!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevSunZhang_2019_CuZr__MO_609260676108_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 = 15.157227639383628 Forces: 1 -1.50460260e+01 -3.28344859e+01 -4.98077224e+01 2 -1.01552799e+01 1.17693691e+01 -5.87652189e+00 3 2.68230591e+01 -2.45747017e+01 1.58637546e+01 4 -1.63292780e+01 5.37212040e+01 3.25373322e+01 5 9.01346754e+00 -1.43494109e+01 -1.86596767e+00 6 2.42421767e+00 3.45856818e-01 -2.87283103e+00 7 4.44795019e+00 -3.89600385e+01 -4.74886162e+01 8 -2.97982340e+01 -2.63830524e+01 9.63525139e-01 9 -7.24723622e+00 -2.09048453e+01 -2.78786747e+01 10 -3.04532155e+00 1.47783893e+01 -1.76163194e+01 11 -2.32212406e+01 -1.61007125e+01 5.55083775e+00 12 -5.55897675e+00 1.92265269e+01 2.02280575e+01 13 -1.97250433e+01 -8.85765627e+00 -6.27700457e+01 14 9.71545561e+00 9.01521704e+00 -3.14728972e+00 15 7.05367408e+01 1.55905786e+01 1.69361933e+01 16 1.59889201e+01 4.71548950e+01 1.14438232e+01 17 -7.46795912e+00 -2.71026260e+01 -2.84834016e+01 18 4.64591150e+00 2.62777723e+00 5.21410757e-01 19 2.93223751e+00 -3.47321048e+00 3.39277909e+00 20 -1.63283098e+00 2.49854859e+01 2.93994943e+01 21 -2.26552782e+01 -1.05188657e+01 9.19316378e+00 22 2.23728115e+01 3.25685510e+01 2.60284209e+01 23 9.25022864e+00 -8.49554437e-01 1.71980941e+01 24 -8.56896100e-01 1.52898621e+00 2.24584163e+00 25 -3.34074298e+00 -4.74043576e+00 3.60295747e+00 26 -2.47599203e+01 1.74707978e+01 -1.07621943e+01 27 2.90626486e+01 -4.28907762e+01 1.25845445e+01 28 -3.99796874e+01 3.71460994e+01 -6.79479956e+00 29 -3.18233572e+00 -2.43854472e+01 3.11683207e+01 30 3.11936339e+00 4.29400202e+00 2.09858196e+00 31 2.11500572e+00 1.32399907e-01 1.87255101e+00 32 2.15542692e+01 4.56968296e+00 2.25347004e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15.157227639383628 Forces: 1 -1.50460260e+01 -3.28344859e+01 -4.98077224e+01 2 -1.01552799e+01 1.17693691e+01 -5.87652189e+00 3 2.68230591e+01 -2.45747017e+01 1.58637546e+01 4 -1.63292780e+01 5.37212040e+01 3.25373322e+01 5 9.01346754e+00 -1.43494109e+01 -1.86596767e+00 6 2.42421767e+00 3.45856818e-01 -2.87283103e+00 7 4.44795019e+00 -3.89600385e+01 -4.74886162e+01 8 -2.97982340e+01 -2.63830524e+01 9.63525139e-01 9 -7.24723622e+00 -2.09048453e+01 -2.78786747e+01 10 -3.04532155e+00 1.47783893e+01 -1.76163194e+01 11 -2.32212406e+01 -1.61007125e+01 5.55083775e+00 12 -5.55897675e+00 1.92265269e+01 2.02280575e+01 13 -1.97250433e+01 -8.85765627e+00 -6.27700457e+01 14 9.71545561e+00 9.01521704e+00 -3.14728972e+00 15 7.05367408e+01 1.55905786e+01 1.69361933e+01 16 1.59889201e+01 4.71548950e+01 1.14438232e+01 17 -7.46795912e+00 -2.71026260e+01 -2.84834016e+01 18 4.64591150e+00 2.62777723e+00 5.21410757e-01 19 2.93223751e+00 -3.47321048e+00 3.39277909e+00 20 -1.63283098e+00 2.49854859e+01 2.93994943e+01 21 -2.26552782e+01 -1.05188657e+01 9.19316378e+00 22 2.23728115e+01 3.25685510e+01 2.60284209e+01 23 9.25022864e+00 -8.49554437e-01 1.71980941e+01 24 -8.56896100e-01 1.52898621e+00 2.24584163e+00 25 -3.34074298e+00 -4.74043576e+00 3.60295747e+00 26 -2.47599203e+01 1.74707978e+01 -1.07621943e+01 27 2.90626486e+01 -4.28907762e+01 1.25845445e+01 28 -3.99796874e+01 3.71460994e+01 -6.79479956e+00 29 -3.18233572e+00 -2.43854472e+01 3.11683207e+01 30 3.11936339e+00 4.29400202e+00 2.09858196e+00 31 2.11500572e+00 1.32399907e-01 1.87255101e+00 32 2.15542692e+01 4.56968296e+00 