!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Supported species : Co Cr Cu 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 = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.410660103020042 Forces: 1 -3.82128173e+00 -4.22452649e+00 -5.80829586e+00 2 -3.08068453e+00 7.29525270e+00 -6.30197221e+00 3 5.04060810e+00 -5.95479297e+00 1.70302159e+00 4 -3.91500818e+00 2.14308388e+00 1.85857309e+00 5 5.95502170e+00 -9.82691379e+00 -2.55711699e+00 6 2.11704056e+00 2.84495354e+00 -5.24538864e+00 7 -9.57792433e-02 -1.71957685e+01 -1.15266375e+01 8 -6.79614455e+00 -6.61456135e+00 8.71975151e-01 9 -6.05265975e+00 -5.19036075e+00 -9.54070048e+00 10 -8.79491516e-01 1.23502392e+01 -1.42372647e+01 11 -1.73551374e+00 -9.58704446e+00 4.96056146e+00 12 -8.94326552e+00 9.00291569e+00 3.73458717e+00 13 -3.14187715e+00 -5.71992966e+00 -1.90055266e+01 14 3.62999104e+00 6.65314485e+00 -2.94123665e+00 15 1.74960520e+01 -5.00428896e+00 5.61431876e+00 16 5.86511473e+00 1.32832283e+01 7.93438010e+00 17 -1.14434385e+01 -6.20552551e+00 -3.30559497e+00 18 3.78839148e+00 9.84651603e+00 -5.72479415e+00 19 8.95657035e-01 -1.16728902e+01 6.68255516e+00 20 -5.22986582e+00 7.88900337e+00 6.19091376e+00 21 -4.75599313e+00 -8.07581254e+00 -2.94382693e+00 22 1.30252462e+01 1.66204785e+01 1.06588424e+01 23 3.64146444e+00 -8.16882117e-01 7.12706238e+00 24 4.98485358e+00 6.37595548e+00 7.13862807e+00 25 -7.52648636e+00 -5.44665238e+00 1.36624307e+00 26 -1.15001906e-01 1.10176565e+01 -6.25679398e+00 27 1.04660901e+01 -1.87797560e+01 7.27031098e+00 28 -1.83414065e+01 1.45131915e+01 6.10269819e+00 29 -4.80664994e+00 -9.54735659e+00 2.76747795e+00 30 4.81289946e+00 9.66588964e+00 -1.32002664e+00 31 6.22763448e+00 -7.79857377e+00 6.24842056e+00 32 2.73448322e+00 8.16012690e+00 8.48460650e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.410660103020042 Forces: 1 -3.82128173e+00 -4.22452649e+00 -5.80829586e+00 2 -3.08068453e+00 7.29525270e+00 -6.30197221e+00 3 5.04060810e+00 -5.95479297e+00 1.70302159e+00 4 -3.91500818e+00 2.14308388e+00 1.85857309e+00 5 5.95502170e+00 -9.82691379e+00 -2.55711699e+00 6 2.11704056e+00 2.84495354e+00 -5.24538864e+00 7 -9.57792433e-02 -1.71957685e+01 -1.15266375e+01 8 -6.79614455e+00 -6.61456135e+00 8.71975151e-01 9 -6.05265975e+00 -5.19036075e+00 -9.54070048e+00 10 -8.79491516e-01 1.23502392e+01 -1.42372647e+01 11 -1.73551374e+00 -9.58704446e+00 4.96056146e+00 12 -8.94326552e+00 9.00291569e+00 3.73458717e+00 13 -3.14187715e+00 -5.71992966e+00 -1.90055266e+01 14 3.62999104e+00 6.65314485e+00 -2.94123665e+00 15 1.74960520e+01 -5.00428896e+00 5.61431876e+00 16 5.86511473e+00 1.32832283e+01 7.93438010e+00 17 -1.14434385e+01 -6.20552551e+00 -3.30559497e+00 18 