!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Mendelev_2019_CuZr__MO_945018740343_000 Supported species : Cu Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15.451478515532951 Forces: 1 -1.50520899e+01 -3.28383757e+01 -4.98094702e+01 2 -1.01513510e+01 1.17640810e+01 -5.89672062e+00 3 2.68157148e+01 -2.45875462e+01 1.58600108e+01 4 -1.63429725e+01 5.37148402e+01 3.25285384e+01 5 9.00870408e+00 -1.43603420e+01 -1.87914475e+00 6 2.43921870e+00 3.44347583e-01 -2.88944111e+00 7 4.45339596e+00 -3.89660246e+01 -4.74788770e+01 8 -2.97891609e+01 -2.63925236e+01 9.67854982e-01 9 -7.26247306e+00 -2.09043571e+01 -2.78884513e+01 10 -3.03974591e+00 1.47986889e+01 -1.76264978e+01 11 -2.32276394e+01 -1.60994496e+01 5.55362692e+00 12 -5.57377139e+00 1.92369976e+01 2.02218636e+01 13 -1.97167864e+01 -8.85407082e+00 -6.27835706e+01 14 9.72908773e+00 9.02773967e+00 -3.15934127e+00 15 7.05424726e+01 1.55841578e+01 1.69334965e+01 16 1.59822024e+01 4.71621236e+01 1.14341358e+01 17 -7.48539012e+00 -2.71107065e+01 -2.84770408e+01 18 4.65202881e+00 2.63067496e+00 5.23844529e-01 19 2.93533838e+00 -3.48928205e+00 3.40459478e+00 20 -1.64555968e+00 2.49840474e+01 2.94076815e+01 21 -2.26574298e+01 -1.05358128e+01 9.18533666e+00 22 2.23903168e+01 3.25658242e+01 2.60231615e+01 23 9.26269367e+00 -8.58083474e-01 1.72157383e+01 24 -8.59524316e-01 1.53169691e+00 2.26018356e+00 25 -3.35706550e+00 -4.74144525e+00 3.60393704e+00 26 -2.47614091e+01 1.74907756e+01 -1.07532206e+01 27 2.90515069e+01 -4.28922711e+01 1.25997030e+01 28 -3.99862348e+01 3.71522294e+01 -6.78430286e+00 29 -3.17691582e+00 -2.43861929e+01 3.11682393e+01 30 3.13642273e+00 4.31045178e+00 2.10506347e+00 31 2.12840593e+00 1.34561833e-01 1.88555514e+00 32 2.15580101e+01 4.58324539e+00 2.25435133e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15.451478515532951 Forces: 1 -1.50520899e+01 -3.28383757e+01 -4.98094702e+01 2 -1.01513510e+01 1.17640810e+01 -5.89672062e+00 3 2.68157148e+01 -2.45875462e+01 1.58600108e+01 4 -1.63429725e+01 5.37148402e+01 3.25285384e+01 5 9.00870408e+00 -1.43603420e+01 -1.87914475e+00 6 2.43921870e+00 3.44347583e-01 -2.88944111e+00 7 4.45339596e+00 -3.89660246e+01 -4.74788770e+01 8 -2.97891609e+01 -2.63925236e+01 9.67854982e-01 9 -7.26247306e+00 -2.09043571e+01 -2.78884513e+01 10 -3.03974591e+00 1.47986889e+01 -1.76264978e+01 11 -2.32276394e+01 -1.60994496e+01 5.55362692e+00 12 -5.57377139e+00 1.92369976e+01 2.02218636e+01 13 -1.97167864e+01 -8.85407082e+00 -6.27835706e+01 14 9.72908773e+00 9.02773967e+00 -3.15934127e+00 15 7.05424726e+01 1.55841578e+01 1.69334965e+01 16 1.59822024e+01 4.71621236e+01 1.14341358e+01 17 -7.48539012e+00 -2.71107065e+01 -2.84770408e+01 18 4.65202881e+00 2.63067496e+00 5.23844529e-01 19 2.93533838e+00 -3.48928205e+00 3.40459478e+00 20 -1.64555968e+00 2.49840474e+01 2.94076815e+01 21 -2.26574298e+01 -1.05358128e+01 9.18533666e+00 22 2.23903168e+01 3.25658242e+01 2.60231615e+01 23 9.26269367e+00 -8.58083474e-01 1.72157383e+01 24 -8.59524316e-01 1.53169691e+00 2.26018356e+00 25 -3.35706550e+00 -4.74144525e+00 3.60393704e+00 26 -2.47614091e+01 1.74907756e+01 -1.07532206e+01 27 2.90515069e+01 -4.28922711e+01 1.25997030e+01 28 -3.99862348e+01 3.71522294e+01 -6.78430286e+00 29 -3.17691582e+00 -2.43861929e+01 3.11682393e+01 30 3.13642273e+00 4.31045178e+00 2.10506347e+00 31 2.12840593e+00 1.34561833e-01 1.88555514e+00 32 2.15580101e+01 4.58324539e+00 