!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 Supported species : Al Co Cr Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90.17275105516022 Forces: 1 -5.82607643e+00 -6.03506055e+00 -6.01591355e+00 2 4.23880972e+00 -2.85777045e-01 -1.04845630e+01 3 1.94831111e+00 -9.44283761e+00 7.98011949e-01 4 -1.07203166e+01 2.15076283e+00 2.95825957e+00 5 -1.70136238e+00 -9.97477611e+00 -8.20668721e+00 6 8.38881212e+00 2.26511112e+00 -9.92416278e+00 7 7.14223388e+00 -7.84557544e+00 -5.89339570e-01 8 -4.91616967e+00 2.01916491e+00 3.05891148e+00 9 -7.00667049e+00 4.65872986e-01 -1.08438775e+01 10 1.28816489e+00 1.08929951e+01 -9.58191612e+00 11 -1.89760477e-02 -7.27802149e+00 1.95312237e+00 12 -1.07288366e+01 9.74034102e+00 -6.15835014e-02 13 1.74091364e+00 -2.57711909e+00 -1.25446892e+01 14 5.65448473e+00 6.99920303e+00 -5.59645814e+00 15 1.06698057e+01 -3.07325568e+00 -2.47594380e+00 16 -2.53146132e+00 1.17762749e+01 2.97899197e+00 17 -1.14838314e+01 -6.83891432e+00 -1.65532338e+00 18 1.76091755e+00 6.81424334e+00 -4.11410871e+00 19 1.52582542e+00 -1.14880646e+01 8.17144990e+00 20 -8.13120426e+00 4.26250905e+00 7.99107175e+00 21 -1.11388636e+00 -1.23381535e+01 2.40684880e+00 22 1.19069717e+01 3.83171750e+00 2.54145749e+00 23 4.54036094e+00 -2.86273707e+00 7.09223635e+00 24 2.44281583e+00 1.67663456e+00 8.49039854e+00 25 -9.21319752e+00 -5.25583569e+00 -1.90149918e+00 26 -6.80685448e-01 1.33145658e+01 -1.82387855e+00 27 -5.50318538e-01 -4.21385085e+00 9.96859302e+00 28 -8.08689842e+00 5.78199545e+00 7.21799867e+00 29 -2.16947236e+00 -8.16304529e+00 1.92541246e+00 30 1.09626048e+01 1.03707492e+01 1.36186848e+00 31 7.94792643e+00 -3.04382379e+00 7.26111679e+00 32 2.72040522e+00 8.35470730e+00 9.64419459e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90.17275105516022 Forces: 1 -5.82607643e+00 -6.03506055e+00 -6.01591355e+00 2 4.23880972e+00 -2.85777045e-01 -1.04845630e+01 3 1.94831111e+00 -9.44283761e+00 7.98011949e-01 4 -1.07203166e+01 2.15076283e+00 2.95825957e+00 5 -1.70136238e+00 -9.97477611e+00 -8.20668721e+00 6 8.38881212e+00 2.26511112e+00 -9.92416278e+00 7 7.14223388e+00 -7.84557544e+00 -5.89339570e-01 8 -4.91616967e+00 2.01916491e+00 3.05891148e+00 9 -7.00667049e+00 4.65872986e-01 -1.08438775e+01 10 1.28816489e+00 1.08929951e+01 -9.58191612e+00 11 -1.89760477e-02 -7.27802149e+00 1.95312237e+00 12 -1.07288366e+01 9.74034102e+00 -6.15835014e-02 13 1.74091364e+00 -2.57711909e+00 -1.25446892e+01 14 5.65448473e+00 6.99920303e+00 -5.59645814e+00 15 1.06698057e+01 -3.07325568e+00 -2.47594380e+00 16 -2.53146132e+00 1.17762749e+01 2.97899197e+00 17 -1.14838314e+01 -6.83891432e+00 -1.65532338e+00 18 1.76091755e+00 6.81424334e+00 -4.11410871e+00 19 