3.78839148e+00 9.84651603e+00 -5.72479415e+00 19 8.95657035e-01 -1.16728902e+01 6.68255516e+00 20 -5.22986582e+00 7.88900337e+00 6.19091376e+00 21 -4.75599313e+00 -8.07581254e+00 -2.94382693e+00 22 1.30252462e+01 1.66204785e+01 1.06588424e+01 23 3.64146444e+00 -8.16882117e-01 7.12706238e+00 24 4.98485358e+00 6.37595548e+00 7.13862807e+00 25 -7.52648636e+00 -5.44665238e+00 1.36624307e+00 26 -1.15001906e-01 1.10176565e+01 -6.25679398e+00 27 1.04660901e+01 -1.87797560e+01 7.27031098e+00 28 -1.83414065e+01 1.45131915e+01 6.10269819e+00 29 -4.80664994e+00 -9.54735659e+00 2.76747795e+00 30 4.81289946e+00 9.66588964e+00 -1.32002664e+00 31 6.22763448e+00 -7.79857377e+00 6.24842056e+00 32 2.73448322e+00 8.16012690e+00 8.48460650e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -29.273254713114955 Forces: 1 -3.39704679e+00 -3.83991000e+00 -3.30865208e+00 2 -8.59599701e+00 9.85652847e+00 -1.20192250e+01 3 -4.76894922e+00 -9.15973514e+00 4.92798676e+00 4 -5.37279167e+00 1.59626900e+00 5.62899003e+00 5 9.25873145e+00 -1.45407131e+01 -5.01470812e+00 6 3.17127795e+00 -6.01412682e+00 -1.16121514e+01 7 2.98007966e+00 -4.80427845e+00 1.98787476e+00 8 4.15133418e+00 3.78952958e+00 6.13002461e+00 9 3.08155651e-01 1.67570772e+00 -1.59566678e+00 10 -2.83657844e+01 6.16284829e+00 -2.60684780e+01 11 -4.84524540e+00 5.36874254e-01 1.84532161e+00 12 2.68597741e-01 3.66914753e+00 -3.90060389e+00 13 2.35869637e+00 -2.91075205e+00 -8.20871233e+00 14 4.35896308e+00 1.90365522e+00 -1.79189772e+00 15 3.52780176e+00 8.20022437e+00 6.55157374e+00 16 2.36865934e+01 5.88979880e+00 2.38489202e+01 17 -5.64365583e+00 -4.50566777e+00 -5.26206100e+00 18 9.13184770e-02 5.17474391e+00 -2.84692105e+00 19 2.14007681e+00 -6.57133668e+00 1.07299548e+01 20 -8.16494996e+00 7.00511255e+00 4.05684895e+00 21 4.28051319e+00 -9.05544266e+00 -3.37413467e+00 22 1.97835663e+00 6.04139851e+00 -7.81955912e+00 23 4.88914046e+00 -7.97704918e+00 7.11167705e+00 24 1.23686939e+00 -5.41991257e+00 8.49589983e+00 25 -2.17841579e+00 -4.95926777e+00 2.24230412e+00 26 -8.18544093e+00 1.48013676e+01 -1.95685842e-01 27 -9.20598239e+00 6.52684602e+00 5.57279936e+00 28 -3.88557654e-01 8.97414033e-01 2.20179730e+00 29 9.22834532e+00 -1.22774351e+01 -3.76151855e+00 30 6.33382773e+00 3.14776719e+00 -4.26896029e-01 31 5.68204966e+00 2.70424157e+00 1.28974202e+00 32 -8.17911830e-01 2.45615276e+00 4.58515644e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -29.273254713114955 Forces: 1 -3.39704679e+00 -3.83991000e+00 -3.30865208e+00 2 -8.59599701e+00 9.85652847e+00 -1.20192250e+01 3 -4.76894922e+00 -9.15973514e+00 4.92798676e+00 4 -5.37279167e+00 1.59626900e+00 5.62899003e+00 5 9.25873145e+00 -1.45407131e+01 -5.01470812e+00 6 3.17127795e+00 -6.01412682e+00 -1.16121514e+01 7 2.98007966e+00 -4.80427845e+00 1.98787476e+00 8 4.15133418e+00 3.78952958e+00 6.13002461e+00 9 3.08155651e-01 1.67570772e+00 -1.59566678e+00 10 -2.83657844e+01 6.16284829e+00 -2.60684780e+01 11 -4.84524540e+00 5.36874254e-01 1.84532161e+00 12 2.68597741e-01 3.66914753e+00 -3.90060389e+00 13 2.35869637e+00 -2.91075205e+00 -8.20871233e+00 14 4.35896308e+00 1.90365522e+00 -1.79189772e+00 15 3.52780176e+00 8.20022437e+00 6.55157374e+00 16 2.36865934e+01 5.88979880e+00 2.38489202e+01 17 -5.64365583e+00 -4.50566777e+00 -5.26206100e+00 18 9.13184770e-02 5.17474391e+00 -2.84692105e+00 19 2.14007681e+00 -6.57133668e+00 1.07299548e+01 20 -8.16494996e+00 7.00511255e+00 4.05684895e+00 21 4.28051319e+00 -9.05544266e+00 -3.37413467e+00 22 1.97835663e+00 6.04139851e+00 -7.81955912e+00 23 4.88914046e+00 -7.97704918e+00 7.11167705e+00 24 1.23686939e+00 -5.41991257e+00 8.49589983e+00 25 -2.17841579e+00 -4.95926777e+00 2.24230412e+00 26 -8.18544093e+00 1.48013676e+01 -1.95685842e-01 27 -9.20598239e+00 6.52684602e+00 5.57279936e+00 28 -3.88557654e-01 8.97414033e-01 2.20179730e+00 29 9.22834532e+00 -1.22774351e+01 -3.76151855e+00 30 6.33382773e+00 3.14776719e+00 -4.26896029e-01 31 5.68204966e+00 2.70424157e+00 1.28974202e+00 32 -8.17911830e-01 2.45615276e+00 4.58515644e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.657541597035216 Forces: 1 -5.26341976e+00 -1.88807972e+00 -3.36780072e+00 2 -1.55540666e+01 1.33373582e+01 -5.81323608e+00 3 1.08090773e+00 -8.98908403e+00 9.25329874e+00 4 -6.06413876e+00 -7.05836925e+00 -9.33759540e-01 5 1.59998665e+01 -1.36730672e+01 -9.04078844e+00 6 5.25249350e+00 1.45397158e+00 -1.29812992e+00 7 1.85675772e+00 -1.75261203e+00 -1.95951309e+00 8 2.66932934e+00 -1.44307308e+01 1.92907982e+01 9 -7.27907514e+00 -2.91161206e+00 -7.45318851e+00 10 3.98191111e+00 6.09438083e+00 -6.77007688e+00 11 4.13829146e+00 3.64685949e-01 3.92660751e+00 12 -4.65665973e+00 8.48180689e+00 4.35187380e+00 13 3.24724941e+00 1.37263036e+01 -1.96737187e+01 14 4.82910692e+00 1.51259738e+00 -6.89559646e+00 15 7.36366970e+00 -3.75527849e+00 -1.19470349e+00 16 -6.57666015e+00 5.53337542e+00 4.24917144e+00 17 -9.18800111e+00 -7.20528146e+00 -3.17584643e+00 18 6.52556759e+00 3.14046704e+00 -4.78971332e+00 19 1.08396265e+00 -5.34199436e+00 6.34043202e+00 20 -3.80903487e+00 2.96953443e+00 6.17870379e+00 21 -4.23619626e+00 -3.70685245e+00 -4.01695281e+00 22 5.67882432e+00 -3.68294722e-01 -2.75934997e+00 23 3.28223488e+00 -2.29976731e+00 4.55600719e+00 24 2.32620540e-01 -1.54489325e+00 6.49603226e+00 25 -6.42156353e+00 1.01445635e+00 4.86518613e+00 26 -5.49495858e+00 7.39561343e+00 -1.37289177e+01 27 -9.55440805e-01 -6.05787619e+00 8.87096024e+00 