!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 Supported species : C H random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 639.3215077573501 Forces: 1 -6.90533259e+01 -9.10787463e+00 -6.90023658e+01 2 7.61497638e+00 2.08127935e+00 -4.06187970e+01 3 5.69809644e+01 -6.29216291e+01 6.76215269e+01 4 -8.54085401e+01 -2.54885176e+01 2.15641152e+01 5 4.43053060e+01 -3.95576913e+01 8.84357310e-01 6 5.41375346e+00 -2.27261410e+00 -6.87484678e+00 7 -1.65700554e+01 -1.47012302e+02 -2.03951887e+02 8 -1.12036882e+02 -3.72620957e+01 -2.49042199e+01 9 -7.27759127e+01 1.73474230e+01 -1.61743623e+02 10 -6.60127070e+01 1.62154258e+02 -2.36909458e+02 11 -2.44750619e+01 -1.82580547e+02 2.71042906e+01 12 -9.34708233e+01 1.08613073e+02 3.04814397e-01 13 -3.54728126e+01 -2.28131552e+01 -3.02699512e+02 14 3.86763908e+01 3.30865107e+01 -2.15529469e+01 15 2.43494218e+02 3.15729135e+01 1.12563532e+02 16 1.57359315e+02 2.08248246e+02 1.41676961e+02 17 -5.13825727e+01 -3.74870516e+01 -5.74755548e+01 18 -4.31563876e+01 -1.25616139e+01 -3.12191829e+01 19 2.52187769e+01 -9.35866082e+01 2.35662229e+01 20 -3.72746962e+01 6.02314883e+01 6.53774759e+01 21 -6.65512817e+01 -8.92141042e+01 5.29619971e+01 22 1.85755485e+02 9.70852099e+01 1.28567527e+02 23 4.63021480e+01 -1.63771318e+01 4.06376905e+01 24 2.80256780e+01 3.70945897e+01 9.26708483e+01 25 -1.05259963e+02 -6.76859465e+01 4.73990932e+01 26 -2.03218202e+02 3.58285929e+02 3.12952477e+01 27 5.85436484e+01 -1.71723561e+02 5.85561503e+01 28 -2.07316830e+02 1.65047546e+02 7.03024328e+01 29 1.96083920e+02 -3.17321672e+02 1.22863957e+01 30 4.15001564e+01 3.94442023e+01 -1.54079125e+01 31 3.49545144e+01 -2.10382340e+01 3.97869986e+01 32 1.19206803e+02 3.57196800e+01 1.37232628e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 639.3215077573501 Forces: 1 -6.90533259e+01 -9.10787463e+00 -6.90023658e+01 2 7.61497638e+00 2.08127935e+00 -4.06187970e+01 3 5.69809644e+01 -6.29216291e+01 6.76215269e+01 4 -8.54085401e+01 -2.54885176e+01 2.15641152e+01 5 4.43053060e+01 -3.95576913e+01 8.84357310e-01 6 5.41375346e+00 -2.27261410e+00 -6.87484678e+00 7 -1.65700554e+01 -1.47012302e+02 -2.03951887e+02 8 -1.12036882e+02 -3.72620957e+01 -2.49042199e+01 9 -7.27759127e+01 1.73474230e+01 -1.61743623e+02 10 -6.60127070e+01 1.62154258e+02 -2.36909458e+02 11 -2.44750619e+01 -1.82580547e+02 2.71042906e+01 12 -9.34708233e+01 1.08613073e+02 3.04814397e-01 13 -3.54728126e+01 -2.28131552e+01 -3.02699512e+02 14 3.86763908e+01 3.30865107e+01 -2.15529469e+01 15 2.43494218e+02 3.15729135e+01 1.12563532e+02 16 1.57359315e+02 2.08248246e+02 1.41676961e+02 17 -5.13825727e+01 -3.74870516e+01 -5.74755548e+01 18 -4.31563876e+01 -1.25616139e+01 -3.12191829e+01 19 2.52187769e+01 -9.35866082e+01 2.35662229e+01 20 -3.72746962e+01 6.02314883e+01 6.53774759e+01 21 -6.65512817e+01 -8.92141042e+01 5.29619971e+01 22 1.85755485e+02 9.70852099e+01 1.28567527e+02 23 4.63021480e+01 -1.63771318e+01 4.06376905e+01 24 2.80256780e+01 3.70945897e+01 9.26708483e+01 25 -1.05259963e+02 -6.76859465e+01 4.73990932e+01 26 -2.03218202e+02 3.58285929e+02 3.12952477e+01 27 5.85436484e+01 -1.71723561e+02 5.85561503e+01 28 -2.07316830e+02 1.65047546e+02 7.03024328e+01 29 1.96083920e+02 -3.17321672e+02 1.22863957e+01 30 4.15001564e+01 3.94442023e+01 -1.54079125e+01 31 3.49545144e+01 -2.10382340e+01 3.97869986e+01 32 1.19206803e+02 3.57196800e+01 1.37232628e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.795279313645881 