2.25347004e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 384.6811363506259 Forces: 1 -2.46486617e+01 -2.25757124e+01 -2.97188759e+01 2 -1.08807120e+01 -1.36671498e+01 -7.13782962e+01 3 1.58747169e+01 -7.09635646e+01 -2.33024477e+01 4 -7.44774027e+01 -1.14063264e+01 -1.39054305e+01 5 -1.36215459e+01 -5.03696825e+01 -4.59264829e+01 6 4.70594939e+01 8.39233470e+00 -4.70549848e+01 7 4.60291227e+01 -5.37304080e+01 -4.45859149e+00 8 2.64540293e+01 -2.44384164e+01 -2.34346414e+01 9 -3.86901988e+01 1.74316625e+01 -4.09967155e+01 10 -1.12346520e+01 4.29320277e+01 -4.22618524e+01 11 -1.94472118e+01 2.80126258e+01 -2.69727902e+01 12 -4.75669617e+01 4.53394040e+01 -1.28228821e+01 13 1.72360013e+01 1.38359264e+01 -6.35098357e+01 14 2.11685744e+01 2.13973193e+01 -1.85875460e+01 15 6.38629097e+01 1.65728681e+01 -1.10656376e+01 16 1.90354455e+01 6.51917255e+01 -1.82363820e+01 17 -5.69773958e+01 -4.33858611e+01 1.49104961e+01 18 -1.74107342e+01 -2.40400532e+01 4.02870238e+01 19 -1.13877006e+00 -3.56758386e+01 4.19051712e+01 20 -3.94276252e+01 -1.22044974e+01 4.56653388e+01 21 -1.36496956e+00 -6.74128619e+01 4.19099219e+00 22 5.89398174e+01 7.51346110e+00 2.05346896e+01 23 2.45973176e+01 -2.69748908e+01 3.03494960e+01 24 8.73910299e+00 -7.73414257e+00 6.49263523e+01 25 -6.86298794e+01 1.41929559e+01 1.07783136e+01 26 -9.57766901e+00 6.39513652e+01 5.35597134e+00 27 -2.99169044e+00 -1.06468783e+01 6.36887047e+01 28 -4.25924432e+01 3.32972636e+01 3.09560588e+01 29 2.42013618e+01 1.23600294e+01 2.49018679e+01 30 4.72980726e+01 4.24867866e+01 5.09741966e+00 31 4.16396805e+01 -2.41493795e+00 4.47343615e+01 32 1.85428771e+01 4.47334662e+01 4.53511349e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 384.6811363506259 Forces: 1 -2.46486617e+01 -2.25757124e+01 -2.97188759e+01 2 -1.08807120e+01 -1.36671498e+01 -7.13782962e+01 3 1.58747169e+01 -7.09635646e+01 -2.33024477e+01 4 -7.44774027e+01 -1.14063264e+01 -1.39054305e+01 5 -1.36215459e+01 -5.03696825e+01 -4.59264829e+01 6 4.70594939e+01 8.39233470e+00 -4.70549848e+01 7 4.60291227e+01 -5.37304080e+01 -4.45859149e+00 8 2.64540293e+01 -2.44384164e+01 -2.34346414e+01 9 -3.86901988e+01 1.74316625e+01 -4.09967155e+01 10 -1.12346520e+01 4.29320277e+01 -4.22618524e+01 11 -1.94472118e+01 2.80126258e+01 -2.69727902e+01 12 -4.75669617e+01 4.53394040e+01 -1.28228821e+01 13 1.72360013e+01 1.38359264e+01 -6.35098357e+01 14 2.11685744e+01 2.13973193e+01 -1.85875460e+01 15 6.38629097e+01 1.65728681e+01 -1.10656376e+01 16 1.90354455e+01 6.51917255e+01 -1.82363820e+01 17 -5.69773958e+01 -4.33858611e+01 1.49104961e+01 18 -1.74107342e+01 -2.40400532e+01 4.02870238e+01 19 -1.13877006e+00 -3.56758386e+01 4.19051712e+01 20 -3.94276252e+01 -1.22044974e+01 4.56653388e+01 21 -1.36496956e+00 -6.74128619e+01 4.19099219e+00 22 5.89398174e+01 7.51346110e+00 2.05346896e+01 23 2.45973176e+01 -2.69748908e+01 3.03494960e+01 24 8.73910299e+00 -7.73414257e+00 6.49263523e+01 25 -6.86298794e+01 1.41929559e+01 1.07783136e+01 26 -9.57766901e+00 6.39513652e+01 5.35597134e+00 27 -2.99169044e+00 -1.06468783e+01 6.36887047e+01 28 -4.25924432e+01 3.32972636e+01 3.09560588e+01 29 2.42013618e+01 1.23600294e+01 2.49018679e+01 30 4.72980726e+01 4.24867866e+01 5.09741966e+00 31 4.16396805e+01 -2.41493795e+00 4.47343615e+01 32 1.85428771e+01 4.47334662e+01 4.53511349e+01 MIXED STRUCTURE (pbc=False)-- Species = Cu Zr (Configuration in file "config-F-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 