1.52582542e+00 -1.14880646e+01 8.17144990e+00 20 -8.13120426e+00 4.26250905e+00 7.99107175e+00 21 -1.11388636e+00 -1.23381535e+01 2.40684880e+00 22 1.19069717e+01 3.83171750e+00 2.54145749e+00 23 4.54036094e+00 -2.86273707e+00 7.09223635e+00 24 2.44281583e+00 1.67663456e+00 8.49039854e+00 25 -9.21319752e+00 -5.25583569e+00 -1.90149918e+00 26 -6.80685448e-01 1.33145658e+01 -1.82387855e+00 27 -5.50318538e-01 -4.21385085e+00 9.96859302e+00 28 -8.08689842e+00 5.78199545e+00 7.21799867e+00 29 -2.16947236e+00 -8.16304529e+00 1.92541246e+00 30 1.09626048e+01 1.03707492e+01 1.36186848e+00 31 7.94792643e+00 -3.04382379e+00 7.26111679e+00 32 2.72040522e+00 8.35470730e+00 9.64419459e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -33.284940220862765 Forces: 1 -2.76795209e+00 -3.37379267e-01 -2.20400546e+00 2 3.52380767e-01 -7.75818677e-01 -5.06276303e+00 3 -3.15517138e+00 -7.78040787e+00 2.63067098e-01 4 -9.93870290e+00 -5.88409469e+00 -1.01784140e+00 5 -6.90081040e-01 -6.61834221e+00 -6.87891183e+00 6 5.33422185e+00 4.49918721e+00 -7.12391370e+00 7 3.12476518e+00 -4.90075688e+00 3.88700634e+00 8 8.39951975e-01 4.71809407e-01 -1.50978227e+00 9 -7.41292083e+00 -1.91070679e+00 -8.76283530e+00 10 -5.31986609e+00 1.05106638e+01 -5.53050537e+00 11 1.52894639e+00 -3.49468159e+00 -4.28113074e+00 12 -7.22928279e+00 8.57255923e+00 2.73587201e+00 13 7.21529069e+00 -6.15878429e+00 -7.98542389e+00 14 4.27084863e+00 4.23689044e+00 -1.56773723e+00 15 4.98817555e+00 3.05293147e+00 7.07633863e-01 16 3.14150330e+00 6.20490928e+00 2.96094531e+00 17 -6.75773999e+00 -9.93537986e+00 -1.87325975e+00 18 3.64502132e+00 2.68391715e+00 8.35920499e-01 19 5.72313043e+00 -3.21751615e+00 6.39672028e+00 20 -5.28812293e+00 6.31176574e-01 7.93292169e+00 21 2.79776694e+00 -3.42313739e+00 3.38433637e+00 22 7.40363755e+00 -3.84767446e+00 2.67369620e+00 23 3.92475000e-01 4.80465355e-01 2.12353961e-01 24 -1.18878324e+00 -5.70370602e+00 6.03217841e+00 25 -9.48367996e+00 1.10807233e+00 1.46169915e-01 26 4.56446902e+00 8.12196148e+00 1.13494500e-01 27 -4.00103251e+00 -1.61068211e+00 1.03724945e+01 28 -3.78877350e-01 3.70955529e+00 1.79829819e+00 29 1.25630052e+00 7.30844781e+00 2.27059961e+00 30 4.32464054e+00 1.33910116e+00 -4.42327731e+00 31 6.61183177e+00 -3.39895003e+00 2.88675294e+00 32 -3.90314430e+00 6.06637025e+00 2.61092564e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -33.284940220862765 Forces: 1 -2.76795209e+00 -3.37379267e-01 -2.20400546e+00 2 3.52380767e-01 -7.75818677e-01 -5.06276303e+00 3 -3.15517138e+00 -7.78040787e+00 2.63067098e-01 4 -9.93870290e+00 -5.88409469e+00 -1.01784140e+00 5 -6.90081040e-01 -6.61834221e+00 -6.87891183e+00 6 5.33422185e+00 4.49918721e+00 -7.12391370e+00 