!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 Supported species : Cd Se 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 = 544.5812012166995 Forces: 1 -1.41201553e+01 -4.67357666e+01 -3.74737044e+01 2 -1.57243821e+01 1.20478847e+01 -3.72882084e+01 3 1.19496501e+01 -3.00501973e+01 -1.07148297e+01 4 -2.72591461e+01 3.11040741e+01 2.98831030e+01 5 1.05966843e+01 -4.84577108e+01 -2.02777186e+01 6 2.54312129e+01 3.80412740e+00 -3.22876668e+01 7 2.75995753e+01 -8.00024559e+01 -5.81889728e+01 8 -5.58711079e+01 -5.31334211e+01 1.05100970e+01 9 -4.27559028e+01 3.01223590e-01 -4.95265211e+01 10 -1.93088001e+01 6.40964950e+01 -5.77506497e+01 11 -2.54805417e+01 -3.99341276e+01 4.09641617e+01 12 -2.74217364e+01 3.27942855e+01 -7.59557637e+00 13 -1.57934589e+00 -1.30162911e+01 -1.17439810e+02 14 2.57201237e+01 2.63930876e+01 -1.88900293e+01 15 1.14908321e+02 1.06631604e+01 1.59446433e+01 16 1.58143493e+01 8.21345734e+01 3.21790901e+01 17 -5.01218633e+01 -2.58777250e+01 -4.78512167e+00 18 1.85326480e+01 3.47496228e+01 -1.60928175e+01 19 1.01736008e+01 -4.46822297e+01 3.29869577e+01 20 -2.78050371e+01 1.41006295e+01 2.92124853e+01 21 -3.05505129e+01 -3.38230046e+01 1.77378728e+01 22 5.75060240e+01 5.05193928e+01 5.80585678e+01 23 1.65754242e+01 -8.68389149e+00 2.20895220e+01 24 8.05047844e+00 6.34798801e+00 2.39811626e+01 25 -4.31946966e+01 -3.32139337e+01 -1.99129138e+01 26 -1.19005411e+01 6.15658461e+01 -2.38833499e+01 27 3.58545407e+01 -7.74556165e+01 5.48834574e+01 28 -7.40275763e+01 6.97960027e+01 2.98091083e+01 29 -1.85053532e+01 -3.31008404e+01 1.89320418e+01 30 3.23418785e+01 3.82803117e+01 1.46306689e+01 31 4.80475864e+01 -1.44740122e+01 3.28811443e+01 32 2.65246014e+01 4.39425187e+01 4.74238055e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 544.5812012166995 Forces: 1 -1.41201553e+01 -4.67357666e+01 -3.74737044e+01 2 -1.57243821e+01 1.20478847e+01 -3.72882084e+01 3 1.19496501e+01 -3.00501973e+01 -1.07148297e+01 4 -2.72591461e+01 3.11040741e+01 2.98831030e+01 5 1.05966843e+01 -4.84577108e+01 -2.02777186e+01 6 2.54312129e+01 3.80412740e+00 -3.22876668e+01 7 2.75995753e+01 -8.00024559e+01 -5.81889728e+01 8 -5.58711079e+01 -5.31334211e+01 1.05100970e+01 9 -4.27559028e+01 3.01223590e-01 -4.95265211e+01 10 -1.93088001e+01 6.40964950e+01 -5.77506497e+01 11 -2.54805417e+01 -3.99341276e+01 4.09641617e+01 12 -2.74217364e+01 3.27942855e+01 -7.59557637e+00 13 -1.57934589e+00 -1.30162911e+01 -1.17439810e+02 14 2.57201237e+01 2.63930876e+01 -1.88900293e+01 15 1.14908321e+02 1.06631604e+01 1.59446433e+01 16 1.58143493e+01 8.21345734e+01 3.21790901e+01 17 -5.01218633e+01 -2.58777250e+01 -4.78512167e+00 18 1.85326480e+01 3.47496228e+01 -1.60928175e+01 19 1.01736008e+01 -4.46822297e+01 3.29869577e+01 20 -2.78050371e+01 1.41006295e+01 2.92124853e+01 21 -3.05505129e+01 -3.38230046e+01 1.77378728e+01 22 5.75060240e+01 5.05193928e+01 5.80585678e+01 23 1.65754242e+01 -8.68389149e+00 2.20895220e+01 24 8.05047844e+00 6.34798801e+00 2.39811626e+01 25 -4.31946966e+01 -3.32139337e+01 -1.99129138e+01 26 -1.19005411e+01 6.15658461e+01 -2.38833499e+01 27 3.58545407e+01 -7.74556165e+01 5.48834574e+01 28 -7.40275763e+01 6.97960027e+01 2.98091083e+01 29 -1.85053532e+01 -3.31008404e+01 1.89320418e+01 30 3.23418785e+01 3.82803117e+01 1.46306689e+01 31 4.80475864e+01 -1.44740122e+01 3.28811443e+01 32 2.65246014e+01 4.39425187e+01 