!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 Supported species : Al Cu 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 = 15.748816418131161 Forces: 1 -3.32162198e+00 -2.71299911e+00 -3.36275239e+00 2 1.54871078e+00 -1.27661096e+00 -6.91169700e+00 3 2.36517560e+00 -6.00636061e+00 5.90554130e-01 4 -6.54962069e+00 2.23909696e+00 -1.91219520e-01 5 -1.06656335e+00 -4.38847326e+00 -3.37430578e+00 6 3.91511320e+00 1.32338260e+00 -3.92406610e+00 7 3.38281505e+00 -3.63218150e+00 -2.44535881e-01 8 -1.00222266e+00 -2.00451391e+00 1.11383601e+00 9 -4.44345839e+00 -3.71816342e-01 -5.60228841e+00 10 5.99656895e-01 6.29311299e+00 -4.91647968e+00 11 -2.64053150e+00 -2.60777698e+00 -4.18958384e-01 12 -5.78210715e+00 4.78440356e+00 1.07239296e+00 13 2.13438353e+00 -1.63800016e+00 -7.32135604e+00 14 4.45056748e+00 3.92477472e+00 -4.84225679e+00 15 6.95308120e+00 -1.92040700e+00 -6.87300582e-01 16 -2.10717281e+00 8.77559503e+00 -6.59957778e-01 17 -5.81740206e+00 -4.53392594e+00 1.98382754e-01 18 1.68181059e+00 5.03823208e-01 -5.29386827e-01 19 2.36383346e+00 -5.91260593e+00 3.58786952e+00 20 -4.53291309e+00 2.10375119e+00 5.28771897e+00 21 -2.22324212e+00 -4.54992053e+00 8.40258756e-01 22 5.67890447e+00 1.04095832e+00 5.70112913e-01 23 2.61351873e+00 -1.90940771e+00 4.18526007e+00 24 9.64955154e-01 -8.50095975e-01 4.75954615e+00 25 -6.20728235e+00 -1.12678907e+00 -7.12281279e-01 26 5.08469833e-01 7.22825916e+00 -1.14052975e+00 27 -1.09940762e+00 -1.37663994e+00 6.09638357e+00 28 -4.54191146e+00 3.00072490e+00 3.47791059e+00 29 3.69220818e-01 -3.17290498e+00 1.97507459e+00 30 5.34550280e+00 5.09108652e+00 1.76371706e+00 31 4.76341076e+00 -9.09565863e-01 4.24297511e+00 32 1.69632688e+00 4.59202662e+00 5.07737902e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15.748816418131161 Forces: 1 -3.32162198e+00 -2.71299911e+00 -3.36275239e+00 2 1.54871078e+00 -1.27661096e+00 -6.91169700e+00 3 2.36517560e+00 -6.00636061e+00 5.90554130e-01 4 -6.54962069e+00 2.23909696e+00 -1.91219520e-01 5 -1.06656335e+00 -4.38847326e+00 -3.37430578e+00 6 3.91511320e+00 1.32338260e+00 -3.92406610e+00 7 3.38281505e+00 -3.63218150e+00 -2.44535881e-01 8 -1.00222266e+00 -2.00451391e+00 1.11383601e+00 9 -4.44345839e+00 -3.71816342e-01 -5.60228841e+00 10 5.99656895e-01 6.29311299e+00 -4.91647968e+00 11 -2.64053150e+00 -2.60777698e+00 -4.18958384e-01 12 -5.78210715e+00 4.78440356e+00 1.07239296e+00 13 2.13438353e+00 -1.63800016e+00 -7.32135604e+00 14 4.45056748e+00 3.92477472e+00 -4.84225679e+00 15 6.95308120e+00 -1.92040700e+00 -6.87300582e-01 16 -2.10717281e+00 8.77559503e+00 -6.59957778e-01 17 -5.81740206e+00 -4.53392594e+00 1.98382754e-01 18 1.68181059e+00 5.03823208e-01 -5.29386827e-01 19 2.36383346e+00 -5.91260593e+00 3.58786952e+00 20 -4.53291309e+00 2.10375119e+00 5.28771897e+00 21 -2.22324212e+00 -4.54992053e+00 8.40258756e-01 22 5.67890447e+00 1.04095832e+00 5.70112913e-01 23 2.61351873e+00 -1.90940771e+00 4.18526007e+00 24 9.64955154e-01 -8.50095975e-01 4.75954615e+00 25 -6.20728235e+00 -1.12678907e+00 -7.12281279e-01 26 5.08469833e-01 7.22825916e+00 -1.14052975e+00 27 -1.09940762e+00 -1.37663994e+00 6.09638357e+00 28 -4.54191146e+00 3.00072490e+00 3.47791059e+00 29 3.69220818e-01 -3.17290498e+00 1.97507459e+00 30 5.34550280e+00 5.09108652e+00 1.76371706e+00 31 4.76341076e+00 -9.09565863e-01 4.24297511e+00 32 1.69632688e+00 4.59202662e+00 