!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 Supported species : Ga N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48.35004379863623 Forces: 1 -4.98417756e+00 -4.97141436e+00 -6.93758124e+00 2 -5.28923366e+00 5.91344739e+00 -8.33585544e+00 3 -1.45216622e+00 -7.60568980e+00 4.15754249e+00 4 -7.08692449e+00 1.02769650e-01 2.63295124e+00 5 8.53768138e+00 -8.24660986e+00 -5.04831110e+00 6 5.53516764e+00 6.10224256e-02 -7.25496651e+00 7 4.55514932e+00 -1.87707995e+01 -1.24546382e+01 8 -8.33376154e+00 -1.07874447e+01 -1.39572573e+01 9 -1.14305079e+01 -3.41965935e+00 -1.38604961e+01 10 -5.26243695e+00 1.25396584e+01 -1.31950278e+01 11 -1.07317649e+01 -9.44473286e+00 5.65825410e+00 12 -1.19789614e+01 1.10926760e+01 2.40448872e+00 13 8.74872552e+00 -6.93751124e+00 -2.13098552e+01 14 6.95503323e+00 5.12185979e+00 -4.07179900e+00 15 2.35781389e+01 3.18046770e+00 -5.61061113e+00 16 7.71748606e+00 2.02016730e+01 6.42772799e+00 17 -9.36649181e+00 -6.93842827e+00 -3.98251598e+00 18 4.29239672e+00 4.52291226e+00 -4.22449399e+00 19 3.16915020e+00 -9.86589729e+00 8.49062235e+00 20 -5.50789622e+00 4.77660858e+00 6.76583809e+00 21 -5.60882825e+00 -9.32628563e+00 5.74168795e+00 22 1.55921450e+01 7.65636092e+00 8.76411078e+00 23 2.30927994e+00 -8.15075343e-01 8.00084430e+00 24 9.36883173e-01 -3.40471214e+00 1.25380772e+01 25 -1.49349729e+01 -1.44901283e+00 2.96732549e+00 26 -7.94750057e+00 1.35018304e+01 -2.40926244e+00 27 -7.76290928e+00 -1.16843004e+01 1.03647981e+01 28 -7.56213967e+00 5.53243315e+00 3.65843296e+00 29 2.07275438e+00 -1.49937618e+00 8.61647669e+00 30 1.00128783e+01 8.26102603e+00 2.62370509e-01 31 1.28376035e+01 -2.88246935e+00 1.59193818e+01 32 8.39020008e+00 1.55846734e+01 9.28174068e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48.35004379863623 Forces: 1 -4.98417756e+00 -4.97141436e+00 -6.93758124e+00 2 -5.28923366e+00 5.91344739e+00 -8.33585544e+00 3 -1.45216622e+00 -7.60568980e+00 4.15754249e+00 4 -7.08692449e+00 1.02769650e-01 2.63295124e+00 5 8.53768138e+00 -8.24660986e+00 -5.04831110e+00 6 5.53516764e+00 6.10224256e-02 -7.25496651e+00 7 4.55514932e+00 -1.87707995e+01 -1.24546382e+01 8 -8.33376154e+00 -1.07874447e+01 -1.39572573e+01 9 -1.14305079e+01 -3.41965935e+00 -1.38604961e+01 10 -5.26243695e+00 1.25396584e+01 -1.31950278e+01 11 -1.07317649e+01 -9.44473286e+00 5.65825410e+00 12 -1.19789614e+01 1.10926760e+01 2.40448872e+00 13 8.74872552e+00 -6.93751124e+00 -2.13098552e+01 14 6.95503323e+00 5.12185979e+00 -4.07179900e+00 15 2.35781389e+01 3.18046770e+00 -5.61061113e+00 16 7.71748606e+00 2.02016730e+01 6.42772799e+00 17 -9.36649181e+00 -6.93842827e+00 -3.98251598e+00 18 4.29239672e+00 4.52291226e+00 -4.22449399e+00 19 3.16915020e+00 -9.86589729e+00 8.49062235e+00 20 -5.50789622e+00 4.77660858e+00 6.76583809e+00 21 -5.60882825e+00 -9.32628563e+00 5.74168795e+00 22 1.55921450e+01 7.65636092e+00 8.76411078e+00 23 2.30927994e+00 -8.15075343e-01 8.00084430e+00 24 9.36883173e-01 -3.40471214e+00 1.25380772e+01 25 -1.49349729e+01 -1.44901283e+00 2.96732549e+00 26 -7.94750057e+00 1.35018304e+01 -2.40926244e+00 27 -7.76290928e+00 -1.16843004e+01 1.03647981e+01 28 -7.56213967e+00 5.53243315e+00 3.65843296e+00 29 2.07275438e+00 -1.49937618e+00 8.61647669e+00 30 1.00128783e+01 8.26102603e+00 2.62370509e-01 31 1.28376035e+01 -2.88246935e+00 1.59193818e+01 32 8.39020008e+00 1.55846734e+01 9.28174068e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -47.12564791890494 