!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 Supported species : Mg O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8224.803599907575 Forces: 1 -5.51868968e+01 -5.07921123e+01 -5.40458268e+01 2 -1.68772121e+01 -2.21680019e+01 -8.37088838e+01 3 -2.16314655e+01 -8.14907241e+01 -1.88250413e+01 4 -8.20469339e+01 -1.32838691e+01 -2.12776207e+01 5 1.56253904e+01 -7.30795622e+01 -6.08383799e+01 6 6.30042632e+01 -2.23505365e+01 -6.89608751e+01 7 6.42644039e+01 -7.50588460e+01 -2.66066284e+01 8 2.12807079e+01 -2.86194500e+01 -2.21464338e+01 9 -5.92583692e+01 1.62918362e+01 -7.66588899e+01 10 -1.72583620e+01 7.56562727e+01 -7.21914880e+01 11 -3.32556098e+01 1.10697986e+01 -2.76718779e+01 12 -7.23669836e+01 6.65109863e+01 -1.93878672e+01 13 2.48541018e+01 1.71942746e+01 -9.15854294e+01 14 5.92031310e+01 5.75416634e+01 -5.32175702e+01 15 9.04964829e+01 2.01106959e+01 -2.13800486e+01 16 1.66515780e+01 9.23983379e+01 -1.59292415e+01 17 -7.17206355e+01 -6.11809081e+01 1.49321613e+01 18 -2.53211966e+01 -2.57319098e+01 2.35547813e+01 19 -1.49258311e+01 -7.17016150e+01 6.16729707e+01 20 -6.39830987e+01 -1.42427975e+01 6.48011651e+01 21 1.91971495e+01 -8.15387937e+01 2.85053982e+01 22 9.10016706e+01 -1.66676558e+01 2.40056515e+01 23 5.49269378e+01 -4.38588192e+01 5.78043098e+01 24 1.45164857e+01 -2.04045037e+01 8.42536846e+01 25 -8.09648390e+01 2.10326403e+01 1.79194706e+01 26 -2.06290415e+01 8.87122123e+01 2.10707991e+01 27 -2.42551470e+01 9.76685934e+00 8.08564246e+01 28 -6.43421526e+01 5.78349464e+01 5.57961824e+01 29 2.32346465e+01 1.77609076e+01 3.29317561e+01 30 7.36233122e+01 6.94156451e+01 1.93726882e+01 31 6.98960608e+01 1.59614504e+01 6.92510782e+01 32 2.22474525e+01 6.49115776e+01 7.77035807e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6246.638919017335 Forces: 1 -5.49398439e+01 -5.05754526e+01 -5.38250784e+01 2 -1.68213189e+01 -2.20743462e+01 -8.34549429e+01 3 -2.15320606e+01 -8.12401272e+01 -1.87610278e+01 4 -8.17870645e+01 -1.32120405e+01 -2.11814254e+01 5 1.55617828e+01 -7.28438749e+01 -6.06250187e+01 6 6.27651973e+01 -2.22474746e+01 -6.87132347e+01 7 6.40533791e+01 -7.48506547e+01 -2.65473632e+01 8 2.11833422e+01 -2.85652711e+01 -2.20820588e+01 9 -5.90532336e+01 1.61945197e+01 -7.64093726e+01 10 -1.72026804e+01 7.54215235e+01 -7.19735559e+01 11 -3.31807148e+01 1.09929953e+01 -2.75840487e+01 12 -7.21292922e+01 6.62877938e+01 -1.92871337e+01 13 2.47570918e+01 1.70956916e+01 -9.13804620e+01 14 5.89613239e+01 5.73060229e+01 -5.30024708e+01 15 9.02852864e+01 2.00194837e+01 -2.12975929e+01 16 1.65951189e+01 9.21799650e+01 -1.58520277e+01 17 -7.14710410e+01 -6.09479428e+01 1.48506847e+01 18 -2.52358550e+01 -2.56341809e+01 2.34781883e+01 19 -1.48330873e+01 -7.14540715e+01 6.14606092e+01 20 -6.37413624e+01 -1.41437881e+01 6.45599950e+01 21 1.90922992e+01 -8.12987553e+01 2.84157378e+01 22 9.07387503e+01 -1.65652920e+01 2.39519969e+01 23 5.46771247e+01 -4.36523062e+01 5.75659422e+01 24 1.44611998e+01 -2.03248543e+01 8.39955065e+01 25 -8.07531735e+01 2.09329137e+01 1.78620851e+01 26 -2.05727876e+01 8.84824198e+01 2.09812279e+01 27 -2.41551197e+01 9.65741361e+00 8.06160931e+01 28 -6.41250836e+01 5.76201582e+01 5.55592198e+01 29 2.31524357e+01 1.76740894e+01 3.28639176e+01 30 7.33763633e+01 6.91907305e+01 1.93101969e+01 31 6.96844534e+01 1.58705934e+01 6.90434487e+01 32 2.21885704e+01 6.47041189e+01 