5.07737902e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 52.400022958112324 Forces: 1 -2.83370331e+01 -2.62485007e+01 -3.15796775e+01 2 1.51799764e+01 3.39868401e+01 -3.19492604e+01 3 1.57412694e+01 -3.64851966e+01 3.54796534e+01 4 -1.75672978e+01 2.16619067e+01 1.62196634e+01 5 7.40414052e+00 -5.67345761e+00 -8.15298278e+00 6 1.08653084e+01 -6.62941246e+00 -1.30126444e+01 7 1.64032155e+01 -9.72240272e+00 -8.07414120e+00 8 -7.97379241e+00 6.26324956e+00 9.24867908e+00 9 -1.44435436e+01 -1.48232263e+01 -3.22994216e+01 10 -2.89412681e+01 3.30006162e+01 -2.57337176e+01 11 1.13145325e+01 -9.24759711e+00 2.15309421e+01 12 -1.12159898e+01 2.01563646e+01 1.52164005e+01 13 9.53786888e+00 -6.86937007e+01 -5.14669705e+01 14 1.17306700e+01 7.87365809e+00 -9.88108199e+00 15 1.01030383e+01 -1.46299780e+00 4.48410428e+00 16 1.12895189e+01 5.84325286e+01 6.35936368e+01 17 -6.30464828e+00 -9.53855910e+00 7.27247977e+00 18 4.31033332e+00 4.17180838e+00 -3.93956215e+00 19 -3.61894239e+00 -6.75936477e+00 5.79693511e+00 20 -5.79355812e+00 -4.67617363e+00 3.69755863e+00 21 -1.17528587e+01 -1.28798618e+01 -9.35371871e+00 22 2.49931758e+01 6.91070236e+00 -1.42450669e+01 23 1.89293839e+01 -2.05653274e+01 1.54423508e+01 24 -2.67798872e+01 1.78357334e+01 2.20933043e+01 25 -2.04436015e+01 -1.18140147e+01 3.67923586e+00 26 1.90191245e+01 1.71968781e+01 -2.46993575e+01 27 1.28812474e+01 -2.15947264e+01 1.67871908e+01 28 -2.46331500e+01 2.31104429e+01 1.34996273e+01 29 -8.54419501e+00 -3.14579945e+00 -5.15697084e+00 30 6.27467849e+00 1.08741805e+01 1.75219864e+00 31 8.43145425e+00 -7.37143956e-01 8.74059690e+00 32 1.94082954e+00 9.22255366e+00 5.01001658e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 52.400022958112324 Forces: 1 -2.83370331e+01 -2.62485007e+01 -3.15796775e+01 2 1.51799764e+01 3.39868401e+01 -3.19492604e+01 3 1.57412694e+01 -3.64851966e+01 3.54796534e+01 4 -1.75672978e+01 2.16619067e+01 1.62196634e+01 5 7.40414052e+00 -5.67345761e+00 -8.15298278e+00 6 1.08653084e+01 -6.62941246e+00 -1.30126444e+01 7 1.64032155e+01 -9.72240272e+00 -8.07414120e+00 8 -7.97379241e+00 6.26324956e+00 9.24867908e+00 9 -1.44435436e+01 -1.48232263e+01 -3.22994216e+01 10 -2.89412681e+01 3.30006162e+01 -2.57337176e+01 11 1.13145325e+01 -9.24759711e+00 2.15309421e+01 12 -1.12159898e+01 2.01563646e+01 1.52164005e+01 13 9.53786888e+00 -6.86937007e+01 -5.14669705e+01 14 1.17306700e+01 7.87365809e+00 -9.88108199e+00 15 1.01030383e+01 -1.46299780e+00 4.48410428e+00 16 1.12895189e+01 5.84325286e+01 6.35936368e+01 17 -6.30464828e+00 -9.53855910e+00 7.27247977e+00 18 4.31033332e+00 4.17180838e+00 -3.93956215e+00 19 -3.61894239e+00 -6.75936477e+00 5.79693511e+00 20 -5.79355812e+00 -4.67617363e+00 3.69755863e+00 21 -1.17528587e+01 -1.28798618e+01 -9.35371871e+00 22 2.49931758e+01 6.91070236e+00 -1.42450669e+01 23 1.89293839e+01 -2.05653274e+01 1.54423508e+01 24 -2.67798872e+01 1.78357334e+01 2.20933043e+01 25 -2.04436015e+01 -1.18140147e+01 3.67923586e+00 26 1.90191245e+01 1.71968781e+01 -2.46993575e+01 27 1.28812474e+01 -2.15947264e+01 1.67871908e+01 28 -2.46331500e+01 2.31104429e+01 1.34996273e+01 29 -8.54419501e+00 -3.14579945e+00 -5.15697084e+00 30 6.27467849e+00 1.08741805e+01 1.75219864e+00 31 8.43145425e+00 -7.37143956e-01 8.74059690e+00 32 1.94082954e+00 9.22255366e+00 5.01001658e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Cu (Configuration in file "config-F-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.70444950631054 