7 3.12476518e+00 -4.90075688e+00 3.88700634e+00 8 8.39951975e-01 4.71809407e-01 -1.50978227e+00 9 -7.41292083e+00 -1.91070679e+00 -8.76283530e+00 10 -5.31986609e+00 1.05106638e+01 -5.53050537e+00 11 1.52894639e+00 -3.49468159e+00 -4.28113074e+00 12 -7.22928279e+00 8.57255923e+00 2.73587201e+00 13 7.21529069e+00 -6.15878429e+00 -7.98542389e+00 14 4.27084863e+00 4.23689044e+00 -1.56773723e+00 15 4.98817555e+00 3.05293147e+00 7.07633863e-01 16 3.14150330e+00 6.20490928e+00 2.96094531e+00 17 -6.75773999e+00 -9.93537986e+00 -1.87325975e+00 18 3.64502132e+00 2.68391715e+00 8.35920499e-01 19 5.72313043e+00 -3.21751615e+00 6.39672028e+00 20 -5.28812293e+00 6.31176574e-01 7.93292169e+00 21 2.79776694e+00 -3.42313739e+00 3.38433637e+00 22 7.40363755e+00 -3.84767446e+00 2.67369620e+00 23 3.92475000e-01 4.80465355e-01 2.12353961e-01 24 -1.18878324e+00 -5.70370602e+00 6.03217841e+00 25 -9.48367996e+00 1.10807233e+00 1.46169915e-01 26 4.56446902e+00 8.12196148e+00 1.13494500e-01 27 -4.00103251e+00 -1.61068211e+00 1.03724945e+01 28 -3.78877350e-01 3.70955529e+00 1.79829819e+00 29 1.25630052e+00 7.30844781e+00 2.27059961e+00 30 4.32464054e+00 1.33910116e+00 -4.42327731e+00 31 6.61183177e+00 -3.39895003e+00 2.88675294e+00 32 -3.90314430e+00 6.06637025e+00 2.61092564e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -38.92194339361033 Forces: 1 -4.13137009e+00 -1.35302150e+00 -1.91072622e+00 2 1.08307716e+00 -1.38011225e+00 -6.68843816e+00 3 -1.51561021e-01 -3.75197883e+00 3.12086390e+00 4 -4.43888131e+00 -8.89225625e-01 1.67214701e+00 5 -1.04352282e+00 -6.35396345e+00 -3.47973093e+00 6 3.79762718e+00 3.47339381e+00 -5.40777150e+00 7 4.95844320e+00 -3.51053435e+00 4.49611828e+00 8 -1.83104769e+00 2.92333955e-01 4.97124798e+00 9 -5.88174872e+00 1.36263179e+00 -5.19355816e+00 10 -9.29473593e+00 1.40307334e+01 -1.96192273e+01 11 -7.41750618e+00 -1.35810363e+01 7.82520218e+00 12 -1.11595150e+00 3.08586322e+00 -5.51859009e-01 13 5.03596020e+00 -3.73862899e+00 -5.52054877e+00 14 -1.18362192e+00 7.39717488e-01 -7.87273068e-01 15 6.02291174e+00 -2.30551851e+00 9.22274177e-01 16 1.65363958e+01 1.22585928e+01 1.19532720e+01 17 -4.08528179e+00 -4.72611066e+00 -4.12376544e+00 18 2.82822587e+00 7.78905765e-01 -4.15388137e+00 19 1.27819590e+00 -4.45463056e+00 6.97602393e+00 20 -3.92325073e+00 1.99776454e+00 2.77720755e+00 21 2.13825313e+00 -2.92250442e+00 -2.84209605e-01 22 3.07510290e+00 2.67923002e+00 -4.62837306e+00 23 1.76883032e+00 -3.96279894e+00 2.10060085e+00 24 -4.31139052e+00 5.28246087e-01 4.87249472e+00 25 -3.83616990e+00 -5.35968190e-01 1.03696635e+00 26 -1.08979903e+01 7.34691251e+00 -1.32565022e+01 27 1.01490947e+00 -2.48332692e+00 7.53212392e+00 28 -4.24555892e+00 