!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 Supported species : Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 96.54069965684405 Forces: 1 -8.27669768e+00 -1.26687536e+01 -1.48320475e+01 2 -1.25585000e+01 2.67069249e+01 -8.61902963e+00 3 1.01664473e+01 -2.23985903e+01 -5.91833196e+00 4 -1.99873772e+01 1.01401079e+01 9.46996344e-01 5 1.90851001e+01 -2.75779314e+01 -1.69522261e+00 6 4.68176048e+00 5.00959122e+00 -8.86172002e+00 7 7.93050892e+00 -4.37938998e+01 -4.12923034e+01 8 -2.35346615e+01 -2.05041189e+01 -8.41292415e+00 9 -1.40715500e+01 -1.51482665e+01 -2.26442391e+01 10 -7.96462330e+00 3.01480501e+01 -2.80011288e+01 11 -2.24176495e+00 -1.73600865e+01 4.45686131e+00 12 -1.29842397e+01 2.26516535e+01 2.14138576e+00 13 -1.18901975e+01 -2.36349521e+01 -6.06674742e+01 14 1.28809636e+01 1.88965177e+01 -1.05473431e+01 15 5.56183910e+01 -1.42659682e+01 1.41250557e+01 16 1.07503031e+01 4.62076093e+01 1.61909922e+01 17 -2.44392086e+01 -1.16035822e+01 -1.03212305e+01 18 9.75290360e+00 1.55435940e+01 1.76599420e+01 19 1.69988540e+01 -1.35165349e+01 1.15141100e+01 20 -7.53593676e+00 1.76442063e+01 1.14711285e+01 21 -2.58901981e+01 -1.63370847e+01 1.01733204e+01 22 3.42664498e+01 3.90679683e+01 3.15888317e+01 23 5.84022812e+00 -1.79138026e+00 1.28552317e+01 24 6.62365460e-01 -5.47856492e+00 9.32078956e+00 25 -2.22627378e+01 -1.61215789e+01 1.58778653e+01 26 -1.03130458e+01 3.22277687e+01 -1.29345954e+01 27 1.67440880e+01 -5.00998014e+01 1.63798901e+01 28 -3.90403518e+01 3.35667108e+01 5.97527931e+00 29 -1.12271065e+01 -1.47008078e+01 1.07816005e+01 30 1.14169765e+01 2.34917206e+01 -1.02018834e-01 31 2.47673906e+01 -1.68721480e+01 1.99781102e+01 32 1.26554666e+01 2.25716269e+01 2.34122186e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 96.54069965684405 Forces: 1 -8.27669768e+00 -1.26687536e+01 -1.48320475e+01 2 -1.25585000e+01 2.67069249e+01 -8.61902963e+00 3 1.01664473e+01 -2.23985903e+01 -5.91833196e+00 4 -1.99873772e+01 1.01401079e+01 9.46996344e-01 5 1.90851001e+01 -2.75779314e+01 -1.69522261e+00 6 4.68176048e+00 5.00959122e+00 -8.86172002e+00 7 7.93050892e+00 -4.37938998e+01 -4.12923034e+01 8 -2.35346615e+01 -2.05041189e+01 -8.41292415e+00 9 -1.40715500e+01 -1.51482665e+01 -2.26442391e+01 10 -7.96462330e+00 3.01480501e+01 -2.80011288e+01 11 -2.24176495e+00 -1.73600865e+01 4.45686131e+00 12 -1.29842397e+01 2.26516535e+01 2.14138576e+00 13 -1.18901975e+01 -2.36349521e+01 -6.06674742e+01 14 1.28809636e+01 1.88965177e+01 -1.05473431e+01 15 5.56183910e+01 -1.42659682e+01 1.41250557e+01 16 1.07503031e+01 4.62076093e+01 1.61909922e+01 17 -2.44392086e+01 -1.16035822e+01 -1.03212305e+01 18 9.75290360e+00 1.55435940e+01 1.76599420e+01 19 1.69988540e+01 -1.35165349e+01 1.15141100e+01 20 -7.53593676e+00 1.76442063e+01 1.14711285e+01 21 -2.58901981e+01 -1.63370847e+01 1.01733204e+01 22 3.42664498e+01 3.90679683e+01 3.15888317e+01 23 5.84022812e+00 -1.79138026e+00 1.28552317e+01 24 6.62365460e-01 -5.47856492e+00 9.32078956e+00 25 -2.22627378e+01 -1.61215789e+01 1.58778653e+01 26 -1.03130458e+01 3.22277687e+01 -1.29345954e+01 27 1.67440880e+01 -5.00998014e+01 1.63798901e+01 28 -3.90403518e+01 3.35667108e+01 5.97527931e+00 29 -1.12271065e+01 -1.47008078e+01 1.07816005e+01 30 1.14169765e+01 2.34917206e+01 -1.02018834e-01 31 2.47673906e+01 -1.68721480e+01 1.99781102e+01 32 1.26554666e+01 2.25716269e+01 