251.17483231851773 Forces: 1 -1.39239563e+01 -3.92306745e+01 -4.27877682e+01 2 -1.05756433e+01 -1.46471070e+01 -4.08860318e+01 3 -5.02807565e+01 -5.67494148e+01 -7.25347836e+00 4 -5.54940543e+01 1.93973714e+01 2.87967277e+01 5 2.27256980e+01 -3.51947234e+01 -6.09452005e+01 6 3.77024169e+01 -8.92478421e+00 -4.89743923e+01 7 4.71067802e+01 -5.46323919e+01 -1.08469752e+01 8 5.01884129e+00 5.38932246e+00 -3.48717486e+01 9 -3.60136983e+01 -1.95344368e+01 -3.94442418e+01 10 3.42046602e+01 4.10067068e+01 -8.51117342e+01 11 -1.03524961e+01 -1.52308028e+01 2.04163331e+01 12 -8.50114958e+01 6.03694066e+01 3.33246428e+01 13 3.93821837e+01 1.07546656e+01 -5.33223345e+01 14 7.65258792e+00 1.18015373e+01 -1.25151883e+01 15 5.13239041e+01 3.05727338e+01 7.97173903e+00 16 2.07019330e+01 4.92575942e+01 -7.61206606e+00 17 -2.19103239e+01 -2.08904369e+01 -7.68910311e+00 18 -5.32586481e+01 -3.67421358e+01 -9.91617020e+00 19 9.76292083e+00 -2.32747663e+01 2.07044514e+01 20 -8.63606467e+01 -2.71097648e+01 3.75909544e+01 21 9.66705531e+00 -7.54247431e+01 5.53346631e+01 22 5.27801357e+01 9.11077437e+00 1.94697404e+01 23 1.73279683e+00 -1.45135829e+01 1.72450696e+01 24 3.01994563e+01 -2.23112534e+01 3.29434256e+01 25 -4.03516743e+01 -8.97247453e+00 1.27656566e+01 26 4.28929048e+00 5.61037710e+01 3.35517554e+01 27 1.69794223e+01 7.28417908e+01 6.82929907e+01 28 -8.00199201e+00 8.14551599e+00 6.84501053e+00 29 5.04631131e+01 5.75861678e+01 2.94358445e+01 30 3.60964016e+01 1.99117949e+01 -1.80506616e+01 31 8.60352772e+00 5.53332811e+00 1.38290132e+01 32 -1.48577400e+01 1.56010120e+01 4.17090766e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Zr (Configuration in file "config-T-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1027.5664363143749 Forces: 1 -1.71066624e+01 -7.48402728e+01 -9.42218514e+01 2 3.26374234e+01 -4.69481201e+01 -1.30049848e+01 3 -2.14835766e+01 -1.42559884e+01 2.25627645e+01 4 -4.90833065e+01 1.40687820e+01 9.10506768e+01 5 5.72290107e+01 -8.06413120e+00 -7.42295498e+01 6 -3.17780454e+01 -2.31091507e+01 -3.36221969e+01 7 1.26129618e+01 -3.07267123e+01 -6.69657867e+00 8 -1.04904808e+01 3.54812741e+01 -2.20064090e+01 9 -5.01262718e+01 -1.92683500e+00 -8.95119895e+01 10 3.84747790e+01 6.09011609e+01 -1.80809718e+02 11 3.42216813e+01 -1.26795105e+01 1.04772323e+02 12 -8.64046376e+01 8.38261179e+01 1.25481913e+02 13 8.17529369e+01 5.58642567e+00 -5.43766129e+01 14 -2.45279694e+01 2.04802165e+01 -6.16008663e+01 15 -2.05817546e+01 2.36554745e+01 5.44247234e+01 16 5.83596389e+01 -2.67548108e+01 3.94540458e+01 17 -6.24322594e+00 -2.94691620e+01 2.31561725e+01 18 -3.19124554e+01 -2.67207349e+01 -1.64743627e+01 19 1.45502210e+01 -3.98270121e+01 1.09299624e+01 20 -7.68114583e+01 -3.68619478e+01 -4.44181058e+00 21 3.94333657e+01 -7.52718998e+01 6.33955654e+01 22 -4.49257157e+00 1.24758826e+01 -3.20624417e+00 23 -1.86745002e+00 -2.11270364e+01 2.30395946e+01 24 5.04660252e+01 -2.36348084e+01 1.70396935e+01 25 -3.84708357e+01 -2.41089053e+01 4.28419105e+01 26 4.04982335e+01 1.90019005e+01 5.39289029e+01 27 3.65489234e+01 1.11328038e+02 -4.01580249e+01 28 -3.45927895e+00 2.05191726e+01 2.43105550e+00 29 5.95492039e+01 6.00797667e+01 3.17183647e+01 30 -2.00400317e+01 -3.83018687e+00 -1.82397684e+01 31 -3.92980314e+01 3.55408889e+01 -1.43973042e+00 32 -2.21563606e+01 1.72121241e+01 7.81302960e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.