!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004 Supported species : 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 = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20.1902814383 Forces: 1 -7.92961735e+00 -6.67749484e+00 -1.04164481e+01 2 -1.06461339e+01 1.91153597e+01 -9.38656080e+00 3 1.49724748e+00 -8.68122079e+00 1.06251677e+01 4 -1.04166738e+01 4.27911885e+00 -1.26902746e+00 5 1.74698224e+01 -2.02676643e+01 -4.92365534e+00 6 5.09612405e+00 9.67584419e-01 -6.73537389e+00 7 3.01452334e+00 -2.97286963e+01 -3.05917124e+01 8 -9.44396381e+00 -8.04484190e+00 5.91837890e+00 9 -5.85285929e+00 -9.19727568e+00 -1.41545350e+01 10 -5.14912228e+00 1.39856068e+01 -1.74675795e+01 11 3.76304477e+00 -1.09248047e+01 -2.92075676e+00 12 -9.40650787e+00 1.63182274e+01 2.10267117e+00 13 -1.17314956e+01 -1.26482465e+01 -4.33354425e+01 14 7.15591696e+00 1.14883158e+01 -9.01918499e+00 15 3.57923370e+01 -1.31287255e+01 1.46926277e+01 16 1.43702060e+00 3.10606618e+01 1.50527970e+01 17 -1.37419923e+01 -1.10905273e+01 -5.87258711e+00 18 1.39044198e+01 8.86383791e+00 2.53623614e+00 19 6.48215353e+00 -8.57245739e+00 6.98346793e+00 20 -5.14846318e+00 7.01487177e+00 7.44629655e+00 21 -1.22362730e+01 -8.50127567e+00 7.07458204e+00 22 1.72691672e+01 2.78026987e+01 1.93612291e+01 23 4.50333281e+00 -2.86416594e+00 8.06716279e+00 24 -2.37529314e+00 3.09225148e+00 3.16547357e+00 25 -1.54443028e+01 -3.35951446e+00 1.74651554e+01 26 -7.22622798e+00 1.63836924e+01 -8.35240119e+00 27 1.53538126e+01 -3.56273014e+01 8.09345102e+00 28 -2.89852724e+01 2.46009622e+01 2.52611854e+00 29 -6.51342498e+00 -1.36490788e+01 4.45381323e+00 30 7.42923637e+00 1.41770195e+01 4.02941119e+00 31 1.37980884e+01 -8.99224317e+00 1.14612463e+01 32 8.28137624e+00 1.28053259e+01 1.33899786e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 83.0953373326 Forces: 1 4.81450086e+00 -1.04741819e+01 -5.88752345e-01 2 -2.38993857e+01 1.88524350e+01 1.16801817e+01 3 6.04616421e-01 5.79375562e+00 1.68736558e+01 4 -3.68715013e+00 6.43033765e+00 -4.73703349e+00 5 2.69555949e+01 -6.07819837e+00 -2.41616109e+00 6 -1.16655964e+01 2.71842057e+01 3.24329287e+01 7 -2.43950935e+00 -2.73993318e+01 -3.19968984e+01 8 -9.27228472e+00 -8.20736342e+00 5.85338832e+00 9 -1.79788174e+01 -2.35395649e+01 1.84437192e+01 10 -1.31033899e+01 -4.49058537e+00 -1.26023417e+01 11 3.57361376e+00 -1.09246751e+01 -3.02994700e+00 12 7.96593718e+00 9.32745559e+00 1.27693100e+01 13 -1.10156353e+01 -1.47397673e+01 -3.82666239e+01 14 -1.27861852e+01 1.11429158e+01 -1.93706261e+01 15 2.96702937e+01 -1.56937892e+01 1.46656879e+01 16 3.23287344e+00 2.61491515e+01 1.61131837e+01 17 8.89164791e+00 -2.35684081e+01 -4.76044964e+00 18 1.47726804e+01 8.84718273e+00 2.65993874e+00 19 6.27413974e+00 3.18781864e+00 6.31894806e+00 20 4.73632252e+01 4.08157042e+01 -2.16052660e+00 21 -1.28527072e+01 -2.35202880e+00 7.63407203e+00 22 -2.95321366e+00 4.27358339e+01 