360e+00 -3.63857474e+00 12 -1.17733649e+01 6.23585239e+00 1.13373421e+01 13 -7.64878255e+00 8.15583900e+00 -9.41050967e+00 14 1.51943242e+01 4.13275224e+00 -1.34261877e+01 15 6.53295169e+00 -8.02075926e+00 -8.57284647e+00 16 -1.18011342e+01 1.09313318e+01 1.32546460e+00 17 -2.42216630e+01 -1.50711195e+01 1.30598156e+01 18 1.76348906e+00 3.19955869e+01 5.18459758e+01 19 4.32078719e+00 -6.31962084e+00 1.25566307e+01 20 -1.46818260e+01 -1.04719959e+01 4.01418839e+00 21 -1.00083386e-01 -1.43576464e+01 2.98662556e+00 22 1.82274838e+01 1.62884447e+01 -2.25481515e+01 23 1.12941986e+01 -1.78297989e+01 1.20702263e+01 24 -2.21245316e+01 8.75032770e+00 2.25084600e+01 25 -1.00939219e+01 -5.73505750e+00 -1.23840216e+01 26 -2.97486235e+01 3.13406997e+01 5.18153883e+00 27 1.98814960e+01 -1.95897104e-01 6.67256350e+00 28 -7.65556344e+00 1.33954237e+01 1.10387963e+01 29 2.35411214e+01 -3.04055077e+01 6.36805606e+00 30 7.74294831e+00 1.23234302e+01 5.98962694e+00 31 3.11947694e-01 -1.12645802e+00 4.96331018e+00 32 4.67474809e+00 3.55650386e+00 7.91329603e+00 MIXED STRUCTURE (pbc=True)-- Species = Fe P (Configuration in file "config-T-FeP.xyz") ----------------------------------------------------------------------------------------------------- Energy = 29.692566627326826 Forces: 1 -7.65370335e+00 6.26587977e-01 -9.59871972e+00 2 1.22179931e+01 1.13617710e+01 -1.05676536e+01 3 1.31545937e+01 -4.03526167e+01 -1.18769601e+01 4 -2.11528507e+01 1.77422548e+01 -8.03015555e+00 5 6.04458343e+00 -5.80817829e+00 -1.49043809e+01 6 8.70633448e+00 -3.91022530e+00 -5.56607048e-01 7 -1.00136616e+00 -1.17461722e+00 -2.97550275e+00 8 2.20721602e+01 1.23997323e+01 -8.62564042e+00 9 -5.37476538e+00 1.48777484e+00 -4.65550557e+00 10 -1.77227988e+00 -3.16044296e+00 -1.45384773e+01 11 7.43780133e-01 7.75015795e+00 -3.98181393e+00 12 -1.14060263e+01 -1.46819310e+01 9.73936890e+00 13 -2.80547658e+00 5.38117751e+00 -2.04048553e-01 14 1.67375101e+01 1.39637894e+00 -1.54768405e+01 15 2.50124440e+00 -9.16848714e+00 -7.17241364e+00 16 -6.53952808e+00 6.71743186e-02 3.49091676e+00 17 -1.73726818e+01 -3.09985400e+00 1.45610192e+01 18 4.30669135e+00 3.52074837e+01 5.48166582e+01 19 1.12702451e+00 -6.04319864e+00 6.81305355e+00 20 -1.11843812e+01 -4.70806023e+00 -9.95909516e+00 21 -9.42703404e+00 -1.35241821e+01 1.36934488e+00 22 1.64945379e+01 1.75555582e+01 -2.37549637e+01 23 8.40175986e+00 -1.96081980e+01 1.30014785e+01 24 -2.42361487e+01 8.69246516e+00 1.77285275e+01 25 2.63859199e+00 -9.83216786e+00 -7.27587486e+00 26 -2.54427438e+01 2.39751701e+01 9.10693024e+00 27 1.13576800e+01 -3.99630527e+00 -5.42363680e+00 28 -4.24606903e+00 1.19331692e+01 1.06911120e+01 29 2.26067295e+01 -3.12006127e+01 5.61412975e+00 30 2.38044415e+00 1.30538826e+01 6.82910648e+00 31 -1.29341633e+01 5.84522101e-01 3.04470299e+00 32 1.10575593e+01 1.05381673e+00 2.77194123e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.