28 -5.41285892e+00 2.10461395e+00 2.70577163e+00 29 -2.84472864e+00 -9.66491750e-01 -4.07927720e+00 30 6.51785349e+00 1.67209628e+01 -1.11826519e+01 31 4.02025965e+00 -1.09958223e+01 1.76498597e+01 32 5.99589631e+00 9.09597953e+00 9.39851853e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.657541597035216 Forces: 1 -5.26341976e+00 -1.88807972e+00 -3.36780072e+00 2 -1.55540666e+01 1.33373582e+01 -5.81323608e+00 3 1.08090773e+00 -8.98908403e+00 9.25329874e+00 4 -6.06413876e+00 -7.05836925e+00 -9.33759540e-01 5 1.59998665e+01 -1.36730672e+01 -9.04078844e+00 6 5.25249350e+00 1.45397158e+00 -1.29812992e+00 7 1.85675772e+00 -1.75261203e+00 -1.95951309e+00 8 2.66932934e+00 -1.44307308e+01 1.92907982e+01 9 -7.27907514e+00 -2.91161206e+00 -7.45318851e+00 10 3.98191111e+00 6.09438083e+00 -6.77007688e+00 11 4.13829146e+00 3.64685949e-01 3.92660751e+00 12 -4.65665973e+00 8.48180689e+00 4.35187380e+00 13 3.24724941e+00 1.37263036e+01 -1.96737187e+01 14 4.82910692e+00 1.51259738e+00 -6.89559646e+00 15 7.36366970e+00 -3.75527849e+00 -1.19470349e+00 16 -6.57666015e+00 5.53337542e+00 4.24917144e+00 17 -9.18800111e+00 -7.20528146e+00 -3.17584643e+00 18 6.52556759e+00 3.14046704e+00 -4.78971332e+00 19 1.08396265e+00 -5.34199436e+00 6.34043202e+00 20 -3.80903487e+00 2.96953443e+00 6.17870379e+00 21 -4.23619626e+00 -3.70685245e+00 -4.01695281e+00 22 5.67882432e+00 -3.68294722e-01 -2.75934997e+00 23 3.28223488e+00 -2.29976731e+00 4.55600719e+00 24 2.32620540e-01 -1.54489325e+00 6.49603226e+00 25 -6.42156353e+00 1.01445635e+00 4.86518613e+00 26 -5.49495858e+00 7.39561343e+00 -1.37289177e+01 27 -9.55440805e-01 -6.05787619e+00 8.87096024e+00 28 -5.41285892e+00 2.10461395e+00 2.70577163e+00 29 -2.84472864e+00 -9.66491750e-01 -4.07927720e+00 30 6.51785349e+00 1.67209628e+01 -1.11826519e+01 31 4.02025965e+00 -1.09958223e+01 1.76498597e+01 32 5.99589631e+00 9.09597953e+00 9.39851853e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.7314000472233315 Forces: 1 -3.80135412e+00 -6.72103413e+00 -8.11723163e+00 2 -3.35792406e-01 -1.03102259e+01 -2.28073634e+01 3 3.23774167e+00 -1.14877796e+01 5.47364530e+00 4 -1.43313969e+01 8.68471864e+00 9.58311671e-01 5 9.64402093e-01 -9.21690455e+00 -1.38489060e+01 6 7.01260749e+00 -2.19633493e+00 -2.77019573e+00 7 1.08703534e+01 -4.76406750e+00 1.93529412e+00 8 5.42939461e+00 1.22877751e+01 1.02422680e+01 9 -1.32071148e+01 -3.28246785e+00 -8.88412957e+00 10 4.65622402e+00 1.13319371e+01 -8.74761418e+00 11 5.77791208e+00 1.43672983e+01 2.06641223e+01 12 -7.67807648e+00 7.46770683e+00 3.43524267e+00 13 -1.02184317e+00 -2.83661239e+00 -4.49782055e+00 14 8.05358427e+00 5.65500168e+00 -5.43140377e+00 15 3.68575410e+00 -7.07447464e+00 -4.61102620e+00 16 -1.27302048e+01 5.15844773e+00 1.77967533e+00 17 -7.81876841e+00 -7.48969436e+00 2.62461173e+00 18 6.45170974e+00 -4.29024874e+00 -2.91848675e+00 19 -4.43429699e-01 -4.59218992e+00 6.80842608e+00 20 -6.55277612e+00 -4.83571401e+00 9.61651406e+00 21 -2.69884572e+00 -7.23127604e+00 -1.69799684e+00 22 9.70021128e+00 -5.88812728e+00 -1.09497404e+01 23 6.86947299e+00 -5.85534060e+00 4.73955587e+00 24 -8.70965280e+00 6.63210829e-02 1.03205856e+01 25 -1.32554695e+01 -4.14844743e+00 -9.31444792e+00 26 5.61638175e+00 1.35976271e+01 -8.60115995e+00 27 6.42007249e+00 -5.14583446e+00 1.57639770e+01 28 -7.77500660e+00 8.57928489e+00 1.00512050e+01 29 1.69834755e+00 -5.34611918e-01 -1.34243565e+01 30 7.20172733e+00 6.03831474e+00 3.12594965e+00 31 7.99682170e+00 3.28212510e+00 1.21562601e+01 32 -1.28298705e+00 1.13848279e+01 6.92623488e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.7314000472233315 Forces: 1 -3.80135412e+00 -6.72103413e+00 -8.11723163e+00 2 -3.35792406e-01 -1.03102259e+01 -2.28073634e+01 3 3.23774167e+00 -1.14877796e+01 5.47364530e+00 4 -1.43313969e+01 8.68471864e+00 9.58311671e-01 5 9.64402093e-01 -9.21690455e+00 -1.38489060e+01 6 7.01260749e+00 -2.19633493e+00 -2.77019573e+00 7 1.08703534e+01 -4.76406750e+00 1.93529412e+00 8 5.42939461e+00 1.22877751e+01 1.02422680e+01 9 -1.32071148e+01 -3.28246785e+00 -8.88412957e+00 10 4.65622402e+00 1.13319371e+01 -8.74761418e+00 11 5.77791208e+00 1.43672983e+01 2.06641223e+01 12 -7.67807648e+00 7.46770683e+00 3.43524267e+00 13 -1.02184317e+00 -2.83661239e+00 -4.49782055e+00 14 8.05358427e+00 5.65500168e+00 -5.43140377e+00 15 3.68575410e+00 -7.07447464e+00 -4.61102620e+00 16 -1.27302048e+01 5.15844773e+00 1.77967533e+00 17 -7.81876841e+00 -7.48969436e+00 2.62461173e+00 18 6.45170974e+00 -4.29024874e+00 -2.91848675e+00 19 -4.43429699e-01 -4.59218992e+00 6.80842608e+00 20 -6.55277612e+00 -4.83571401e+00 9.61651406e+00 21 -2.69884572e+00 -7.23127604e+00 -1.69799684e+00 22 9.70021128e+00 -5.88812728e+00 -1.09497404e+01 23 6.86947299e+00 -5.85534060e+00 4.73955587e+00 24 -8.70965280e+00 6.63210829e-02 1.03205856e+01 25 -1.32554695e+01 -4.14844743e+00 -9.31444792e+00 26 5.61638175e+00 1.35976271e+01 -8.60115995e+00 27 6.42007249e+00 -5.14583446e+00 1.57639770e+01 28 -7.77500660e+00 8.57928489e+00 1.00512050e+01 29 1.69834755e+00 -5.34611918e-01 -1.34243565e+01 30 7.20172733e+00 6.03831474e+00 3.12594965e+00 31 7.99682170e+00 3.28212510e+00 1.21562601e+01 32 -1.28298705e+00 1.13848279e+01 6.92623488e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -45.25845495619829 Forces: 1 -5.43166422e+00 -4.58847248e+00 -5.19013702e+00 2 5.29215006e+00 5.49298135e+00 -7.40721505e+00 3 5.19982901e+00 -8.80849861e+00 5.25609814e+00 4 -1.11545563e+01 5.87158954e+00 1.33785035e+00 5 1.53092081e+00 -3.80720447e+00 -5.26969097e+00 6 5.15753659e+00 -1.82027338e+00 -4.48151157e+00 7 3.64942608e+00 -3.53948782e+00 -4.27994693e+00 8 -9.71019697e-01 -3.60344231e+00 -7.28098705e-01 9 -5.22213729e+00 -2.48403078e+00 -5.60543405e+00 10 2.81641006e+00 3.39581912e+00 -1.69968069e+00 11 -1.11740800e+00 6.21437339e+00 -6.50610160e+00 12 -4.82170723e+00 5.65449073e+00 -5.81350446e-01 13 -8.26311716e+00 -4.28546821e-01 -6.95917378e+00 14 3.12619481e+00 4.76374452e+00 -1.88172177e+00 15 6.62805543e+00 1.64775103e+00 7.77007036e+00 16 3.50680429e+00 5.59624631e+00 -7.86741969e-01 17 -2.09628891e+00 -7.17591287e+00 3.85568638e+00 18 -9.54220240e+00 -1.76481425e+01 4.94255443e+00 19 -2.41549971e+00 2.15160117e-01 2.98189895e+00 20 -2.20733373e+00 -3.38768808e+00 3.43266513e+00 21 -5.31704874e+00 -3.96096111e+00 -4.02775698e+00 22 8.21482776e+00 4.87008328e+00 -1.82565517e+00 23 3.92181696e+00 -4.63268452e+00 5.33554567e+00 24 -5.82322770e+00 -4.92233618e+00 6.80632999e+00 25 -8.73998568e+00 -5.02766564e+00 -2.35425879e+00 26 2.63784681e+00 7.75230172e+00 -3.05873627e+00 27 3.24524105e+00 -1.45649935e+00 9.16033605e+00 28 -4.20125839e+00 6.12606744e+00 6.43405441e+00 29 1.53090654e+01 1.31691841e+01 1.52050516e+00 30 3.78944003e+00 1.23419814e+00 -4.90094281e+00 31 7.00131592e+00 1.75658548e+00 5.04694482e+00 32 -3.70242594e+00 3.53127071e+00 3.66361474e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -45.25845495619829 Forces: 1 -5.43166422e+00 -4.58847248e+00 -5.19013702e+00 2 5.29215006e+00 5.49298135e+00 -7.40721505e+00 3 5.19982901e+00 -8.80849861e+00 5.25609814e+00 4 -1.11545563e+01 5.87158954e+00 1.33785035e+00 5 1.53092081e+00 -3.80720447e+00 -5.26969097e+00 6 5.15753659e+00 -1.82027338e+00 -4.48151157e+00 7 3.64942608e+00 -3.53948782e+00 -4.27994693e+00 8 -9.71019697e-01 -3.60344231e+00 -7.28098705e-01 9 -5.22213729e+00 -2.48403078e+00 -5.60543405e+00 10 2.81641006e+00 3.39581912e+00 -1.69968069e+00 11 -1.11740800e+00 6.21437339e+00 -6.50610160e+00 12 -4.82170723e+00 5.65449073e+00 -5.81350446e-01 13 -8.26311716e+00 -4.28546821e-01 -6.95917378e+00 14 3.12619481e+00 4.76374452e+00 -1.88172177e+00 15 6.62805543e+00 1.64775103e+00 7.77007036e+00 16 3.50680429e+00 5.59624631e+00 -7.86741969e-01 17 -2.09628891e+00 -7.17591287e+00 3.85568638e+00 18 -9.54220240e+00 -1.76481425e+01 4.94255443e+00 19 -2.41549971e+00 2.15160117e-01 2.98189895e+00 20 -2.20733373e+00 -3.38768808e+00 3.43266513e+00 21 -5.31704874e+00 -3.96096111e+00 -4.02775698e+00 22 8.21482776e+00 4.87008328e+00 -1.82565517e+00 23 3.92181696e+00 -4.63268452e+00 5.33554567e+00 24 -5.82322770e+00 -4.92233618e+00 6.80632999e+00 25 -8.73998568e+00 -5.02766564e+00 -2.35425879e+00 26 2.63784681e+00 7.75230172e+00 -3.05873627e+00 27 3.24524105e+00 -1.45649935e+00 9.16033605e+00 28 -4.20125839e+00 6.12606744e+00 6.43405441e+00 29 1.53090654e+01 1.31691841e+01 1.52050516e+00 30 3.78944003e+00 1.23419814e+00 -4.90094281e+00 31 7.00131592e+00 1.75658548e+00 5.04694482e+00 32 -3.70242594e+00 3.53127071e+00 3.66361474e+00 MIXED STRUCTURE (pbc=False)-- Species = Co Cr Cu Fe Ni (Configuration in file "config-F-CoCrCuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20.23343796739006 Forces: 1 -2.42944012e+01 -7.44797774e+00 -2.57855342e+01 2 5.87476613e+00 1.30415890e+01 -1.84052262e+01 3 1.90943196e+01 -1.63262938e+01 2.98936081e+01 4 -1.74034257e+01 -4.98173495e+00 8.27847313e+00 5 -1.30269850e-02 -1.15005679e+01 -9.59583825e+00 6 2.83295666e+01 -4.31281820e+00 -2.63980288e+01 7 5.32178330e+00 -1.08374430e+01 5.29703901e+00 8 -2.36003741e+01 4.88310072e+00 1.89910251e+01 9 -1.03976400e+01 5.67997720e-01 -1.46084798e+01 10 -4.24220054e+00 8.63724483e+00 -8.64666028e+00 11 1.34082995e+01 5.09804719e+00 4.58878554e+00 12 -9.22977592e+00 1.07349296e+01 -1.48302225e+00 13 -4.57355864e+00 -1.03285099e+01 -8.27860344e+00 14 1.17651524e+01 1.14518452e+01 -6.31190133e+00 15 9.56852813e+00 6.42190855e+00 6.84528489e+00 16 3.49697618e+00 7.40154829e+00 4.28459471e+00 17 -7.78085465e+00 -7.81541775e+00 -3.29022066e-01 18 -1.75074347e+01 1.31265075e+01 -2.45771818e+00 19 8.57960039e-01 -5.41601342e+00 8.15809283e+00 20 -4.52152010e+00 1.88665336e+00 3.51455789e+00 21 1.34977597e+01 -2.32901140e+01 -2.99261124e+00 22 8.90354017e+00 9.61100873e-02 3.05338212e+00 23 4.92306907e+00 -2.91299865e+00 2.00196305e+00 24 -5.24360377e+00 4.02635152e+00 1.18803587e+01 25 -6.34657439e+00 -3.73341163e+00 2.50822403e+00 26 1.22223109e+00 7.80310286e+00 8.88552477e-01 27 -1.36112689e-01 -1.24162146e+01 5.74363303e+00 28 -8.19985411e+00 8.28102247e+00 4.80734904e+00 29 3.11627970e+00 6.25980975e+00 1.13221888e+00 30 2.95117265e+00 2.06158117e+00 -5.16138546e+00 31 4.48141721e+00 1.83837487e+00 4.70428117e+00 32 6.67753595e+00 7.70179101e+00 3.88260772e+00 MIXED STRUCTURE (pbc=True)-- Species = Co Cr Cu Fe Ni (Configuration in file "config-T-CoCrCuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.58485245262478 Forces: 1 -2.23204252e+01 -8.34441089e+00 -1.97339492e+01 2 7.90980957e+00 1.31434666e+01 -1.59933127e+01 3 1.71222224e+01 -1.26689904e+01 2.93603682e+01 4 -8.31581988e+00 -6.04595428e+00 6.57171607e+00 5 -6.51620893e-01 -9.16521444e+00 -6.02298119e+00 6 2.55780859e+01 -3.37162822e+00 -1.99488456e+01 7 3.97767611e+00 -9.03880717e+00 2.36785982e+00 8 -2.19949111e+01 5.69375362e+00 1.58958808e+01 9 -9.95487561e+00 9.52114263e-01 -1.11126669e+01 