2.25435133e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 480.79847356747507 Forces: 1 -2.09284660e+01 -2.12384584e+01 -1.22156821e+01 2 9.86293824e+00 -2.01088727e+01 -4.28287241e+01 3 -1.66837712e+01 -3.88389600e+01 -1.76864276e+01 4 -6.67525971e+01 -4.68601367e+01 -2.39745533e+01 5 -9.87309891e+00 -4.54389306e+01 -6.26267958e+01 6 8.61151156e+01 -8.44288404e+00 -5.45051820e+01 7 4.19797021e+01 -4.59451982e+01 1.57707100e+01 8 -3.39116724e+01 -1.68830769e+01 3.54657183e+01 9 -5.92495925e+01 -1.11906228e+01 -5.36542117e+01 10 2.71765952e+01 5.93996355e+01 -8.30641063e+01 11 -7.48605595e+00 -1.80121021e+01 -3.75144476e+01 12 -7.66994240e+01 8.06048862e+01 1.04081534e+01 13 -1.48900000e+01 1.31091805e+01 -7.14033810e+01 14 2.26288740e+01 2.69060572e+01 -2.67991873e+01 15 6.21484106e+01 -1.91401482e+01 -1.96960868e+01 16 1.77507521e+01 8.37228536e+01 -2.62264212e+01 17 -1.90700974e+01 -1.41373306e+01 6.59119901e+00 18 -1.02516451e+01 -5.69276541e+01 -1.28564457e+00 19 -4.20878922e+01 -5.73923653e+01 5.87024132e+01 20 -6.32715065e+01 -2.10210588e+01 4.01851734e+01 21 2.69504016e+01 -5.31563573e+01 -2.10046319e+01 22 4.51157032e+01 1.18654608e+01 8.57861003e+00 23 1.87211290e+01 -1.41940557e+01 2.28622541e+01 24 8.28004474e+01 -2.85844169e+01 4.78492365e+01 25 -7.43533564e+01 2.43501666e+01 3.64242750e+01 26 -5.67795363e+01 1.00495653e+02 4.44275267e+01 27 -3.28767306e+01 6.27316293e+01 7.79465142e+01 28 -1.48869659e+01 1.54947966e+01 1.39340762e+01 29 7.60940101e+01 -3.42802502e+01 1.61239716e+01 30 5.06447452e+01 6.13784019e+01 3.05108607e+01 31 3.33701693e+01 -1.82308724e+01 3.67350239e+01 32 1.86934149e+01 4.99650307e+01 5.19697671e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 480.79847356747507 Forces: 1 -2.09284660e+01 -2.12384584e+01 -1.22156821e+01 2 9.86293824e+00 -2.01088727e+01 -4.28287241e+01 3 -1.66837712e+01 -3.88389600e+01 -1.76864276e+01 4 -6.67525971e+01 -4.68601367e+01 -2.39745533e+01 5 -9.87309891e+00 -4.54389306e+01 -6.26267958e+01 6 8.61151156e+01 -8.44288404e+00 -5.45051820e+01 7 4.19797021e+01 -4.59451982e+01 1.57707100e+01 8 -3.39116724e+01 -1.68830769e+01 3.54657183e+01 9 -5.92495925e+01 -1.11906228e+01 -5.36542117e+01 10 2.71765952e+01 5.93996355e+01 -8.30641063e+01 11 -7.48605595e+00 -1.80121021e+01 -3.75144476e+01 12 -7.66994240e+01 8.06048862e+01 1.04081534e+01 13 -1.48900000e+01 1.31091805e+01 -7.14033810e+01 14 2.26288740e+01 2.69060572e+01 -2.67991873e+01 15 6.21484106e+01 -1.91401482e+01 -1.96960868e+01 16 1.77507521e+01 8.37228536e+01 -2.62264212e+01 17 -1.90700974e+01 -1.41373306e+01 6.59119901e+00 18 -1.02516451e+01 -5.69276541e+01 -1.28564457e+00 19 -4.20878922e+01 -5.73923653e+01 5.87024132e+01 20 -6.32715065e+01 -2.10210588e+01 4.01851734e+01 21 2.69504016e+01 -5.31563573e+01 -2.10046319e+01 22 4.51157032e+01 1.18654608e+01 8.57861003e+00 23 1.87211290e+01 -1.41940557e+01 2.28622541e+01 24 8.28004474e+01 -2.85844169e+01 4.78492365e+01 25 -7.43533564e+01 2.43501666e+01 3.64242750e+01 26 -5.67795363e+01 1.00495653e+02 4.44275267e+01 27 -3.28767306e+01 6.27316293e+01 7.79465142e+01 28 -1.48869659e+01 1.54947966e+01 1.39340762e+01 29 7.60940101e+01 -3.42802502e+01 1.61239716e+01 30 5.06447452e+01 6.13784019e+01 3.05108607e+01 31 3.33701693e+01 -1.82308724e+01 3.67350239e+01 32 1.86934149e+01 4.99650307e+01 5.19697671e+01 MIXED STRUCTURE (pbc=False)-- Species = Cu Zr (Configuration in file "config-F-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 