2.34122186e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.657874002985714 Forces: 1 -1.66536510e+01 -1.33228087e+01 -7.81675481e-01 2 1.31226847e+00 3.84384361e+00 -7.82520342e+00 3 -4.31156754e+00 -4.70584424e+01 -4.01518994e+01 4 -4.03266751e+00 -6.87959076e+00 -9.53339826e+00 5 3.18501799e+00 -6.93926975e+00 -3.18991585e+00 6 6.44649901e+00 -4.55762971e-01 -2.11074534e+00 7 2.03868798e+01 -3.58650383e+00 -2.65866717e+01 8 1.54230252e+01 5.09293576e+00 -3.47736417e+00 9 -5.26903881e+00 -2.12323600e+00 -2.44667827e+00 10 7.68969820e-01 1.25435037e+01 -9.85586981e+00 11 -2.13301365e+01 -1.21879746e+00 2.76034662e+01 12 -4.84809416e+00 3.69042604e+00 -3.09884797e+00 13 2.94502363e+01 9.24093025e+00 -2.32079505e+01 14 1.09031216e+00 6.70667069e-01 -3.10083608e+00 15 1.35264633e+00 -6.74088335e+00 -5.98945633e+00 16 1.47395331e+00 3.80017438e+00 1.52677720e+00 17 -2.71036604e+01 -1.09788039e+01 -2.20760519e+01 18 -6.50132678e+00 4.06304749e+01 5.01661521e+01 19 2.87270559e+01 -1.13618916e+00 2.44721126e+01 20 -5.95692737e+00 5.27053972e+00 5.17807910e+00 21 -2.71115714e+01 -1.51725063e+01 2.51974045e+01 22 1.11157835e+01 1.48940291e+01 2.47704846e-01 23 1.01615831e+00 -3.65346523e-01 2.04246083e+00 24 1.58922894e+01 -1.84954407e+01 6.71900607e+00 25 -1.99756415e+00 6.06074693e+00 7.38505509e+00 26 -3.10783001e+01 2.81700065e+01 -9.80705305e+00 27 -5.02839775e+01 -1.47894392e+00 3.46294731e+01 28 -4.34056092e-01 1.83750465e+00 2.35851559e+00 29 5.39554128e+01 -2.70889103e+01 -4.58648888e+01 30 3.17951050e+00 6.19631480e+00 5.10225085e+00 31 1.48362784e+00 2.27322804e-01 1.69949849e+00 32 1.06528928e+01 2.08720157e+01 2.47765497e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.657874002985714 Forces: 1 -1.66536510e+01 -1.33228087e+01 -7.81675481e-01 2 1.31226847e+00 3.84384361e+00 -7.82520342e+00 3 -4.31156754e+00 -4.70584424e+01 -4.01518994e+01 4 -4.03266751e+00 -6.87959076e+00 -9.53339826e+00 5 3.18501799e+00 -6.93926975e+00 -3.18991585e+00 6 6.44649901e+00 -4.55762971e-01 -2.11074534e+00 7 2.03868798e+01 -3.58650383e+00 -2.65866717e+01 8 1.54230252e+01 5.09293576e+00 -3.47736417e+00 9 -5.26903881e+00 -2.12323600e+00 -2.44667827e+00 10 7.68969820e-01 1.25435037e+01 -9.85586981e+00 11 -2.13301365e+01 -1.21879746e+00 2.76034662e+01 12 -4.84809416e+00 3.69042604e+00 -3.09884797e+00 13 2.94502363e+01 9.24093025e+00 -2.32079505e+01 14 1.09031216e+00 6.70667069e-01 -3.10083608e+00 15 1.35264633e+00 -6.74088335e+00 -5.98945633e+00 16 1.47395331e+00 3.80017438e+00 1.52677720e+00 17 -2.71036604e+01 -1.09788039e+01 -2.20760519e+01 18 -6.50132678e+00 4.06304749e+01 5.01661521e+01 19 2.87270559e+01 -1.13618916e+00 2.44721126e+01 20 -5.95692737e+00 5.27053972e+00 5.17807910e+00 21 -2.71115714e+01 -1.51725063e+01 2.51974045e+01 22 1.11157835e+01 1.48940291e+01 2.47704846e-01 23 1.01615831e+00 -3.65346523e-01 2.04246083e+00 24 1.58922894e+01 -1.84954407e+01 6.71900607e+00 25 -1.99756415e+00 6.06074693e+00 7.38505509e+00 26 -3.10783001e+01 2.81700065e+01 -9.80705305e+00 27 -5.02839775e+01 -1.47894392e+00 3.46294731e+01 28 -4.34056092e-01 1.83750465e+00 2.35851559e+00 29 5.39554128e+01 -2.70889103e+01 -4.58648888e+01 30 3.17951050e+00 6.19631480e+00 5.10225085e+00 31 1.48362784e+00 2.27322804e-01 1.69949849e+00 32 1.06528928e+01 2.08720157e+01 2.47765497e+01 MIXED STRUCTURE (pbc=False)-- Species = Co Ni (Configuration in file "config-F-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 