3.57189074e+00 2.78438590e+00 29 -1.11762307e+00 -4.14590469e+00 -3.49289568e+00 30 3.59142589e+00 4.86934573e+00 -2.76936108e-01 31 6.30728698e+00 4.80825622e-01 3.31385057e+00 32 9.47056674e+00 2.59887669e+00 1.30209172e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -38.92194339361033 Forces: 1 -4.13137009e+00 -1.35302150e+00 -1.91072622e+00 2 1.08307716e+00 -1.38011225e+00 -6.68843816e+00 3 -1.51561021e-01 -3.75197883e+00 3.12086390e+00 4 -4.43888131e+00 -8.89225625e-01 1.67214701e+00 5 -1.04352282e+00 -6.35396345e+00 -3.47973093e+00 6 3.79762718e+00 3.47339381e+00 -5.40777150e+00 7 4.95844320e+00 -3.51053435e+00 4.49611828e+00 8 -1.83104769e+00 2.92333955e-01 4.97124798e+00 9 -5.88174872e+00 1.36263179e+00 -5.19355816e+00 10 -9.29473593e+00 1.40307334e+01 -1.96192273e+01 11 -7.41750618e+00 -1.35810363e+01 7.82520218e+00 12 -1.11595150e+00 3.08586322e+00 -5.51859009e-01 13 5.03596020e+00 -3.73862899e+00 -5.52054877e+00 14 -1.18362192e+00 7.39717488e-01 -7.87273068e-01 15 6.02291174e+00 -2.30551851e+00 9.22274177e-01 16 1.65363958e+01 1.22585928e+01 1.19532720e+01 17 -4.08528179e+00 -4.72611066e+00 -4.12376544e+00 18 2.82822587e+00 7.78905765e-01 -4.15388137e+00 19 1.27819590e+00 -4.45463056e+00 6.97602393e+00 20 -3.92325073e+00 1.99776454e+00 2.77720755e+00 21 2.13825313e+00 -2.92250442e+00 -2.84209605e-01 22 3.07510290e+00 2.67923002e+00 -4.62837306e+00 23 1.76883032e+00 -3.96279894e+00 2.10060085e+00 24 -4.31139052e+00 5.28246087e-01 4.87249472e+00 25 -3.83616990e+00 -5.35968190e-01 1.03696635e+00 26 -1.08979903e+01 7.34691251e+00 -1.32565022e+01 27 1.01490947e+00 -2.48332692e+00 7.53212392e+00 28 -4.24555892e+00 3.57189074e+00 2.78438590e+00 29 -1.11762307e+00 -4.14590469e+00 -3.49289568e+00 30 3.59142589e+00 4.86934573e+00 -2.76936108e-01 31 6.30728698e+00 4.80825622e-01 3.31385057e+00 32 9.47056674e+00 2.59887669e+00 1.30209172e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.753982427187598 Forces: 1 -7.01619601e+00 -3.57485640e+00 -4.79072110e+00 2 4.97087490e+00 -1.84288326e+00 -3.93940515e+00 3 -4.73347172e-01 -5.44357412e+00 3.79510874e+00 4 -6.82287582e+00 -6.45561090e-01 4.27200488e+00 5 3.27600977e+00 -7.13462969e+00 -7.16725432e+00 6 6.54358678e+00 9.95576406e-01 -6.04475256e+00 7 9.21631232e-01 -3.76592997e+00 2.48117092e-01 8 -4.17677475e+00 -4.37023578e+00 1.09399446e+01 9 -6.73639535e+00 6.48414587e-01 -5.89975115e+00 10 2.27521771e+00 3.35397155e+00 -5.31986853e+00 11 -1.68445427e+00 2.34664903e+00 1.90398173e+00 12 -7.25432516e+00 4.01305588e+00 1.19668239e+00 13 5.14233824e+00 8.87835320e-01 -8.53513227e+00 14 4.02546947e+00 5.58327058e+00 -4.09442370e+00 15 8.08160231e+00 -1.77868509e+00 2.46055255e+00 16 2.19940410e+00 