310.4936357835482 Forces: 1 -3.57013442e+01 -3.21356212e+01 -2.32910870e+01 2 -4.41733233e+01 2.79648463e+01 -7.96528051e+01 3 -4.09064908e+01 -5.74713525e+01 -1.67625407e+01 4 -9.21859655e+01 6.75217779e+00 -6.30030136e+01 5 4.66850208e+01 -4.78028516e+01 -4.01393912e+01 6 3.61992888e+01 -2.21513063e+01 -3.10722257e+01 7 3.30678698e+01 -3.21074879e+01 -1.15785011e+01 8 1.80697397e+01 -2.51395152e+01 5.33963824e+01 9 -1.20300804e+01 -7.68019679e-01 -1.69394436e+01 10 2.05628421e+00 1.94845044e+01 -2.77352997e+01 11 4.27990277e+01 3.16767721e+01 -8.48151084e+01 12 -5.84570221e+01 8.24308162e+01 -6.62184402e+01 13 -1.50678422e+01 5.20748167e+01 -9.50605541e+01 14 4.14887825e+01 5.92584780e+01 -7.05860400e+01 15 6.61436070e+01 -2.17106085e+01 3.34228433e+01 16 -3.37787070e+01 2.70721528e+01 4.36377176e+01 17 -5.43687203e+01 -7.35963014e+01 2.17833918e+01 18 5.25751681e+01 -4.04063479e+01 7.50386437e+01 19 3.24998689e+00 -4.08122170e+01 4.99436568e+01 20 -5.26318551e+01 -5.35648967e+00 4.29166726e+01 21 5.53426218e+01 -3.93119206e+01 4.19118467e+01 22 1.47083832e+01 1.70919615e+01 1.27329198e+01 23 1.31390590e+01 -1.16778948e+01 1.32268379e+01 24 2.15581587e+01 -2.28879092e+01 3.53003911e+01 25 -9.60359409e+01 -3.53495411e+01 5.13326977e+01 26 7.31978516e+01 7.94037633e+01 -2.77165992e+01 27 4.79354945e+00 2.42957712e+01 6.34218931e+01 28 -6.74130723e+01 1.94946182e+01 9.34021146e+01 29 3.56876034e+01 2.29978044e+01 4.25135611e+00 30 8.73553537e+00 1.80122869e+01 -8.32788587e+00 31 1.99384509e+01 2.73291810e+00 1.55345490e+01 32 1.33143752e+01 1.79416967e+01 1.16450212e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Zr (Configuration in file "config-T-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1125.9234425956183 Forces: 1 -6.19569930e+01 -5.52735039e+01 -8.97726100e+01 2 -7.27839749e+01 8.07367395e+01 -1.31400311e+02 3 1.70084913e+01 -3.35844981e+01 -4.94352816e+01 4 -9.65921313e+01 8.19938300e+01 -1.01412510e+02 5 1.27406709e+02 -4.67954353e+01 -4.43309289e+01 6 7.39248659e+01 -3.40817264e+01 -2.93106070e+01 7 -3.80929659e+01 -7.66185491e+01 -9.53444708e+00 8 3.27991836e+01 -4.99672870e+00 9.17683565e+01 9 4.79594995e+00 -1.19254326e+01 -5.02849337e+01 10 -3.84485183e+01 -8.27382881e+01 -6.56747899e+01 11 7.89561313e+01 3.69234261e+01 -9.62696946e+01 12 -7.44251034e+01 8.74415147e+01 -9.39966299e+01 13 -1.73084245e+01 1.02554913e+02 -5.92987182e+01 14 7.21440759e+01 4.25872860e+01 -9.19619158e+01 15 -1.16346346e+01 -8.55952527e-02 1.69643318e+01 16 -4.01225229e+01 -3.10537027e+00 6.57922908e+01 17 -8.15741138e+01 -7.65837948e+01 7.65935164e+01 18 1.23878597e+02 -2.14117029e+01 1.45350332e+02 19 1.76418347e+01 -4.00930705e+00 4.23132779e+01 20 -1.14921048e+02 1.92139335e+01 7.06797369e+01 21 1.17115335e+02 -1.00255224e+01 1.13349324e+02 22 -3.70931580e+01 4.22691329e+01 3.80706587e+01 23 -1.05460874e+00 -1.55910632e+01 3.26148924e+01 24 6.02124456e-01 -3.01298846e+01 -6.11908706e+01 25 -1.25054855e+02 -7.30919869e+01 7.88433186e+01 26 7.10248946e+01 -8.77300167e+00 1.55095455e+01 27 2.27986100e+01 3.28565284e+01 6.27178441e+01 28 -8.01807718e+01 1.38866655e+01 1.28325567e+02 29 4.59028958e+01 2.44275558e+01 3.09578596e+00 30 -1.85443654e+01 8.31324445e+00 2.83729402e+00 31 3.83157374e+01 9.96197751e+00 -1.15514689e+01 32 6.54727525e+01 5.65464454e+00 5.99644316e-01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.