4.74238055e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 441.12837761457223 Forces: 1 -2.41441857e+01 -1.81330276e+01 -1.62642613e+01 2 -1.24708687e+01 -6.51857471e+00 -5.98267157e+01 3 -2.21721432e+00 -4.04347589e+01 9.15974916e+00 4 -5.86488924e+01 -2.06036643e+01 1.48487275e+00 5 1.26978083e+01 -2.94459591e+01 -3.45071752e+01 6 2.55339522e+01 -1.13084579e+01 -2.48085053e+01 7 1.96859615e+01 -1.49801214e+01 2.34822262e+00 8 2.90064980e+01 -6.21299880e+00 2.55482660e+01 9 -2.88191018e+01 5.14137186e+00 -2.79905348e+01 10 -2.89254874e+01 4.50492827e+01 -2.41978335e+01 11 1.61906920e+01 2.22618908e+01 -1.71581687e+01 12 -3.50176257e+01 5.18453906e+01 -3.66402806e+01 13 1.76243848e+01 -1.72491615e+01 -4.21922635e+01 14 2.07282794e+01 1.71757337e+01 -1.53114447e+01 15 3.16979983e+01 8.16993777e+00 1.98046502e+01 16 1.07384664e+01 3.65954063e+01 1.74405582e+01 17 -3.04473013e+01 -2.06266243e+01 -1.76869024e+01 18 5.68796676e+00 -2.61287621e+01 1.05111144e+01 19 1.46569587e+01 -2.93602140e+01 2.82567232e+01 20 -3.19200110e+01 8.18944071e+00 3.14428361e+01 21 7.68754581e+00 -2.34362892e+01 3.50227356e-01 22 2.50096168e+01 -8.99526680e+00 -1.78142051e+01 23 8.73012693e+00 -1.05180919e+01 8.58871798e+00 24 9.13078623e+00 -1.75385706e+01 2.95891762e+01 25 -5.04770466e+01 -2.54863387e+01 2.62808769e+01 26 2.57097782e+01 4.99035813e+01 3.53434365e+00 27 -8.32548032e+00 1.58072822e+01 3.87726127e+01 28 -3.70639844e+01 1.48079562e+01 3.96648039e+01 29 2.84268835e+01 1.04392286e+01 6.81817995e+00 30 2.19304563e+01 1.30306686e+01 -1.15937085e+01 31 2.09980045e+01 9.40193899e+00 2.31483940e+01 32 -3.39496532e+00 1.91577714e+01 2.32476740e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Se (Configuration in file "config-T-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 441.12837761457223 Forces: 1 -2.41441857e+01 -1.81330276e+01 -1.62642613e+01 2 -1.24708687e+01 -6.51857471e+00 -5.98267157e+01 3 -2.21721432e+00 -4.04347589e+01 9.15974916e+00 4 -5.86488924e+01 -2.06036643e+01 1.48487275e+00 5 1.26978083e+01 -2.94459591e+01 -3.45071752e+01 6 2.55339522e+01 -1.13084579e+01 -2.48085053e+01 7 1.96859615e+01 -1.49801214e+01 2.34822262e+00 8 2.90064980e+01 -6.21299880e+00 2.55482660e+01 9 -2.88191018e+01 5.14137186e+00 -2.79905348e+01 10 -2.89254874e+01 4.50492827e+01 -2.41978335e+01 11 1.61906920e+01 2.22618908e+01 -1.71581687e+01 12 -3.50176257e+01 5.18453906e+01 -3.66402806e+01 13 1.76243848e+01 -1.72491615e+01 -4.21922635e+01 14 2.07282794e+01 1.71757337e+01 -1.53114447e+01 15 3.16979983e+01 8.16993777e+00 1.98046502e+01 16 1.07384664e+01 3.65954063e+01 1.74405582e+01 17 -3.04473013e+01 -2.06266243e+01 -1.76869024e+01 18 5.68796676e+00 -2.61287621e+01 1.05111144e+01 19 1.46569587e+01 -2.93602140e+01 2.82567232e+01 20 -3.19200110e+01 8.18944071e+00 3.14428361e+01 21 7.68754581e+00 -2.34362892e+01 3.50227356e-01 22 2.50096168e+01 -8.99526680e+00 -1.78142051e+01 23 8.73012693e+00 -1.05180919e+01 8.58871798e+00 24 9.13078623e+00 -1.75385706e+01 2.95891762e+01 25 -5.04770466e+01 -2.54863387e+01 2.62808769e+01 26 2.57097782e+01 4.99035813e+01 3.53434365e+00 27 -8.32548032e+00 1.58072822e+01 3.87726127e+01 28 -3.70639844e+01 1.48079562e+01 3.96648039e+01 29 2.84268835e+01 1.04392286e+01 6.81817995e+00 30 2.19304563e+01 1.30306686e+01 -1.15937085e+01 31 2.09980045e+01 9.40193899e+00 2.31483940e+01 32 -3.39496532e+00 1.91577714e+01 2.32476740e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028.5547615198948 