Forces: 1 -7.00829742e-01 3.75949213e-01 -2.90672076e-01 2 -4.82456567e+00 2.01942385e+00 -5.34240701e+00 3 -1.65889654e+00 -5.14144643e+00 3.23740963e+00 4 -3.67167214e+00 1.96630064e+00 -4.50000338e+00 5 4.81971237e+00 -4.66079676e+00 -2.85761124e+00 6 5.47816784e-01 1.23912106e+00 -1.88603849e+00 7 1.42079333e+00 -1.22352866e+00 -1.81800236e+00 8 1.36374233e+00 -1.88641878e+00 3.67876818e+00 9 3.77692191e+00 2.31371618e+00 -2.76555394e-01 10 -2.09692977e+00 -3.07614400e+00 -2.01309858e+00 11 -4.95640087e+00 2.03336266e+00 -4.02540961e+00 12 5.31560339e-01 2.67500186e-01 4.55582187e+00 13 -1.79397122e+00 -6.02764467e+00 -5.34943040e+00 14 -1.75563363e+00 3.91583636e+00 3.98451606e+00 15 4.51002597e+00 -4.18376214e+00 3.41047596e+00 16 2.57084842e+00 6.46622826e+00 -2.39967211e+00 17 1.44250312e+00 -3.09884012e+00 1.81156706e+00 18 -6.75413176e-01 6.67669428e-01 -9.84001171e-01 19 -1.82182518e+00 -1.28890634e+00 3.39202967e+00 20 -1.42411725e+00 1.24609642e-01 -3.19182102e-01 21 5.06761759e+00 -4.96322333e+00 1.47132272e+00 22 3.95503472e+00 4.71490891e+00 -7.58456261e+00 23 -3.56117064e+00 -3.46832061e+00 1.58072715e+00 24 1.90917721e+00 1.66804089e+00 1.04717134e+00 25 -7.73363867e-01 2.01432548e+00 2.05365899e+00 26 -4.56456787e+00 3.03956509e+00 -4.04619583e+00 27 -7.39580234e+00 2.54855096e+00 3.77472517e+00 28 1.22058198e+00 -1.35286146e+00 -2.93133223e-01 29 1.46431531e+00 -1.33127537e+00 3.04112153e+00 30 9.49681879e-01 2.01114679e+00 1.36149890e+00 31 3.49438722e+00 5.86759159e-01 3.73949498e+00 32 2.63043944e+00 3.73015391e+00 1.84566637e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.795279313645881 Forces: 1 -7.00829742e-01 3.75949213e-01 -2.90672076e-01 2 -4.82456567e+00 2.01942385e+00 -5.34240701e+00 3 -1.65889654e+00 -5.14144643e+00 3.23740963e+00 4 -3.67167214e+00 1.96630064e+00 -4.50000338e+00 5 4.81971237e+00 -4.66079676e+00 -2.85761124e+00 6 5.47816784e-01 1.23912106e+00 -1.88603849e+00 7 1.42079333e+00 -1.22352866e+00 -1.81800236e+00 8 1.36374233e+00 -1.88641878e+00 3.67876818e+00 9 3.77692191e+00 2.31371618e+00 -2.76555394e-01 10 -2.09692977e+00 -3.07614400e+00 -2.01309858e+00 11 -4.95640087e+00 2.03336266e+00 -4.02540961e+00 12 5.31560339e-01 2.67500186e-01 4.55582187e+00 13 -1.79397122e+00 -6.02764467e+00 -5.34943040e+00 14 -1.75563363e+00 3.91583636e+00 3.98451606e+00 15 4.51002597e+00 -4.18376214e+00 3.41047596e+00 16 2.57084842e+00 6.46622826e+00 -2.39967211e+00 17 1.44250312e+00 -3.09884012e+00 1.81156706e+00 18 -6.75413176e-01 6.67669428e-01 -9.84001171e-01 19 -1.82182518e+00 -1.28890634e+00 3.39202967e+00 20 -1.42411725e+00 1.24609642e-01 -3.19182102e-01 21 5.06761759e+00 -4.96322333e+00 1.47132272e+00 22 3.95503472e+00 4.71490891e+00 -7.58456261e+00 23 -3.56117064e+00 -3.46832061e+00 1.58072715e+00 24 1.90917721e+00 1.66804089e+00 1.04717134e+00 25 -7.73363867e-01 2.01432548e+00 2.05365899e+00 26 -4.56456787e+00 3.03956509e+00 -4.04619583e+00 27 -7.39580234e+00 2.54855096e+00 3.77472517e+00 28 1.22058198e+00 -1.35286146e+00 -2.93133223e-01 29 1.46431531e+00 -1.33127537e+00 3.04112153e+00 30 9.49681879e-01 2.01114679e+00 1.36149890e+00 31 3.49438722e+00 5.86759159e-01 3.73949498e+00 32 2.63043944e+00 3.73015391e+00 1.84566637e+00 MIXED STRUCTURE (pbc=False)-- Species = C H (Configuration in file "config-F-CH.xyz") ----------------------------------------------------------------------------------------------------- Energy = -25.281217857860455 