1.76353721e+01 23 -4.34554420e+01 -5.16624361e+01 -2.68931580e+01 24 1.02426370e+01 7.35595649e+00 -1.97230019e+01 25 -1.00874194e+01 -5.76892287e+00 1.75830768e+01 26 -6.60410470e+00 7.01629644e+00 -1.30456117e+01 27 2.96277283e+01 -3.65887691e+01 -1.56667036e+01 28 -3.25010123e+01 3.05784247e+01 -1.02709695e+01 29 -6.35441283e+00 -1.35900669e+01 4.67037788e+00 30 1.31780690e+00 8.19068652e+00 6.51484813e+00 31 1.25699373e+01 -9.60866409e+00 9.50106275e+00 32 1.27790331e+01 1.10785928e+01 4.17905318e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -39.9133333897 Forces: 1 -7.97998583e+00 -5.90786485e+00 -6.69479124e+00 2 1.83271075e+00 9.44593137e+00 -6.89209495e+00 3 3.08689290e+00 -6.44957933e+00 5.32633287e+00 4 -5.90640042e+00 -6.46286255e+00 1.28283652e+00 5 6.30492746e+00 -7.56155136e+00 -4.89316908e+00 6 3.49871064e+00 -3.43807508e+00 -3.14330346e+00 7 2.21717818e+00 -7.67300650e+00 -2.46515180e+00 8 -1.48112003e+00 3.61685879e+00 2.65485428e+00 9 -1.33818380e+01 2.94541655e+00 -1.42726632e+01 10 -5.84963228e+00 4.70232504e+00 -6.64776617e+00 11 1.14351047e+01 -7.89580452e-01 1.02360994e+01 12 -2.95494788e+00 4.11087984e+00 -8.19966169e-02 13 -1.27579936e+01 -1.73085039e+01 -1.90191190e+01 14 1.89017089e+01 2.28022660e+01 -1.01700729e+01 15 7.50867844e+00 -1.49585870e+01 -5.42960392e+00 16 -3.53585275e+00 1.25465040e+01 1.39629768e+01 17 -6.45736300e+00 -4.60110222e+00 -1.28831838e+00 18 1.85966010e+00 1.01439755e+01 -6.63631199e+00 19 4.87108249e+00 -1.47309127e+01 1.02774652e+01 20 -1.17327878e+01 9.76014527e+00 5.21981265e+00 21 6.49300321e+00 -7.80980811e+00 -6.44678111e+00 22 5.65579532e+00 -2.89596391e+00 8.09303938e+00 23 7.44127504e+00 -5.23873649e+00 4.35019989e-01 24 -1.49037216e+00 9.06040586e+00 4.42074670e+00 25 -4.31866837e+00 5.11996796e+00 7.12217707e+00 26 2.72405747e+00 1.85628607e+00 -4.67073462e+00 27 2.05790257e+00 -4.85841143e+00 2.95359713e+00 28 -6.89424536e+00 2.56699508e+00 3.52402704e+00 29 -1.55270831e+01 -9.59686922e+00 4.68797830e+00 30 1.04904611e+01 1.97875728e+01 4.37175269e+00 31 3.02024542e+00 -5.82470937e+00 8.99739901e+00 32 8.68896005e-01 7.64059424e+00 5.18576348e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7.49700552967 Forces: 1 -2.32964516e+01 -1.14554274e+01 1.96081683e+01 2 6.25756680e+00 1.23597005e+01 1.55985342e+01 3 3.00057092e+00 8.01287715e-02 4.70208327e+00 4 1.83964822e+01 -3.35135163e+00 -1.08049382e+01 5 1.18063966e+01 -1.07190845e+01 9.90869495e+00 6 -9.12201509e+00 -1.01573378e+01 -4.22202062e-01 7 -1.04059250e+01 -1.20064568e+01 -2.40550153e+00 8 -1.34039300e+00 3.07599547e+00 2.44092981e+00 9 2.45490281e+00 1.02586164e+01 -7.12759093e+00 10 -4.37852875e+00 1.11579840e+01 1.47094001e+01 11 1.00150633e+01 -7.32130018e-01 9.87452821e+00 12 1.61834922e+01 5.50064742e+00 -1.78472739e+00 13 -6.42097823e+00 -1.66624173e+01 -8.04094101e+00 14 8.56963247e+00 2.39194520e+01 -1.53536080e+01 15 -4.31592526e+00 -1.85227722e+01 -5.49823126e+00 16 -1.62485235e+00 1.03200343e+01 1.44274141e+01 17 -3.21781870e+01 3.40128086e+01 1.45424786e+00 18 1.43481247e+00 9.63550206e+00 -5.88030085e+00 19 1.19489386e+01 -1.32628340e+01 -1.97295214e+01 20 -1.84882488e+01 1.60295447e+01 -1.60796013e+01 21 6.84543975e+00 3.93794181e-01 -9.54754878e+00 22 -5.06166247e+01 -3.14821987e+01 1.44619381e+01 23 1.10225609e+01 -3.36641709e+00 -6.49910298e-01 24 4.01501929e+00 1.47596982e+01 -1.20704414e+01 25 4.58253155e+01 3.44648190e+01 1.15023922e+01 26 2.97893587e+01 -3.82286139e+01 -5.04185751e+00 27 -1.86170240e+00 -1.94380354e+01 -1.81852256e+01 28 -9.99861573e+00 8.99520782e-01 -9.17493855e-01 29 -1.50082837e+01 -8.88594679e+00 4.57036000e+00 30 6.64757016e-01 1.81063238e+01 1.15020703e+01 31 -9.01068675e-01 -6.65862945e+00 3.00872071e+00 32 1.72749090e+00 -4.49170085e-02 1.77015931e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 59.0977168576 Forces: 1 -2.12977667e+01 -5.21699771e+00 -1.82432996e+01 2 -1.68249364e+01 5.09050781e+01 -4.27923737e+01 3 -6.20838728e+00 -4.22591095e+01 4.49048205e+01 4 -7.65107793e+00 1.44012432e+01 -3.69786597e+00 5 1.33731244e+01 -4.09409896e+01 -1.20081427e+01 6 1.40634913e+01 1.14222671e+01 -9.84295496e+00 7 1.06546631e+01 -7.93560038e+00 5.30768395e+00 8 1.49678536e+01 5.25658280e+00 1.08234795e+01 9 -1.09539697e+01 -1.33884093e+01 -8.05076768e+00 10 2.16826293e+01 1.50192568e+01 -2.17940696e+01 11 -1.59017067e+01 -5.35587015e+00 1.53475267e+01 12 -2.98509852e+01 4.80087845e+00 8.50512296e+00 13 1.29821722e+01 7.44397349e+00 -1.74405248e+01 14 3.85656405e+00 4.55843615e+00 -7.91014938e+00 15 8.41807385e+00 5.53990950e+00 -2.00275428e+01 16 -4.83689383e+01 2.43445304e+00 -4.97519510e+01 17 -3.23130853e+00 -2.20348786e+01 -4.39043058e+00 18 -6.23102273e+01 4.67338742e+00 -5.29510179e+01 19 -1.28664177e+01 -2.51092938e+01 1.49682402e+01 20 -1.12401727e+01 1.20716664e+01 1.86180057e+01 21 -1.12797266e+01 -2.31343829e+01 -3.00560525e+01 22 1.01582068e+01 -2.14276097e+01 1.46797847e+01 23 2.67938895e+01 -4.05196993e+00 2.33067323e+01 24 5.53297780e+01 2.66857301e+01 6.04520210e+01 25 -1.10276193e+01 -4.18397305e+01 -4.36858875e+01 26 1.31926235e+01 1.43431315e+01 -1.97278526e-01 27 2.61062025e+01 -2.33112494e+01 2.05624376e+01 28 -2.94729125e+01 5.02853890e+01 3.48582611e+01 29 6.12811133e+00 2.20288261e+01 8.06009810e+00 30 5.07318647e+01 1.36066116e+01 5.20215199e+01 31 -6.16161983e-01 3.74198284e+00 5.58926461e+00 32 1.06630666e+01 6.78728790e+00 4.83531037e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 65.2626298031 Forces: 1 -2.99427554e+01 2.08537448e-01 -1.08980416e+01 2 -1.61667996e+01 5.47299949e+01 -2.95830604e+01 3 5.64435689e-01 -1.71265888e+01 4.87378032e+01 4 1.47696481e+01 7.97692328e+00 -1.39925142e+01 5 2.53588718e+01 -3.55435713e+01 5.04811672e+00 6 1.32353415e+01 1.97614384e+01 1.27516081e+01 7 4.30362341e+00 -4.44549579e+00 2.66226843e-01 8 