Forces: 1 -6.11652053e+01 -7.75913817e+01 -6.47483491e+01 2 3.51788820e+01 1.28987555e+01 -7.56328454e+01 3 3.31263008e+00 -9.30846437e+01 -2.78341367e+01 4 -9.88936873e+01 1.25960223e+01 2.98644052e+01 5 2.61929603e+01 -5.31806631e+01 -5.21490871e+01 6 3.81629762e+01 -1.88623340e+01 -5.71735364e+01 7 5.16465157e+01 -5.25927107e+01 -1.40584883e+01 8 -6.01599314e-01 2.12705051e+01 -5.98150046e+01 9 -8.06232159e+01 2.23944833e+01 -6.10086279e+01 10 -1.69922002e+00 4.19083099e+01 -5.15760537e+01 11 2.57926483e+01 2.90749755e+01 4.74434101e+01 12 -4.80651866e+01 3.88013305e+01 6.85149466e+00 13 1.32558592e+01 4.13001274e+00 -5.83657562e+01 14 2.82131579e+01 3.18945463e+01 -2.25808060e+01 15 5.53842781e+01 3.06392102e+01 4.13652428e-01 16 4.63629656e+01 4.35230195e+01 -1.44212108e+01 17 -6.97903584e+01 -4.95063018e+01 4.30689622e+01 18 -3.71948218e+01 1.19031119e+01 -1.86283425e+01 19 -1.37243214e+01 -5.23565593e+01 5.51568625e+01 20 -5.12240469e+01 -2.84751010e+01 5.85571579e+01 21 2.63265375e+01 -1.02632892e+02 4.97568541e+01 22 7.99642974e+01 -4.71084696e+00 2.56171634e+01 23 2.39621620e+01 -2.40138464e+01 2.21892581e+01 24 2.06283488e+01 -1.80338511e+01 9.60987235e+01 25 -5.71236752e+01 1.34875485e+01 -4.26316123e+01 26 -3.16685194e+01 5.40376982e+01 2.49713147e+01 27 -4.67718402e+01 -1.61772062e+01 8.13673660e+01 28 -4.33382412e+01 5.03542629e+01 3.49521069e+01 29 1.14627058e+01 1.40548719e+01 -6.31225672e+01 30 3.43627769e+01 3.74830522e+01 -7.77232079e+00 31 7.15559640e+01 1.24767229e+01 5.54612362e+01 32 5.01182732e+01 1.08289899e+02 5.97487770e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028.5547615198948 Forces: 1 -6.11652053e+01 -7.75913817e+01 -6.47483491e+01 2 3.51788820e+01 1.28987555e+01 -7.56328454e+01 3 3.31263008e+00 -9.30846437e+01 -2.78341367e+01 4 -9.88936873e+01 1.25960223e+01 2.98644052e+01 5 2.61929603e+01 -5.31806631e+01 -5.21490871e+01 6 3.81629762e+01 -1.88623340e+01 -5.71735364e+01 7 5.16465157e+01 -5.25927107e+01 -1.40584883e+01 8 -6.01599314e-01 2.12705051e+01 -5.98150046e+01 9 -8.06232159e+01 2.23944833e+01 -6.10086279e+01 10 -1.69922002e+00 4.19083099e+01 -5.15760537e+01 11 2.57926483e+01 2.90749755e+01 4.74434101e+01 12 -4.80651866e+01 3.88013305e+01 6.85149466e+00 13 1.32558592e+01 4.13001274e+00 -5.83657562e+01 14 2.82131579e+01 3.18945463e+01 -2.25808060e+01 15 5.53842781e+01 3.06392102e+01 4.13652428e-01 16 4.63629656e+01 4.35230195e+01 -1.44212108e+01 17 -6.97903584e+01 -4.95063018e+01 4.30689622e+01 18 -3.71948218e+01 1.19031119e+01 -1.86283425e+01 19 -1.37243214e+01 -5.23565593e+01 5.51568625e+01 20 -5.12240469e+01 -2.84751010e+01 5.85571579e+01 21 2.63265375e+01 -1.02632892e+02 4.97568541e+01 22 7.99642974e+01 -4.71084696e+00 2.56171634e+01 23 2.39621620e+01 -2.40138464e+01 2.21892581e+01 24 2.06283488e+01 -1.80338511e+01 9.60987235e+01 25 -5.71236752e+01 1.34875485e+01 -4.26316123e+01 26 -3.16685194e+01 5.40376982e+01 2.49713147e+01 27 -4.67718402e+01 -1.61772062e+01 8.13673660e+01 28 -4.33382412e+01 5.03542629e+01 3.49521069e+01 29 1.14627058e+01 1.40548719e+01 -6.31225672e+01 30 3.43627769e+01 3.74830522e+01 -7.77232079e+00 31 7.15559640e+01 1.24767229e+01 5.54612362e+01 32 5.01182732e+01 1.08289899e+02 5.97487770e+01 ERROR: Unable to perform verification check. Message = Cannot find a working configuration within # a reasonable lattice constant range.