10 -5.51416819e+00 8.38820023e+00 2.49013227e+00 11 1.08351119e+01 4.08544739e+00 2.71343506e+00 12 -4.77813076e+00 8.15796280e+00 -1.02358203e+00 13 -2.29789047e+00 -1.14578887e+01 -2.97784897e-01 14 1.16570121e+01 1.33905026e+01 -4.29614771e+00 15 -2.96915127e+00 4.81752479e+00 6.37135200e+00 16 2.93011595e+00 3.51505405e+00 4.16874562e+00 17 -3.88579441e+00 -8.42257959e+00 -1.25919780e-01 18 -1.79071633e+01 1.18832024e+01 -1.19033618e+00 19 1.82964875e+00 -7.88026237e-01 3.92433376e+00 20 2.17835716e+00 2.03750867e+00 4.13491280e+00 21 1.19707556e+01 -1.82696760e+01 -1.90913076e+00 22 -6.08486937e-01 2.22742253e+00 1.39594700e+00 23 2.61046533e+00 -4.99052722e+00 -1.52409480e+00 24 -4.55273068e+00 7.17908779e+00 8.13520554e+00 25 5.04599076e-01 -9.54478431e-01 3.87244031e+00 26 2.82596711e+00 5.64448651e+00 -8.81551137e-01 27 -1.43802408e+00 -1.31470524e+01 -2.08995852e+00 28 -5.96561341e+00 2.86323614e+00 7.85428827e+00 29 7.86659130e-01 5.62917013e+00 -1.37051409e+00 30 -6.27216182e-01 -1.37940335e+00 -8.79433863e+00 31 3.31477108e+00 -1.41996137e-01 2.29931997e+00 32 7.75076534e+00 8.57849288e+00 -5.24082337e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3470== Memcheck, a memory error detector ==3470== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3470== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==3470== Command: python runner2.py EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==3470== ==3548== Warning: invalid file descriptor 4096 in syscall close() ==3548== Warning: invalid file descriptor 4097 in syscall close() ==3548== Warning: invalid file descriptor 4098 in syscall close() ==3548== Warning: invalid file descriptor 4099 in syscall close() ==3548== Use --log-fd= to select an alternative log fd. ==3548== Warning: invalid file descriptor 4100 in syscall close() ==3548== Warning: invalid file descriptor 4101 in syscall close() ==3470== ==3470== HEAP SUMMARY: ==3470== in use at exit: 2,205,479 bytes in 1,644 blocks ==3470== total heap usage: 145,958 allocs, 144,314 frees, 395,404,368 bytes allocated ==3470== ==3470== LEAK SUMMARY: ==3470== definitely lost: 0 bytes in 0 blocks ==3470== indirectly lost: 0 bytes in 0 blocks ==3470== possibly lost: 198,622 bytes in 101 blocks ==3470== still reachable: 2,006,825 bytes in 1,542 blocks ==3470== suppressed: 32 bytes in 1 blocks ==3470== Rerun with --leak-check=full to see details of leaked memory ==3470== ==3470== For lists of detected and suppressed errors, rerun with: -s ==3470== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9443 from 567) ================================================================================ 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.