7.74619648e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8333.408040880204 Forces: 1 -5.79618406e+01 -5.67712730e+01 -6.28727808e+01 2 -2.25525280e+01 -1.32364262e+01 -9.52769189e+01 3 -2.04667090e+01 -8.57567260e+01 -1.91814234e+01 4 -9.61751899e+01 -2.11909772e+01 -2.16929683e+01 5 2.13117947e+01 -7.74595802e+01 -6.72325671e+01 6 6.97107062e+01 -2.04441330e+01 -7.22775114e+01 7 6.80317921e+01 -7.54821257e+01 -2.14608025e+01 8 2.92056202e+01 -2.87520421e+01 -2.71569702e+01 9 -7.70214068e+01 1.78208396e+01 -6.62373595e+01 10 -2.09727660e+01 7.60832643e+01 -7.61557047e+01 11 -2.40330586e+01 2.54533470e+01 -2.73922806e+01 12 -7.27736616e+01 7.24206303e+01 -1.81147496e+01 13 2.45379284e+01 1.98557855e+01 -9.71509731e+01 14 6.21273775e+01 5.57637958e+01 -5.50268601e+01 15 9.03702388e+01 2.32320407e+01 -2.14568773e+01 16 2.63598719e+01 9.53684393e+01 -2.15307859e+01 17 -6.63974290e+01 -7.94852584e+01 1.87346544e+01 18 -2.43087971e+01 -2.35053311e+01 3.22547789e+01 19 -2.20106990e+01 -7.12420822e+01 7.14550087e+01 20 -6.65183592e+01 -2.52487176e+01 7.64645892e+01 21 1.22847231e+01 -8.96506721e+01 9.35566971e+00 22 9.38598365e+01 -2.54776034e+01 1.69391396e+01 23 6.20667488e+01 -6.72677038e+01 7.10196270e+01 24 1.14626690e+01 -6.29083774e+00 8.43599132e+01 25 -9.53554488e+01 2.42593996e+01 2.89454992e+01 26 -3.11073061e+01 9.11562217e+01 1.92318586e+01 27 -1.74087182e+01 1.64309808e+01 8.90069863e+01 28 -5.01924588e+01 5.57083820e+01 6.08099528e+01 29 2.99801329e+01 3.12193268e+01 3.33892948e+01 30 7.10340090e+01 7.23629883e+01 1.80552328e+01 31 7.48851113e+01 2.08354673e+01 6.86809121e+01 32 1.80278164e+01 6.92905807e+01 7.15144161e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6355.501230840079 Forces: 1 -5.77379823e+01 -5.65477580e+01 -6.26169986e+01 2 -2.24750360e+01 -1.31530713e+01 -9.50194269e+01 3 -2.03617334e+01 -8.55568261e+01 -1.90842896e+01 4 -9.59294836e+01 -2.11033140e+01 -2.16255253e+01 5 2.12583737e+01 -7.72285295e+01 -6.69946242e+01 6 6.94531105e+01 -2.03416724e+01 -7.20387192e+01 7 6.77942793e+01 -7.52827173e+01 -2.13891753e+01 8 2.91256611e+01 -2.86883582e+01 -2.70700007e+01 9 -7.67609469e+01 1.77405873e+01 -6.60345056e+01 10 -2.09139109e+01 7.58614755e+01 -7.59376242e+01 11 -2.39801486e+01 2.53868228e+01 -2.73233163e+01 12 -7.25339776e+01 7.22004627e+01 -1.80285413e+01 13 2.44757796e+01 1.97845559e+01 -9.68899737e+01 14 6.18989796e+01 5.55553340e+01 -5.48153687e+01 15 9.01240947e+01 2.31825036e+01 -2.14002089e+01 16 2.62987799e+01 9.51301902e+01 -2.14602341e+01 17 -6.61565948e+01 -7.92424601e+01 1.86580274e+01 18 -2.42112251e+01 -2.34538705e+01 3.21968562e+01 19 -2.19572720e+01 -7.09947726e+01 7.12305465e+01 20 -6.62806409e+01 -2.51471444e+01 7.62512864e+01 21 1.22130000e+01 -8.94154946e+01 9.25047902e+00 22 9.35901073e+01 -2.53760915e+01 1.68559029e+01 23 6.18555028e+01 -6.70594164e+01 7.07956619e+01 24 1.13571850e+01 -6.20758636e+00 8.41450450e+01 25 -9.50912279e+01 2.41948824e+01 2.88415181e+01 26 -3.10113539e+01 9.09185794e+01 1.91592676e+01 27 -1.73251176e+01 1.63319089e+01 8.87858996e+01 28 -4.99790908e+01 5.54649224e+01 6.05486044e+01 29 2.98976491e+01 3.11118277e+01 3.33108533e+01 30 7.07933317e+01 7.21194216e+01 1.79545555e+01 31 7.46233157e+01 2.07803398e+01 6.84678569e+01 32 1.79465923e+01 6.90352689e+01 7.12761719e+01 MIXED STRUCTURE (pbc=False)-- Species = Mg O (Configuration in file "config-F-MgO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -346.93010868521964 