Forces: 1 -1.37285901e-03 1.02530629e-03 -1.28660101e-02 2 -9.43810426e+00 7.34341176e+00 -6.62030039e-01 3 7.79666796e+00 1.68770847e+01 8.19872851e+00 4 1.11010452e+01 -3.24508751e+00 1.53536656e+01 5 8.12431260e-01 -6.71908978e-01 -1.17067620e+00 6 3.51018608e-01 9.40881280e+00 9.23135760e+00 7 -6.26540669e-03 3.34432993e-03 2.06759313e-03 8 -3.28397548e+00 -1.06655829e+01 1.06672210e+01 9 2.73817964e+01 1.19752502e+01 2.09583587e+00 10 -7.74371754e+00 -1.81947285e+01 1.54552856e+01 11 -2.48447884e+00 1.66836163e+00 -2.58687444e+00 12 5.33297591e+00 2.82849130e-01 -4.26397524e+00 13 -1.53013020e+00 5.34480383e+00 5.82951253e+00 14 -9.33498796e-03 -1.04640891e-02 8.36214640e-03 15 -2.76183090e+00 -1.82483620e+01 3.94962729e-01 16 -1.14725570e+01 -6.88471926e+00 -1.73788950e+01 17 -2.19214730e+00 3.61206398e+00 -5.14024500e+00 18 -3.61148182e+00 -4.81588628e+00 -1.83890821e+01 19 -6.52591300e-01 3.31148010e-01 -1.39102188e-02 20 6.87676198e-01 -3.40485249e-01 6.84327236e-02 21 1.64604363e-02 1.85465433e-01 1.25971945e-01 22 -1.37460997e+01 1.43993799e+01 -1.62250659e+01 23 9.56829798e-03 -1.12781919e-02 8.87408391e-03 24 -2.96957849e-01 -1.97499677e+00 1.96759580e+00 25 -1.46405032e+00 -2.05863738e+00 -5.55215422e-01 26 1.30952302e-03 -3.29221263e-03 4.90801759e-04 27 4.01337418e-03 -7.95140681e-04 -7.26736994e-03 28 6.98678178e-03 -8.39107907e-03 -3.95076612e-03 29 7.19959128e+00 -4.29458427e+00 -3.00043662e+00 30 6.59488966e-03 -3.55879589e-03 -2.20786060e-03 31 -7.50183151e-03 1.95773557e-03 -1.02439606e-03 32 -5.53847942e-03 -2.20023253e-03 5.35801544e-03 MIXED STRUCTURE (pbc=True)-- Species = C H (Configuration in file "config-T-CH.xyz") ----------------------------------------------------------------------------------------------------- Energy = -26.006579486783 Forces: 1 -1.18310462e-02 6.23130633e-02 -8.06612904e-02 2 -1.01266221e+01 8.13509564e+00 -6.20552616e-01 3 9.01108282e+00 1.68685396e+01 8.50280263e+00 4 1.05311833e+01 -1.04982639e+00 1.48588803e+01 5 1.61917720e+00 -1.33702648e+00 -6.59511352e-01 6 3.50486416e-01 9.38682937e+00 9.03469458e+00 7 -6.42987162e-01 -1.08671027e+00 -1.08330495e-01 8 -4.37788818e+00 -1.12014154e+01 1.03907738e+01 9 2.54197369e+01 1.20243470e+01 3.82654109e+00 10 -4.77628711e+00 -1.84921540e+01 1.26283667e+01 11 -2.48057080e+00 1.65064481e+00 -2.68465572e+00 12 2.21985898e+00 2.93408263e-01 -1.44121875e+00 13 -1.51065549e+00 5.31090952e+00 5.81673465e+00 14 -1.16464412e-01 -3.02083817e-03 -8.71912056e-02 15 3.83083406e-01 -1.89370236e+01 -1.43734294e+00 16 -1.19309745e+01 -5.92054013e+00 -1.71712101e+01 17 -2.01252765e+00 3.24690406e+00 -4.94459924e+00 18 -3.43912504e+00 -5.17023119e+00 -1.88017003e+01 19 -9.66300939e-01 2.30855510e-01 -5.30258348e-01 20 6.79482821e-01 -3.34393272e-01 6.32927985e-02 21 1.92664931e-02 1.78351019e-01 1.27340214e-01 22 -1.38140118e+01 1.44795466e+01 -1.53776030e+01 23 -1.89149178e-02 -3.36732050e-02 5.41764230e-02 24 -2.91569216e-01 -1.97890254e+00 1.97721587e+00 25 -1.02395908e+00 -1.94801661e+00 -3.55407941e-01 26 -8.95307752e-03 3.30790441e-03 -6.10512253e-03 27 3.50518515e-04 3.21595055e-03 3.20035150e-03 28 3.90579437e-03 -1.44814404e-03 6.37589888e-03 29 7.31766358e+00 -4.38686187e+00 -3.01886052e+00 30 7.53104312e-03 -1.10309421e-02 1.18722711e-02 31 -1.03849149e-02 1.12414019e-02 1.05158285e-02 32 -2.78176676e-03 6.76525519e-03 1.24256792e-02 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.