Forces: 1 1.09439591e+00 1.85662667e+00 1.18074687e+00 2 -5.82517408e-01 1.01352597e-01 -3.64469677e+00 3 -1.03218731e-01 -2.95193339e-01 -1.69867280e+00 4 -3.30165587e+00 -3.37430554e+00 1.32168086e+00 5 1.94248827e+00 3.04150518e+00 8.90516345e-01 6 -6.08657895e+00 -3.07695666e+00 -1.47761579e+00 7 -3.08833130e+00 1.88098378e+00 1.43524212e+00 8 3.10900669e+00 -3.01507651e+00 -3.61371527e-01 9 -4.35000202e-02 1.53014631e-01 -9.56428179e-01 10 1.50443220e-02 1.63306739e+00 8.16272138e-01 11 3.97159537e+00 -3.20585806e+00 -5.80837206e-01 12 -3.13154609e+00 3.06355028e+00 1.26530595e+00 13 6.08274888e+00 -1.21185057e+00 -1.08219561e+00 14 -3.36272453e+00 -2.75668294e+00 2.69065869e+00 15 1.16700561e+00 2.69233415e+00 1.71087146e-01 16 6.09897643e-01 4.68209684e-01 -1.99778110e+00 17 5.23984485e-01 -1.89964493e+00 -1.02060216e+00 18 -2.58416881e+00 -1.50747674e-01 8.62840143e-01 19 -1.51882334e+00 -9.29948494e-01 -1.67490277e-01 20 -1.00430098e-01 2.13539626e+00 3.19840038e-01 21 4.25349669e+00 -4.24316206e+00 -2.05227181e+00 22 3.10433437e+00 1.69052823e+00 -1.38384584e-01 23 -2.67786052e+00 1.29651329e+00 -1.47842665e+00 24 3.96988326e+00 6.18990475e-01 4.94480284e+00 25 -3.20355436e+00 1.93782095e+00 1.98739003e+00 26 1.17939396e+00 2.89913067e+00 -3.21586416e+00 27 -3.75625313e-01 6.76671321e-01 3.26001440e+00 28 -2.72907329e-01 -1.89170650e+00 -6.59213475e-01 29 3.72185182e+00 5.17266780e+00 3.06654742e+00 30 -4.20094903e-01 -1.45013733e+00 -2.50642689e+00 31 -1.43459146e+00 -1.53031833e+00 -1.92125983e+00 32 -2.45699824e+00 -2.28677445e+00 7.46593824e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -47.12564791890494 Forces: 1 1.09439591e+00 1.85662667e+00 1.18074687e+00 2 -5.82517408e-01 1.01352597e-01 -3.64469677e+00 3 -1.03218731e-01 -2.95193339e-01 -1.69867280e+00 4 -3.30165587e+00 -3.37430554e+00 1.32168086e+00 5 1.94248827e+00 3.04150518e+00 8.90516345e-01 6 -6.08657895e+00 -3.07695666e+00 -1.47761579e+00 7 -3.08833130e+00 1.88098378e+00 1.43524212e+00 8 3.10900669e+00 -3.01507651e+00 -3.61371527e-01 9 -4.35000202e-02 1.53014631e-01 -9.56428179e-01 10 1.50443220e-02 1.63306739e+00 8.16272138e-01 11 3.97159537e+00 -3.20585806e+00 -5.80837206e-01 12 -3.13154609e+00 3.06355028e+00 1.26530595e+00 13 6.08274888e+00 -1.21185057e+00 -1.08219561e+00 14 -3.36272453e+00 -2.75668294e+00 2.69065869e+00 15 1.16700561e+00 2.69233415e+00 1.71087146e-01 16 6.09897643e-01 4.68209684e-01 -1.99778110e+00 17 5.23984485e-01 -1.89964493e+00 -1.02060216e+00 18 -2.58416881e+00 -1.50747674e-01 8.62840143e-01 19 -1.51882334e+00 -9.29948494e-01 -1.67490277e-01 20 -1.00430098e-01 2.13539626e+00 3.19840038e-01 21 4.25349669e+00 -4.24316206e+00 -2.05227181e+00 22 3.10433437e+00 1.69052823e+00 -1.38384584e-01 23 -2.67786052e+00 1.29651329e+00 -1.47842665e+00 24 3.96988326e+00 6.18990475e-01 4.94480284e+00 25 -3.20355436e+00 1.93782095e+00 1.98739003e+00 26 1.17939396e+00 2.89913067e+00 -3.21586416e+00 27 -3.75625313e-01 6.76671321e-01 3.26001440e+00 28 -2.72907329e-01 -1.89170650e+00 -6.59213475e-01 29 3.72185182e+00 5.17266780e+00 3.06654742e+00 30 -4.20094903e-01 -1.45013733e+00 -2.50642689e+00 31 -1.43459146e+00 -1.53031833e+00 -1.92125983e+00 32 -2.45699824e+00 -2.28677445e+00 7.46593824e-01 MIXED STRUCTURE (pbc=False)-- Species = Ga N (Configuration in file "config-F-GaN.xyz") ----------------------------------------------------------------------------------------------------- Energy = 