36.089187550833586 Forces: 1 -3.94067181e+01 -7.06936398e+00 -2.92480936e+01 2 2.04877883e+01 -2.15257606e+01 -2.71302501e+01 3 3.84706666e+01 -1.66061209e+01 2.54848567e+01 4 -3.42539193e+01 -9.65180301e+00 -9.27350131e+00 5 -1.19110005e+01 -6.89605559e+00 -1.11554726e+01 6 7.32473092e+00 8.61484875e+00 -5.54376573e+00 7 1.47416803e+01 -6.13266853e+00 3.01282659e+00 8 1.07772324e+01 -1.91440892e+01 1.98413949e+01 9 -2.98113628e+01 2.22079235e+01 -1.81334589e+01 10 -1.59077659e+01 8.02381154e+00 -3.54055031e+01 11 3.84572842e+01 -1.65393554e+01 -8.33762558e+00 12 -3.81758019e+01 2.95844814e+01 3.25078091e-01 13 1.32510203e+01 1.06138587e+01 -2.58700766e+01 14 5.38808348e+00 8.87820037e-01 -3.30509022e+00 15 1.04837377e+01 8.54498127e+00 -3.82533370e+00 16 2.26217189e+01 1.04971434e+01 2.77466785e+01 17 -2.96955004e+01 -3.68205603e+01 -2.45150336e+00 18 2.64332685e+01 1.57472086e+01 4.92344732e-01 19 7.70780050e+00 -1.15799298e+01 2.12520335e+01 20 -1.10432773e+01 7.14647912e+00 2.41570917e+01 21 -5.79913213e+00 -1.63486761e+01 -1.37046930e+01 22 1.24636298e+01 -8.34235239e+00 -5.41929330e+00 23 1.24833747e+01 -7.37524791e+00 1.12895536e+01 24 -1.14578199e+01 1.42508927e+01 1.14659736e+01 25 -1.74767782e+01 1.77070613e+01 2.47849706e+01 26 5.99204060e+00 1.31639288e+01 5.82593543e+00 27 2.88959217e+00 -7.22886930e+00 4.63157303e+00 28 -9.02983885e+00 4.52345292e+00 6.54626568e+00 29 -1.39470514e+01 1.05797045e+00 -9.12026161e+00 30 8.76254745e+00 1.17666084e+01 -5.94046773e+00 31 5.79919070e+00 4.25986274e-01 2.32334606e+01 32 3.38057910e+00 6.49639595e+00 3.77435324e+00 MIXED STRUCTURE (pbc=True)-- Species = Co Ni (Configuration in file "config-T-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28.423780597148273 Forces: 1 -2.70888380e+01 -8.72991968e+00 -3.20182174e+01 2 2.04234232e+01 -2.18570601e+01 -2.55362558e+01 3 3.24690949e+01 1.38640278e+00 2.98904671e+01 4 -1.42360732e+01 -9.39074634e+00 -1.99984302e+01 5 -1.51681143e+01 1.29207122e+01 -1.26104841e+01 6 -2.39697898e+00 2.01140383e+01 1.66105681e+00 7 7.75825545e+00 -1.73086541e+00 7.85766160e+00 8 1.06834949e+01 -1.88229008e+01 1.96541926e+01 9 -2.70724955e+01 2.35668122e+01 -1.76312594e+01 10 -1.17706007e+01 -2.22369682e+00 -3.30330955e+01 11 3.74008253e+01 -1.63237956e+01 -9.37973003e+00 12 -3.20539876e+01 2.14491445e+01 5.30250173e+00 13 1.70227446e+01 9.93690641e+00 -1.84260405e+01 14 1.82268329e-01 -5.36282436e+00 -1.13477512e+01 15 4.39729668e+00 1.14931269e+01 -4.37824705e+00 16 2.09291694e+01 -1.25767500e+01 3.75327992e+01 17 -2.19580998e+01 -3.64650842e+01 -3.34296390e-01 18 2.50263079e+01 1.40696861e+01 -2.61281589e-02 19 5.55334671e+00 -6.08849108e+00 2.29246152e+01 20 5.45810936e+00 6.68893931e+00 3.29831790e+01 21 -1.55619117e+00 -2.14748534e+00 -2.28250246e+01 22 -2.80479302e+01 -8.55778967e+00 -2.53088738e+00 23 1.94457870e+01 -1.29267590e+01 -7.66890330e+00 24 -1.10657367e+01 1.35124464e+01 1.14863514e+01 25 -4.31336760e+00 2.11412601e+01 2.31242327e+01 26 7.25485835e+00 6.59952000e+00 5.01076017e+00 27 -2.57908890e+00 -7.26830372e+00 -5.57390617e+00 28 -2.59469188e+00 2.30602869e+00 1.25773492e+01 29 -1.26123267e+01 1.50119166e+00 -9.34544138e+00 30 -6.56438837e+00 1.07382727e+01 -1.40969587e+01 31 5.21291204e+00 2.32232321e+00 2.25535303e+01 32 1.86101531e+00 -9.27433946e+00 1.42023603e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.