Forces: 1 3.92479847e+00 3.89131658e+00 6.92534736e+00 2 4.72884757e+00 -2.16390151e+01 -2.06571113e+01 3 5.92519192e+00 -1.17028691e+01 -1.08785109e+01 4 -2.07120257e+01 5.78810198e+00 4.14928488e+00 5 -1.51192600e+01 -1.54621005e+01 1.00714667e+01 6 5.35468027e+00 -9.46877661e+00 -1.33894158e+01 7 9.35475989e+00 2.14437006e+01 -2.13006081e+01 8 -3.35547922e+01 -1.64038216e+01 1.57746499e+01 9 6.74310333e+00 -1.66066699e+00 -1.84203988e+00 10 -6.96372036e+00 1.72307263e+01 -1.23553395e+00 11 -1.29497625e+00 1.70265942e+01 1.55694574e+01 12 7.49527591e+00 1.05227029e+01 4.05260880e+00 13 4.89040389e+01 5.58455897e+00 -1.49284883e+01 14 -7.93064203e+00 1.33491700e+01 -1.74936718e+01 15 -4.31787548e+00 5.61806155e+00 1.21925694e+01 16 -2.90485128e+01 2.07737585e+00 4.56538200e+00 17 3.09363309e+00 -2.50330621e+00 8.41479044e+00 18 -1.20085144e+01 -9.73169733e+00 7.37234550e+00 19 1.77621055e+00 -4.42561924e+00 -1.32534184e+00 20 -9.52399834e+00 -2.90010197e+00 -1.29654815e+01 21 6.79369692e+00 1.35142269e+01 -5.65170912e+00 22 -5.71675775e+00 -3.77127469e+01 9.66380621e-01 23 1.75108496e+01 1.70327839e+01 2.56721328e+00 24 -3.04054494e+01 -2.01997239e+01 9.67828638e+00 25 4.88844144e+00 -1.38473278e+00 2.52211545e+01 26 1.01071218e+01 7.24767450e+00 -2.11873902e+01 27 2.57629602e+01 -1.99556319e+00 2.24438743e+00 28 -1.21327067e+01 7.30525297e+00 -2.60112471e+00 29 4.80138027e+01 1.02172309e+01 1.31783868e+00 30 5.86583719e+00 -1.41364647e+01 -8.82877388e+00 31 4.50945054e+00 4.67981657e+00 1.59924501e+01 32 -3.20234690e+01 8.79791142e+00 7.20958790e+00 MIXED STRUCTURE (pbc=True)-- Species = Mg O (Configuration in file "config-T-MgO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -297.6347294046359 Forces: 1 2.85330523e+01 2.54166025e+00 -1.57054121e+01 2 1.74451764e+00 -1.84886289e+01 1.72400008e+00 3 6.37052331e+00 -7.58893080e+00 -2.28417541e+00 4 -3.27417641e+01 2.12033440e+01 1.25119738e+01 5 -3.38837786e+01 -1.06222444e+01 -4.54065166e+00 6 1.15588150e+01 -1.21761611e+01 -1.58949122e+00 7 1.18215772e+00 6.35097595e+00 -2.73827423e+01 8 -3.42913873e+01 -1.39398542e+01 1.46436797e+01 9 4.46814710e+01 -3.20895076e+00 -1.66912318e+01 10 -1.32759287e+01 1.82795357e+01 2.31019987e+01 11 -7.28177208e+00 1.34822388e+01 2.19009623e+01 12 3.39329208e+01 2.43175943e+01 6.81700826e+00 13 6.19402815e+01 2.37125687e+00 -6.65342504e+00 14 -6.40483254e+00 1.87820207e+01 -1.62925616e+01 15 -1.75028137e+01 2.78655561e+00 1.28414403e+01 16 -2.78274036e+01 7.15980385e+00 1.43341880e+01 17 1.12980560e+01 -2.13789818e+01 1.17518375e+01 18 -2.43212932e+00 -1.13959825e+01 4.24794895e+00 19 9.72039217e+00 1.08721603e+01 5.21671398e+00 20 -3.25898859e+01 1.08149368e+01 -1.23526756e+01 21 6.95003650e+00 1.19167776e+01 -9.59526989e-01 22 -6.71620041e+00 -3.60644134e+01 -2.56923520e+00 23 -1.61194705e+00 1.11923603e+01 2.08117814e+01 24 -3.80416431e+01 -6.97920767e+00 -1.52187507e+01 25 4.09760776e+01 1.01772044e+01 1.58857909e+01 26 -6.76315584e+00 -7.72031355e+00 -1.96729227e+01 27 8.86272448e+00 -1.04016578e+01 -1.67037379e+01 28 -3.49604235e+01 -1.46301033e+01 6.25638996e+00 29 4.39750888e+01 4.66615922e+00 2.98547246e+00 30 9.84908945e+00 -3.17210109e+01 -1.36149952e+01 31 9.12847245e+00 1.20956514e+01 2.69902413e+00 32 -3.43786110e+01 1.73062050e+01 -5.49867516e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.