246.18211653089455 Forces: 1 -1.87563008e+01 -1.85646481e+01 -2.13836064e+01 2 -2.23638087e+01 2.44465401e+01 -5.48401203e+01 3 -3.84326369e+00 -5.42739004e+01 3.79016850e+01 4 -7.30173348e+01 3.63483426e+01 -3.12273170e+01 5 2.58725011e+01 -2.32121731e+01 -3.17896880e+01 6 1.60164551e+01 -1.02667327e+00 -6.17061636e+00 7 7.18845375e-01 -2.86695550e+00 -5.18721692e+00 8 9.27225902e+01 7.93527605e+00 -2.40738096e+01 9 -1.95547494e+01 -1.29858062e+01 -1.73759739e+01 10 2.27580287e+00 1.66525894e+01 -1.29219300e+01 11 -7.98092264e+00 -2.11413905e+01 -3.65756704e+01 12 -2.92945745e+01 3.65537355e+01 1.30676428e+01 13 1.81820779e+01 1.46119420e+01 -2.08611211e+01 14 1.75934080e+01 4.42389418e+01 -6.92248762e+01 15 2.74541975e+01 -4.42040935e+01 3.08684738e+01 16 -1.28250162e+01 1.91424769e+01 1.46675147e+01 17 -1.86196389e+01 -5.52607038e+01 7.06212144e-01 18 -2.52108027e+01 -2.24631533e+01 3.21883737e+01 19 -2.82459654e+00 -3.50001722e+01 4.18228366e+01 20 -2.17097887e+01 2.16266168e+01 4.42028578e+01 21 -5.37771887e+00 -6.13282898e+01 -5.88250161e+01 22 2.62161235e+01 9.02977163e+00 -8.08658045e+00 23 1.13471274e+01 -1.05108084e+01 1.44701553e+01 24 2.72316769e+01 4.38644888e+01 6.97812143e+01 25 -3.69331095e+01 2.93056129e+00 -5.96182866e+00 26 -1.12194224e+00 4.40030259e+01 2.34841888e+01 27 1.77271546e+01 -4.00133019e+01 3.17431241e+01 28 -3.36834124e+01 4.07675502e+01 5.58521353e+00 29 2.25475163e+01 7.82079017e+00 2.15575866e+01 30 9.78211626e+00 1.61355678e+01 1.25223128e+01 31 4.23880669e+00 -1.79049553e+00 9.58263922e+00 32 1.31905809e+01 1.85343488e+01 3.53340228e-01 MIXED STRUCTURE (pbc=True)-- Species = Ga N (Configuration in file "config-T-GaN.xyz") ----------------------------------------------------------------------------------------------------- Energy = 481.48206287748343 Forces: 1 -2.97619321e+01 6.24623449e+00 -4.22366285e+01 2 -1.66267198e+01 3.87053600e+01 -4.12212974e+01 3 1.71273645e+00 -1.89891703e+01 5.41742033e+01 4 -6.18686775e+01 5.21766179e+01 -2.50979998e+01 5 2.44225721e+01 -8.14645938e+00 -1.53433516e+01 6 3.79078906e+00 1.78902757e+01 -2.53840138e+00 7 -1.77227986e+01 -1.33914115e+01 5.31920983e-01 8 9.01124554e+01 1.17679647e+01 -2.22424176e+01 9 -8.90898157e+00 -3.12216789e+01 4.54028709e+01 10 1.07077438e+01 -3.08976085e+01 -2.36980600e+01 11 -1.28008203e+01 -1.37125113e+01 -3.60983923e+01 12 -1.19009049e+01 2.60995951e+01 1.43098748e+01 13 2.48678383e+01 1.45779337e+01 -5.95090562e+00 14 5.62934415e+01 1.60869154e+01 -3.74226621e+01 15 6.72528220e+00 -4.15360107e+01 2.72731110e+00 16 -2.30592204e+01 -5.83310690e+00 3.52149736e+01 17 2.65376851e+00 -5.39167773e+01 1.79894257e+01 18 -2.51309189e+01 -2.04055025e+01 3.31257281e+01 19 -6.37905457e+00 -2.54493598e+01 2.98485895e+01 20 -1.47932001e+01 2.21889249e+01 2.42221448e+01 21 -5.29971449e+00 -5.14361142e+01 -7.16204182e+01 22 1.12152784e+01 2.49441816e+01 -7.57044510e+00 23 -3.68067886e+00 -1.74071039e+01 1.51401316e+01 24 2.96921164e+01 5.10390222e+01 6.22523999e+01 25 -2.03695166e+01 -9.87110863e-01 -1.86816694e+01 26 -9.08331103e-02 2.11730685e+01 2.24104577e+01 27 3.03297627e+01 -5.25679306e+01 1.88007053e+01 28 -3.03675026e+01 8.52269090e+01 -3.32002730e+01 29 1.94898673e+01 -1.71969719e+00 2.15891454e+01 30 -1.46019536e+00 4.33090831e+00 1.52667092e+01 31 -2.19194782e+01 -1.05056120e+01 9.39920661e+00 32 1.27495719e-01 5.66925419e+00 -3.94828764e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.