1.47878010e+01 2.95034438e+00 9.65177284e+00 9 4.83211623e+00 -2.01731076e+01 -4.91744656e+00 10 2.07512553e+01 -1.20054893e+01 -2.43994650e+01 11 -1.62544888e+01 -3.97296008e+00 1.43344215e+01 12 -3.03754669e+01 -1.01383416e+01 5.10251198e+00 13 1.17713639e+01 6.99831657e+00 -1.62751043e+01 14 -1.05096376e+01 1.84780127e+01 -3.62949531e-01 15 -9.46978802e-01 1.01564953e+01 -2.03710457e+01 16 -4.74305837e+01 -1.26290445e+00 -4.85169672e+01 17 -1.05905029e+01 -4.27313131e+00 2.64386144e+00 18 -6.13657482e+01 2.58670551e+00 -5.01904455e+01 19 -2.08775270e+01 -2.23835237e+01 -1.46679425e+01 20 -3.58491896e+00 1.23378923e+01 1.62130375e+01 21 -1.74149265e+01 5.07121835e+00 -3.02634504e+01 22 -1.84720371e+01 -2.58058255e+01 1.91757888e+01 23 2.93723702e+01 -1.35185116e+01 5.15959307e+00 24 5.13359573e+01 2.43487154e+01 5.16891688e+01 25 8.47093240e+00 -2.77174472e+01 -4.22057557e+01 26 2.07313426e+01 4.93977322e-01 1.71716788e-02 27 2.49437633e+01 -2.17745863e+01 1.79154777e+01 28 -2.00788542e+01 5.47159072e+01 3.05240766e+01 29 7.19410379e+00 2.18605149e+01 8.53843014e+00 30 5.50595697e+01 -3.37506194e+00 4.67226043e+01 31 -1.27461088e+01 -5.94735866e+00 1.53251950e+00 32 9.27483811e+00 -1.32110887e+01 1.06199981e+01 MIXED STRUCTURE (pbc=False)-- Species = Cu Fe Ni (Configuration in file "config-F-CuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 22.3394258326 Forces: 1 -3.15422842e+01 -1.64632418e+01 -5.08033003e+01 2 5.59392353e+00 1.03527805e+01 -1.70667269e+01 3 4.18812766e+01 -1.76606287e+01 4.32899401e+01 4 -2.07137292e+01 2.04160595e+01 8.70003146e+00 5 3.83598428e+00 -4.58181627e+00 -5.74195821e+00 6 1.72153992e+01 -8.98731997e+00 -1.37439055e+01 7 5.51801081e+00 -1.91267378e+01 -1.63477662e+01 8 -2.22395527e+01 -1.63910294e+01 9.30950745e+00 9 -1.35807718e+01 -1.39765510e+01 -1.45977543e+01 10 -3.65615737e+00 7.33155783e+00 -1.65271299e+01 11 1.35082131e+01 -7.03782233e+00 -2.46403416e+00 12 -7.17342343e+00 1.76933352e+01 5.66461264e+00 13 -2.01935907e+01 -2.32423077e+00 -1.34343193e+01 14 1.25622334e+01 1.67425923e+01 -1.98493457e+00 15 1.82422385e+01 1.66407977e+01 1.50497902e+00 16 1.77471948e+01 1.06679177e+01 8.18428540e+00 17 -2.90234509e+01 -1.89390461e+01 -8.36003885e+00 18 -1.12078199e+01 2.44077355e+01 -3.93480908e+01 19 -9.53760040e-01 -3.12996243e+01 3.26107661e+01 20 -1.67465373e+01 1.19371581e+01 2.58758398e+00 21 6.05360451e+00 -1.86195856e+01 -5.18008430e+00 22 5.69312901e+00 1.71434685e+01 1.22771125e+01 23 1.39574933e+01 -1.45359522e+01 1.37677711e+01 24 2.69392444e+01 1.47644345e+01 2.84709789e+01 25 -1.16618911e+01 -1.36185116e+00 1.21882295e+01 26 -5.54448598e+01 7.01956349e+00 -3.67884516e+01 27 -8.83211000e+00 6.50607073e+00 1.97476168e+01 28 1.72834025e-03 1.06462180e-01 8.08313498e-01 29 1.01429223e+01 -1.37281120e+01 -1.24972567e+01 30 9.88074718e+00 5.84580152e+00 -3.18239938e+00 31 5.86192995e+00 -9.85179953e-01 5.49335570e+00 32 