!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mendelev_NiZr__MO_149104665840_004 Supported species : Ni Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13.5448952085 Forces: 1 -2.32990092e+01 -1.41426996e+01 -3.81168185e+01 2 -1.47754581e+01 2.11278158e+01 -4.10653205e+00 3 5.19683809e+01 -1.44370621e+01 1.28204208e+01 4 -1.61575963e+01 2.96273369e+01 1.02879503e+01 5 1.38673614e+01 -2.12995374e+01 5.58255789e-01 6 5.31658901e+00 9.64115595e+00 -1.48323858e+01 7 4.62686149e+00 -6.09073814e+01 -5.07687019e+01 8 -2.33378802e+01 -1.18324015e+01 -8.71581187e+00 9 -1.33228801e+00 -1.16900980e+01 -1.46817619e+01 10 -1.88752965e+01 1.43521134e+01 -3.00686519e+01 11 -1.14609347e+01 -2.13003189e+01 1.53091204e+00 12 -4.34776168e+00 1.94345258e+01 5.94838675e+00 13 -2.44329373e+01 -2.87606030e+01 -7.24079286e+01 14 6.46567729e+00 1.23631770e+01 -9.50668085e+00 15 6.19553009e+01 -3.31599906e+01 1.13151420e+01 16 6.50168811e+00 5.32467621e+01 3.53393846e+01 17 -1.63138620e+01 -5.23875404e+00 1.56577503e+01 18 -1.37608812e+01 2.11819710e+01 -3.71403524e+01 19 1.01711898e+01 -3.79372940e+01 1.10254869e+01 20 -1.68787424e+01 1.47583222e+01 7.12900946e+00 21 -2.67528298e+01 -1.17918844e+01 8.54280507e+00 22 2.69797506e+01 4.64806404e+01 4.26009757e+01 23 9.99923052e+00 -2.13596306e-01 1.50824380e+01 24 2.08340167e+01 6.87894029e+00 2.21440098e+01 25 -8.68880361e+00 -1.50695711e+01 5.86933102e+00 26 -8.75801575e+00 2.35020877e+01 -2.29389196e+01 27 2.38789921e+01 -6.17733975e+01 2.40045447e+01 28 -5.05512577e+01 4.55699239e+01 3.17428738e-01 29 -1.49588277e+01 -8.62040251e+00 1.46453754e+01 30 1.01170476e+01 3.04276610e+01 2.62796323e+01 31 2.52669524e+01 -1.08368848e+01 1.25198189e+01 32 1.67333433e+01 2.04194434e+01 1.96654869e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 68.669304813 Forces: 1 9.71959817e+00 -5.48126302e+01 -1.04172542e+01 2 -4.20497438e+01 2.20818637e+01 4.23190769e+01 3 5.33690545e+01 -1.10197249e+01 1.36144727e+01 4 1.24323110e+01 3.94926151e+01 6.40687482e+00 5 2.39287687e+01 -1.18994440e+01 4.01955481e+00 6 -4.34498775e+01 4.34602319e+01 -6.50587472e+00 7 -6.51047312e+00 -5.89923420e+01 -5.57604414e+01 8 -2.39165268e+01 -1.27098966e+01 -8.87939171e+00 9 -8.95437069e+00 -2.45936871e+01 3.56155674e+00 10 -3.22955395e+01 4.66690979e+00 -2.01184565e+01 11 -1.24723939e+01 -2.20534862e+01 9.36814066e-01 12 2.60905998e+01 1.28421700e+01 1.78609833e+01 13 -2.36865853e+01 -3.13279356e+01 -7.15015765e+01 14 -2.36978874e+01 1.87137822e+01 -2.87410072e+01 15 5.93933078e+01 -3.46682944e+01 1.15269826e+01 16 5.73121197e+00 5.37466478e+01 3.55832115e+01 17 1.62086546e+01 -2.25089128e+01 2.12625708e+01 18 -1.40945308e+01 2.11257010e+01 -3.69195332e+01 19 1.08084505e+01 -1.90555905e+01 1.83909344e+01 20 1.25201998e+01 4.89603689e+01 -2.08337081e+01 21 -2.72039811e+01 -8.51299495e+00 1.02066681e+01 22 -3.79882355e+00 6.80883255e+01 6.01726699e+01 23 -1.81009399e+01 -2.71867700e+01 -1.14518214e+01 24 5.12241754e+01 1.19210231e+01 -2.55943246e+01 25 -6.36937593e+00 -1.70110718e+01 6.99009566e+00 26 -6.33013883e+00 1.14307868e+01 -3.22707401e+01 27 3.67705979e+01 -6.30904227e+01 8.24430961e+00 28 -5.54657550e+01 4.35566919e+01 -4.77109622e+00 29 -1.48404245e+01 -9.19071692e+00 1.60527322e+01 30 -2.33448486e+00 2.18087178e+01 3.36450611e+01 31 2.47465490e+01 -1.20622958e+01 1.23099856e+01 32 2.26283732e+01 1.88003812e+01 1.06606712e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 528.429166295 Forces: 1 -3.56265954e+01 -2.21963074e+01 -3.23691661e+01 2 -4.89831442e+01 2.75428311e+01 -5.95910346e+01 3 8.72248359e+00 -6.91919212e+01 -3.03291084e+00 4 -9.24789054e+01 1.71331406e+01 -8.30514601e+01 5 3.70931159e+01 -7.87229681e+01 -5.02208281e+01 6 4.77496718e+01 6.64369923e+00 -4.19866118e+01 7 3.68149313e+01 -3.62739172e+01 8.26492531e+00 8 3.85491041e+01 -3.61165146e+01 3.78188988e+01 9 -5.31353995e+01 -1.04253784e+01 -6.42470820e+01 10 3.29663184e+01 4.16268499e+01 -6.14206395e+01 11 2.68098147e+01 2.47863617e+01 -2.03777753e+01 12 -6.62509825e+01 5.18209955e+01 4.14715511e+01 13 9.74994605e+00 6.93395406e+01 -8.43790639e+01 14 1.88529255e+01 1.34969641e+01 -2.20757457e+01 15 5.34088315e+01 1.83927981e+01 -3.02857628e+01 16 2.78012285e+01 4.15967324e+01 -2.38318593e+01 17 -4.43624084e+01 -1.26464668e+02 5.68175543e+01 18 6.04350962e+01 -3.75157122e+01 2.42891683e+01 19 5.47955772e+00 -2.53913885e+01 2.57796596e+01 20 -6.75421299e+01 -7.89708949e+00 7.71368836e+01 21 2.33906111e+01 -4.84528372e+01 1.94221607e+01 22 7.90465508e+01 -7.40586800e+01 -3.98779617e+01 23 1.23391112e+01 -2.39012811e+01 1.29450315e+01 24 -1.89458613e+01 -5.78502109e+01 9.26160485e+01 25 -9.57967968e+01 6.86685963e+01 1.91768916e+01 26 -3.99556730e+01 5.66881269e+01 1.90288187e+01 27 -2.28565534e+01 3.04576964e+01 8.55038966e+01 28 -1.28854376e+01 1.69478411e+01 1.42821427e+01 29 -1.63034904e+01 4.71247289e+01 -3.57971194e+01 30 3.20990477e+01 6.67852424e+01 -1.64508745e+01 31 5.57568559e+01 2.07622002e+01 9.34191672e+01 32 8.05817581e+00 3.46445287e+01 4.10230971e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2740.27145607 Forces: 1 -1.03037894e+02 2.26129419e+01 5.86787233e+01 2 -3.79233497e+01 8.00811427e+01 2.60909020e+00 3 3.39168452e+01 3.15469416e+00 3.99825219e+01 4 -6.18937685e+01 6.49995222e+00 -1.13703878e+02 5 8.27307696e+01 -5.39447700e+01 2.75716770e+01 6 1.73839425e+01 2.26793534e+01 6.38949871e+01 7 2.24025122e+01 9.89110355e-01 4.68128759e+01 8 2.51117130e+01 -2.14588505e+01 6.24413945e+01 9 -2.01280922e+01 2.48825401e+00 -4.90417647e+01 10 5.69998161e+01 -1.10972208e+02 -1.92383198e+01 11 7.20641275e+01 2.82839215e+01 -1.62324169e+01 12 -6.02432049e+01 2.82931681e+01 5.34129406e+01 13 1.66150275e+01 9.05957423e+01 -3.54392601e+01 14 -5.99490684e+00 -5.41172497e+01 4.84667185e+00 15 -5.96906166e+01 4.46891038e+01 -5.28622014e+01 16 3.67068955e+01 -3.19773960e+01 -2.21857902e+01 17 -3.24596528e+01 -1.53463958e+02 3.73346358e+01 18 1.14306356e+02 -2.59443814e+01 -5.02359957e+00 19 3.42774986e+01 -1.51639550e+01 -1.19621411e+02 20 4.49139203e+01 -8.96809217e+00 9.42049047e+01 21 4.91636869e+01 1.06568291e+01 8.89371504e+00 22 -7.06409865e+01 -8.09399013e+01 -9.87561140e+01 23 -4.80465251e+01 -2.04932922e+01 -2.31331170e+01 24 -5.10575942e+01 -3.84157318e+01 1.97682970e+01 25 4.74190880e+00 9.94234569e+01 -2.31074430e-01 26 -2.83697881e+01 -7.04636694e+00 2.07730949e+01 27 -5.54945600e+00 4.75904747e+01 6.14864984e+01 28 1.43176477e+02 -2.06950772e+00 8.37816152e+01 29 -5.00704146e+01 6.35566225e+01 -7.19371449e+01 30 -1.21370819e+02 6.83385924e+01 -1.61479654e+02 31 -3.16157016e+01 4.45350398e+01 1.04683623e+02 32 3.35812744e+01 -3.94927390e+01 -2.29151931e+00 MIXED STRUCTURE (pbc=False)-- Species = Ni Zr (Configuration in file "config-F-NiZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 236.300522627 Forces: 1 -2.05954138e+01 -1.98396511e+01 -2.82801871e+01 2 5.46835407e+00 1.34035011e+01 -5.21779444e+01 3 -3.94630004e-01 -5.75203685e+01 2.04372967e+01 4 -5.39880515e+01 1.09129532e+01 -3.40234539e+01 5 -3.44773889e+01 -3.99151204e+01 -2.27670960e+01 6 4.63630241e+01 3.70429887e+01 -2.00940821e+01 7 6.77292493e+01 -6.99500019e+01 -4.93712424e+00 8 -2.53098887e+01 1.29581083e+01 -4.79174017e+01 9 -2.25481805e+01 5.09825417e+00 -1.75970251e+01 10 3.65929431e+00 1.18103866e+01 -9.04951440e+00 11 -5.59295686e+01 -5.66212486e+01 -7.92371668e+01 12 -1.96650977e+01 1.71574183e+01 -1.51693279e+01 13 -1.93092895e+01 -2.64723018e+01 -1.75051870e+01 14 2.48636117e+01 3.61328203e+01 -4.15165105e+00 15 3.48948510e+01 9.57933015e+00 -2.40163926e+01 16 6.28128601e+01 8.39043197e+01 -5.02988867e+01 17 -1.76820632e+01 -2.98525234e+01 7.33289680e+00 18 2.14868637e+01 -1.50063703e+00 5.56111969e+01 19 -6.36622060e-01 -4.34066410e+00 3.86269219e+00 20 -7.35971820e+00 -2.04463048e+00 8.83286498e+00 21 -2.19864651e+01 -5.89676165e+01 2.02354308e+01 22 8.47377631e+01 -8.10816731e+01 -2.10211120e+01 23 1.08020805e+01 -9.88418131e+00 1.32016135e+01 24 -1.47368984e+01 -2.31827475e+01 3.87967074e+01 25 -5.27051459e+01 -2.53523817e+01 3.27148402e+00 26 -2.82566790e+01 9.26196108e+01 5.28210719e+01 27 -2.95971803e+01 -1.07953856e+01 4.40377148e+01 28 -2.15930395e+01 3.01552779e+01 3.01535494e+01 29 5.67482120e-01 4.62417330e+00 1.93115248e+01 30 4.42749845e+01 5.16729148e+01 -1.45861336e+01 31 4.80411904e+01 4.03764709e+01 1.01627315e+02 32 -8.93028806e+00 5.98726050e+01 4.32963269e+01 MIXED STRUCTURE (pbc=True)-- Species = Ni Zr (Configuration in file "config-T-NiZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2024.97071087 Forces: 1 -5.92499589e+00 -5.41960372e+01 -2.45976575e+01 2 -3.66998672e+00 2.75755796e+01 1.48855393e+01 3 5.59746473e+01 -3.42242673e+01 5.47205341e+01 4 -1.23312261e+01 1.83598220e+01 -5.67472360e+01 5 -7.49134388e+01 -7.74266067e+01 6.20153100e+01 6 3.89674935e+01 5.56747522e+01 -6.21941891e-01 7 -4.16994890e+00 -9.73276000e+01 3.69809913e+01 8 -8.00661302e+01 -1.57134751e+00 -7.35500561e+00 9 -6.98538661e+00 3.24098215e+01 1.57343049e+01 10 2.05322103e+00 -2.75687365e+00 -6.95748792e-01 11 -2.84214764e+01 -5.65936359e+01 -6.41125152e+01 12 -1.42117445e+01 2.90092833e+01 -1.08091613e+02 13 -3.70013210e+01 5.96107871e+00 8.95603603e+01 14 7.97388376e+01 5.74010953e+01 8.30152229e+01 15 -1.76488354e+01 -7.81322091e-01 -1.21659548e+02 16 4.67184646e+01 7.62259715e+01 -2.55317568e+01 17 6.13034725e+00 2.13849803e+01 1.36154102e+01 18 8.37256500e+01 2.39174848e+00 5.65239898e+01 19 1.55004418e+01 4.35670986e+00 -2.88353747e+01 20 3.44948898e+01 -2.16356777e+01 1.49596704e+01 21 -6.27001426e+01 -5.14390219e+01 -3.35192679e+01 22 2.41700003e+01 -9.57479560e+01 -5.16630269e+01 23 4.45083186e+01 -6.44689911e+00 -3.34345166e-01 24 -5.01573392e+01 -6.45509927e+01 -4.13313766e+01 25 1.12592060e+02 -2.43233733e+01 3.37131527e+01 26 2.57985655e+01 6.47813265e+01 6.12311610e+01 27 -2.06580986e+01 2.96973622e+01 -3.09377689e+01 28 6.70479221e+01 -7.56120852e+00 9.14952116e+01 29 -6.55368654e+01 -2.41621193e+01 -1.22931039e+01 30 -9.89742111e+01 6.69936872e+01 -5.00445943e+01 31 2.96511136e+01 7.65297989e+01 7.95813042e+01 32 -8.37008255e+01 5.19919212e+01 -4.96602818e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==31979== Memcheck, a memory error detector ==31979== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==31979== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==31979== Command: python runner2.py EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004 ==31979== ==31979== ==31979== HEAP SUMMARY: ==31979== in use at exit: 4,106,035 bytes in 5,845 blocks ==31979== total heap usage: 66,428 allocs, 60,583 frees, 93,447,001 bytes allocated ==31979== ==31979== LEAK SUMMARY: ==31979== definitely lost: 0 bytes in 0 blocks ==31979== indirectly lost: 0 bytes in 0 blocks ==31979== possibly lost: 172,751 bytes in 105 blocks ==31979== still reachable: 3,933,284 bytes in 5,740 blocks ==31979== suppressed: 0 bytes in 0 blocks ==31979== Rerun with --leak-check=full to see details of leaked memory ==31979== ==31979== For counts of detected and suppressed errors, rerun with: -v ==31979== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2421 from 127) ================================================================================ 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.