Forces: 1 -4.46275679e+00 -1.14201174e+00 -2.87390706e+00 2 -1.84713649e+00 1.04620719e+00 -5.62852046e+00 3 7.15119780e-02 -6.96264421e+00 2.41355282e+00 4 -6.67775133e+00 -1.34555049e+00 1.69598076e+00 5 7.19561220e+00 -7.83240901e+00 -1.00292907e+01 6 2.31578025e+00 -6.64020015e-01 -4.49774570e+00 7 2.40552295e+00 -6.07280354e+00 1.76218127e-01 8 -6.98167783e+00 -5.17498990e+00 -1.94901995e+01 9 -9.93900051e+00 -9.88722490e-01 -1.45380283e+01 10 -7.48377889e-01 5.76482338e+00 -3.81678041e+00 11 9.54279571e+00 -2.42909929e+00 1.14386044e+01 12 -5.48467638e+00 8.56130482e+00 1.76703600e+00 13 -8.82805023e-02 6.32167202e-01 -5.30192990e+00 14 1.39846218e+00 9.05409457e-01 -4.17953277e-01 15 5.15214804e+00 3.66877344e+00 1.26536384e+00 16 3.25000631e+00 3.63512803e+00 1.93834254e+00 17 -7.06068020e+00 -6.01760163e+00 9.82878419e-01 18 -1.29098321e+01 8.25731379e+00 -7.59521882e+00 19 5.98383828e+00 -1.12746308e+01 9.36951192e+00 20 -1.18195811e+01 1.55288512e+00 2.73052858e+00 21 1.06018617e+01 -1.25897821e+01 6.22498387e-01 22 4.21072536e+01 -3.14767523e+01 7.85420768e+00 23 3.84909172e+00 -1.70515906e+00 2.27546525e+00 24 9.51517584e-01 3.17013701e+00 4.76577430e+00 25 -5.62186897e+00 9.65677313e-01 -3.22840399e+00 26 -2.01435486e+00 4.71684309e+00 -5.25887821e+00 27 2.01157507e+01 -1.20682930e+01 4.48265211e+00 28 -1.62908096e+01 1.82321000e+01 9.09957464e+00 29 -3.25567362e+01 4.10055337e+01 9.48336690e+00 30 9.67275827e+00 5.39834008e+00 -1.10528312e+01 31 1.00936831e+01 -6.37875135e+00 9.65989206e+00 32 -1.02040737e+01 6.61057733e+00 1.17082387e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Cu (Configuration in file "config-T-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 39.07523635867352 Forces: 1 -8.63722593e+00 -4.08178084e+00 1.19140845e+01 2 -2.52908168e+00 9.41549322e-01 -1.07166367e+00 3 1.59405169e-02 -4.25131233e-01 3.86531933e+00 4 5.25880059e-01 -2.04368624e+00 2.92034626e+00 5 1.20874204e+01 -7.21302015e+00 -6.16133432e+00 6 -8.23961750e-01 -9.72401969e-01 -1.22234753e+00 7 -3.10699597e+00 -6.19222238e+00 -1.71574213e+00 8 -6.96729028e+00 -5.08610714e+00 -1.96341714e+01 9 -8.25625974e+00 -1.68337965e+00 -9.23969790e+00 10 -1.26530141e+00 1.78275313e+00 -4.34835271e+00 11 1.20092898e+01 -2.31610609e+00 1.16771585e+01 12 -1.94634916e+00 7.75261834e+00 1.35077560e+00 13 -1.71410529e-01 2.01020696e+00 -3.37206709e+00 14 -9.91039518e-01 -7.26130186e-01 4.98083063e-01 15 -3.91739782e+00 3.91025172e+00 8.29499532e-01 16 5.01978043e+00 -1.10620598e+00 2.25623544e+00 17 -2.35314543e+00 -4.65036457e+00 1.45056992e+00 18 -1.26815758e+01 9.02058768e+00 -6.49278608e+00 19 7.00842836e+00 -8.37377217e+00 -2.99070974e+00 20 -9.48375358e+00 6.10860293e+00 -6.59411684e+00 21 1.26656552e+01 -6.52623891e+00 2.31605800e+00 22 4.07599891e+01 -3.25068419e+01 8.44523301e+00 23 9.00657733e-01 -4.38277441e+00 1.16070497e+00 24 1.88084706e+00 2.66546252e+00 7.19717444e-01 25 -2.37121800e+00 1.13557370e+00 -2.01872530e+00 26 -3.74787821e+00 -3.27120053e+00 -8.83752739e+00 27 2.27242779e+01 -1.14131945e+01 3.09262863e+00 28 -1.11333452e+01 2.41361716e+01 5.62722886e+00 29 -3.30124403e+01 4.13543367e+01 9.71402930e+00 30 7.30786228e+00 5.16797909e+00 -1.11316083e+01 31 2.39753782e+00 -9.81935358e+00 7.89840603e+00 32 -1.19078965e+01 6.80381874e+00 9.09477204e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.