3.83346653e+01 1.84429941e+01 5.34630667e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Fe Ni (Configuration in file "config-T-CuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 79.6861304546 Forces: 1 -3.33489992e+01 3.42822173e+00 -4.00796103e+01 2 -7.91226922e+00 7.14107088e+00 1.34593497e+01 3 4.00679031e+01 -9.20023053e+00 4.41798022e+01 4 4.01617501e+01 4.65555817e+01 -1.60566924e+01 5 2.32579623e+00 -2.39994920e+01 2.90746802e+01 6 -2.08247991e+00 -2.82772291e+01 1.23933373e+00 7 -4.31983523e+01 -3.91288917e+01 -2.60679528e+01 8 -2.18657088e+01 -1.56903241e+01 8.76320327e+00 9 9.97364925e+00 -1.41471515e+01 2.75815525e+00 10 -9.48029653e-01 3.94733950e+00 -1.54700351e+01 11 1.39830042e+01 -6.68406696e+00 -2.59473771e+00 12 6.29088567e-01 2.47814579e+00 1.39934486e+01 13 -2.25531854e+01 4.26674223e-02 4.62434445e-01 14 6.29526112e+00 1.52383182e+01 -4.48757867e+00 15 7.27617229e+00 1.55507246e+01 -3.22869915e+00 16 1.85580945e+01 -4.66964995e+00 -2.47365774e+00 17 -3.10215037e-01 -2.76123180e+01 5.22819479e+00 18 -1.13299074e+01 2.42408079e+01 -3.87376544e+01 19 7.69323052e+00 -2.45751750e+01 2.21845282e+01 20 -1.12414498e+01 9.77478552e+00 -3.62546548e+00 21 1.21218174e+01 1.71148135e+01 -1.05121883e+01 22 -3.92887548e+01 2.16566808e+01 3.28329499e+01 23 1.21216396e+01 -1.59703375e+01 1.07964514e+01 24 3.56231363e+01 3.36611292e+01 -1.88011067e+01 25 -2.62215216e-01 3.53814915e+00 1.80254977e+01 26 -5.72605387e+01 1.23329845e+00 -3.50243190e+01 27 -5.95737574e+00 1.58296848e+01 4.43193317e-01 28 -7.15554770e+00 -3.21051458e+00 -2.73552628e+01 29 1.03073232e+01 -1.27027797e+01 -1.13527241e+01 30 8.83695094e+00 1.02033313e+00 -1.47659433e+00 31 4.72986645e+00 7.02226490e+00 -1.57298139e+01 32 3.40103449e+01 -3.60585658e+00 6.96328700e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19590== Memcheck, a memory error detector ==19590== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==19590== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==19590== Command: python runner2.py EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004 ==19590== ==19590== ==19590== HEAP SUMMARY: ==19590== in use at exit: 4,106,147 bytes in 5,845 blocks ==19590== total heap usage: 60,893 allocs, 55,048 frees, 108,060,570 bytes allocated ==19590== ==19590== LEAK SUMMARY: ==19590== definitely lost: 0 bytes in 0 blocks ==19590== indirectly lost: 0 bytes in 0 blocks ==19590== possibly lost: 172,751 bytes in 105 blocks ==19590== still reachable: 3,933,396 bytes in 5,740 blocks ==19590== suppressed: 0 bytes in 0 blocks ==19590== Rerun with --leak-check=full to see details of leaked memory ==19590== ==19590== For counts of detected and suppressed errors, rerun with: -v ==19590== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2426 from 125) ================================================================================ 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.