1.07756304e+01 3.08867967e+00 17 -6.30658926e+00 -8.65604958e+00 -2.81204743e-01 18 3.83817366e+00 1.11146336e+01 -3.83914833e+00 19 3.41359900e+00 -6.15967270e+00 5.65548925e+00 20 -8.82053455e+00 -1.51377918e+00 6.44408237e+00 21 1.65891302e+00 -5.58431476e+00 -4.70205068e+00 22 7.36454384e+00 3.20926359e+00 -7.01769029e+00 23 6.00500591e+00 -7.17733141e+00 5.34537466e+00 24 -6.21456583e+00 -1.96109073e+00 1.11393475e+01 25 -4.13420591e+00 2.28254519e+00 -2.15083827e+00 26 -3.71472177e+00 5.87216104e+00 -1.79828010e+00 27 -1.97470894e+00 -2.46287209e+00 7.76654599e+00 28 -4.91919317e+00 2.85672122e+00 3.74355518e+00 29 -4.93024321e+00 -4.19829615e+00 -1.23484378e+01 30 3.78315960e+00 5.37188304e+00 -4.58111852e+00 31 9.47504287e+00 -2.13510846e+00 5.87162232e+00 32 2.20455878e+00 9.09325903e+00 8.63898872e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.753982427187598 Forces: 1 -7.01619601e+00 -3.57485640e+00 -4.79072110e+00 2 4.97087490e+00 -1.84288326e+00 -3.93940515e+00 3 -4.73347172e-01 -5.44357412e+00 3.79510874e+00 4 -6.82287582e+00 -6.45561090e-01 4.27200488e+00 5 3.27600977e+00 -7.13462969e+00 -7.16725432e+00 6 6.54358678e+00 9.95576406e-01 -6.04475256e+00 7 9.21631232e-01 -3.76592997e+00 2.48117092e-01 8 -4.17677475e+00 -4.37023578e+00 1.09399446e+01 9 -6.73639535e+00 6.48414587e-01 -5.89975115e+00 10 2.27521771e+00 3.35397155e+00 -5.31986853e+00 11 -1.68445427e+00 2.34664903e+00 1.90398173e+00 12 -7.25432516e+00 4.01305588e+00 1.19668239e+00 13 5.14233824e+00 8.87835320e-01 -8.53513227e+00 14 4.02546947e+00 5.58327058e+00 -4.09442370e+00 15 8.08160231e+00 -1.77868509e+00 2.46055255e+00 16 2.19940410e+00 1.07756304e+01 3.08867967e+00 17 -6.30658926e+00 -8.65604958e+00 -2.81204743e-01 18 3.83817366e+00 1.11146336e+01 -3.83914833e+00 19 3.41359900e+00 -6.15967270e+00 5.65548925e+00 20 -8.82053455e+00 -1.51377918e+00 6.44408237e+00 21 1.65891302e+00 -5.58431476e+00 -4.70205068e+00 22 7.36454384e+00 3.20926359e+00 -7.01769029e+00 23 6.00500591e+00 -7.17733141e+00 5.34537466e+00 24 -6.21456583e+00 -1.96109073e+00 1.11393475e+01 25 -4.13420591e+00 2.28254519e+00 -2.15083827e+00 26 -3.71472177e+00 5.87216104e+00 -1.79828010e+00 27 -1.97470894e+00 -2.46287209e+00 7.76654599e+00 28 -4.91919317e+00 2.85672122e+00 3.74355518e+00 29 -4.93024321e+00 -4.19829615e+00 -1.23484378e+01 30 3.78315960e+00 5.37188304e+00 -4.58111852e+00 31 9.47504287e+00 -2.13510846e+00 5.87162232e+00 32 2.20455878e+00 9.09325903e+00 8.63898872e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -54.556108240404285 Forces: 1 -7.14139375e-01 -3.12009143e+00 -1.66136619e+00 2 -1.02314728e+00 -2.40888779e+00 -4.46066960e+00 3 -3.83009680e+00 -1.70574125e+00 -5.15076032e+00 4 -2.80333834e+00 2.28714699e+00 -2.68760872e+00 5 -9.92823425e-01 -1.65977471e+00 -4.27707369e+00 6 2.92218317e-01 2.51321664e+00 -2.70312455e+00 7 2.53891301e+00 -2.49926265e+00 5.52841285e+00 8 2.09140004e+00 -6.15714780e+00 1.89896103e+00 9 -3.22514905e+00 -9.78675209e-01 -2.68579327e+00 10 1.35627864e+00 2.52357226e+00 -3.13006759e+00 11 -3.44523222e+00 -3.49911206e-01 -1.80739513e+00 12 -4.17667600e+00 6.33733688e+00 1.98022430e+00 13 1.92729802e+00 1.33762838e+00 -5.53184417e+00 14 4.34870575e+00 4.55667812e+00 -4.65428022e+00 15 4.70327772e+00 -2.91325059e+00 -2.59153533e-01 16 -3.09404827e+00 5.21523139e+00 -1.83892337e+00 17 -3.76730094e+00 -4.50480198e+00 2.61543020e+00 18 2.43675256e+00 -3.59530304e+00 9.37164427e-01 19 -1.29863891e+00 -1.38506261e+00 1.62534187e+00 20 -4.42910733e+00 -3.30637391e+00 5.20388749e+00 21 5.34932319e+00 -1.69425593e+00 2.90467351e+00 22 6.73174567e+00 -4.16783298e+00 -3.54362243e+00 23 1.57726598e+00 -2.06840050e+00 1.80262867e-01 24 -2.75125375e+00 1.00612860e+00 5.34787809e+00 25 -5.77733180e+00 1.05974460e+00 -4.50654624e-01 26 -6.76052450e-01 6.94606539e+00 -1.67547618e+00 27 1.17480325e+00 -3.66007442e+00 7.28147469e+00 28 -3.11318089e+00 2.97731544e+00 1.08390191e+00 29 1.34432039e+00 2.42664330e-01 -9.58351881e-01 30 2.49198992e+00 2.74520752e+00 3.21240417e+00 31 3.19574712e+00 1.36412693e+00 4.44685605e+00 32 3.55747723e+00 5.06278452e+00 3.22929201e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -54.556108240404285 Forces: 1 -7.14139375e-01 -3.12009143e+00 -1.66136619e+00 2 -1.02314728e+00 -2.40888779e+00 -4.46066960e+00 3 -3.83009680e+00 -1.70574125e+00 -5.15076032e+00 4 -2.80333834e+00 2.28714699e+00 -2.68760872e+00 5 -9.92823425e-01 -1.65977471e+00 -4.27707369e+00 6 2.92218317e-01 2.51321664e+00 -2.70312455e+00 7 2.53891301e+00 -2.49926265e+00 5.52841285e+00 8 2.09140004e+00 -6.15714780e+00 1.89896103e+00 9 -3.22514905e+00 -9.78675209e-01 -2.68579327e+00 10 1.35627864e+00 2.52357226e+00 -3.13006759e+00 11 -3.44523222e+00 -3.49911206e-01 -1.80739513e+00 12 -4.17667600e+00 6.33733688e+00 1.98022430e+00 13 1.92729802e+00 1.33762838e+00 -5.53184417e+00 14 4.34870575e+00 4.55667812e+00 -4.65428022e+00 15 4.70327772e+00 -2.91325059e+00 -2.59153533e-01 16 -3.09404827e+00 5.21523139e+00 -1.83892337e+00 17 -3.76730094e+00 -4.50480198e+00 2.61543020e+00 18 2.43675256e+00 -3.59530304e+00 9.37164427e-01 19 -1.29863891e+00 -1.38506261e+00 1.62534187e+00 20 -4.42910733e+00 -3.30637391e+00 5.20388749e+00 21 5.34932319e+00 -1.69425593e+00 2.90467351e+00 22 6.73174567e+00 -4.16783298e+00 -3.54362243e+00 23 1.57726598e+00 -2.06840050e+00 1.80262867e-01 24 -2.75125375e+00 1.00612860e+00 5.34787809e+00 25 -5.77733180e+00 1.05974460e+00 -4.50654624e-01 26 -6.76052450e-01 6.94606539e+00 -1.67547618e+00 27 1.17480325e+00 -3.66007442e+00 7.28147469e+00 28 -3.11318089e+00 2.97731544e+00 1.08390191e+00 29 1.34432039e+00 2.42664330e-01 -9.58351881e-01 30 2.49198992e+00 2.74520752e+00 3.21240417e+00 31 3.19574712e+00 1.36412693e+00 4.44685605e+00 32 3.55747723e+00 5.06278452e+00 3.22929201e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Co Cr Fe Ni (Configuration in file "config-F-AlCoCrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6.697463136845655 Forces: 1 -6.06196494e+00 -1.01199713e+01 -2.85647088e+00 2 4.31329210e+00 4.19552532e+00 -1.11854033e+01 3 2.84995966e+00 -7.16428938e+00 3.27343517e-01 4 -1.10246366e+01 2.71356014e+00 1.52365219e+00 5 -7.23747446e-01 -7.72149879e+00 -5.42331219e+00 6 5.35746935e+00 -9.55664740e-01 -7.60959707e+00 7 7.10768325e+00 -8.19649377e+00 5.86453141e-01 8 -4.14709604e+00 7.66990020e+00 -2.14562568e-01 9 -4.64254589e+00 4.55744386e+00 -3.00496510e+00 10 3.14016510e+00 3.98840019e+00 -6.10620944e+00 11 5.25501323e+00 -3.72791222e+00 1.75241764e-01 12 -7.33865632e+00 4.43538354e+00 -6.63779223e-03 13 -6.44764843e+00 -3.48691151e+00 -5.73203845e+00 14 5.94248009e+00 6.53250600e+00 -7.06949883e+00 15 5.03619816e+00 1.75082301e+00 -2.66286092e-01 16 -1.82488055e+00 7.90834569e+00 4.81449971e+00 17 -3.47959480e+00 -4.11428062e+00 2.57683231e+00 18 4.95352551e+00 2.97397208e+00 -6.12847155e+00 19 1.37763583e+00 -2.99606410e+00 3.26130628e+00 20 -5.62064558e+00 -5.59782395e+00 5.50055405e+00 21 -9.28387684e-01 -1.04950368e+01 2.92085819e+00 22 1.12724794e+01 -2.12672688e+00 1.73962845e+00 23 1.14874162e+00 -1.42294351e+00 1.36026507e+00 24 -4.80149284e+00 -2.28845320e+00 7.64853777e+00 25 -8.54119597e+00 1.67873997e+00 -1.59762231e+00 26 3.50207001e+00 5.82613875e+00 4.22079334e+00 27 7.18892383e+00 3.73667548e+00 8.74997958e+00 28 -2.28274798e+00 4.24732256e+00 9.30986647e-01 29 -1.11660295e+01 -3.40511125e+00 9.92301762e-01 30 7.05720817e+00 6.19269993e+00 -1.72196835e+00 31 7.31489096e+00 3.19859470e+00 8.37788640e+00 32 -3.78646574e+00 2.21315060e+00 3.21592378e+00 MIXED STRUCTURE (pbc=True)-- Species = Al Co Cr Fe Ni (Configuration in file "config-T-AlCoCrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -81.50074683764616 Forces: 1 -3.60829795e+00 -7.36687570e+00 1.06035969e+01 2 -7.78396128e-01 1.12999060e+00 -1.51952677e+00 3 7.31299740e+00 7.13780940e+00 -4.42579547e+00 4 -5.47949623e+00 9.03219856e+00 -1.58037726e+00 5 -9.52435215e-01 2.02148004e-01 -3.94070946e-01 6 1.19821511e+00 -4.95318763e+00 5.51714861e+00 7 7.90778294e-01 4.06242934e+00 -2.07749010e+00 8 -2.32914596e+00 6.48927979e+00 -1.99282645e+00 9 -5.16107760e+00 3.85852908e+00 5.96785565e+00 10 3.89051077e+00 -5.19203144e+00 1.53899694e+00 11 1.88737974e+00 -2.75533998e+00 1.06306746e+00 12 -6.10712218e+00 -3.23296423e+00 -2.94189010e+00 13 -1.00500500e+01 -1.36333806e+01 5.75715526e+00 14 8.23712637e+00 -1.69983085e+00 -6.02305697e+00 15 4.87619238e+00 9.40500235e-02 -2.34772159e+00 16 -9.58602999e-01 1.18851878e+00 2.71373010e+00 17 -2.52132572e+00 3.40659611e+00 -1.42008309e+00 18 5.75051836e+00 4.22162705e+00 -1.05077163e+01 19 2.15211453e+00 4.46660616e+00 -3.01831835e+00 20 -4.72391496e+00 -5.05621779e+00 2.79204071e+00 21 -1.98102413e+00 9.31273663e-01 -1.37053930e+00 22 2.71266853e+00 -2.56230701e+00 1.20017054e+00 23 -5.66385900e-01 2.98657696e+00 -3.15944983e+00 24 -4.36932529e+00 1.15486341e-01 3.33904857e+00 25 -8.56095724e-01 -3.27543743e+00 -1.09292563e+01 26 4.48189036e+00 1.07524815e+00 -8.58809952e-01 27 8.95540489e+00 4.86491678e+00 2.91400597e+00 28 -3.73645932e+00 -4.31447962e+00 3.92217043e+00 29 -1.31613497e+01 -5.27583459e+00 -1.98371788e-01 30 1.14118263e+01 5.50361906e+00 -6.38347400e+00 31 5.55336170e+00 9.13413022e-01 9.42665701e+00 32 -1.87047975e+00 -2.36243003e+00 4.39313042e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==32013== Memcheck, a memory error detector ==32013== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==32013== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==32013== Command: python runner2.py EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==32013== ==32592== Warning: invalid file descriptor 4096 in syscall close() ==32592== Warning: invalid file descriptor 4097 in syscall close() ==32592== Warning: invalid file descriptor 4098 in syscall close() ==32592== Warning: invalid file descriptor 4099 in syscall close() ==32592== Use --log-fd= to select an alternative log fd. ==32592== Warning: invalid file descriptor 4100 in syscall close() ==32592== Warning: invalid file descriptor 4101 in syscall close() ==32013== ==32013== HEAP SUMMARY: ==32013== in use at exit: 2,205,479 bytes in 1,644 blocks ==32013== total heap usage: 145,942 allocs, 144,298 frees, 395,363,826 bytes allocated ==32013== ==32013== LEAK SUMMARY: ==32013== definitely lost: 0 bytes in 0 blocks ==32013== indirectly lost: 0 bytes in 0 blocks ==32013== possibly lost: 198,622 bytes in 101 blocks ==32013== still reachable: 2,006,825 bytes in 1,542 blocks ==32013== suppressed: 32 bytes in 1 blocks ==32013== Rerun with --leak-check=full to see details of leaked memory ==32013== ==32013== For lists of detected and suppressed errors, rerun with: -s ==32013== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9535 from 571) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.