!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cai_Ye_AlCu__MO_942551040047_004 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 = 97.2190813432 Forces: 1 -5.58966704e+00 -1.04817941e+01 -1.11343262e+01 2 -5.32504680e+00 6.85589984e+00 -9.96877996e+00 3 6.03048692e+00 -8.00083596e+00 -1.99059784e+00 4 -8.13994485e+00 7.30387795e+00 5.53614888e+00 5 -1.00906108e+00 -1.75314086e+01 -5.55833992e+00 6 1.07237913e+01 6.08857525e+00 -1.16281403e+01 7 1.05321703e+01 -3.21462558e+01 -2.31956564e+01 8 -1.71689076e+01 -1.27533518e+01 -1.57791151e+00 9 -9.52333758e+00 -1.52957497e+01 -2.43264305e+01 10 -2.31346495e+00 2.15247197e+01 -2.33986341e+01 11 -8.78004657e+00 -1.62155603e+01 8.34011218e+00 12 -1.61971825e+01 1.91435734e+01 1.41080085e+01 13 -6.79467205e+00 -1.48719950e+01 -4.57595206e+01 14 1.02438718e+01 1.25352882e+01 -9.52865001e+00 15 4.04217017e+01 -1.15639583e+01 5.03939522e+00 16 4.04599078e+00 3.48987182e+01 1.34699889e+01 17 -2.22767232e+01 -1.51686582e+01 -6.72969523e+00 18 1.54152458e+01 1.97330032e+01 -1.84414168e+01 19 7.13791933e+00 -2.48314374e+01 1.55327535e+01 20 -1.76405505e+01 8.37350213e+00 1.99151487e+01 21 -1.40182501e+01 -1.27682675e+01 7.22232650e+00 22 2.38069932e+01 2.32661934e+01 2.36032223e+01 23 5.97254819e+00 -2.88166027e+00 8.13735539e+00 24 6.47648894e+00 5.66468460e+00 9.62778656e+00 25 -1.70277784e+01 -5.00082679e+00 -5.59052740e+00 26 -6.52988576e+00 2.42940034e+01 -1.05500840e+01 27 1.36136226e+01 -3.29874103e+01 1.79907446e+01 28 -2.98697298e+01 2.66836963e+01 9.07868630e+00 29 -8.17315653e+00 -1.24755271e+01 1.07844385e+01 30 1.31658412e+01 1.92769661e+01 9.59874027e+00 31 1.83934102e+01 -7.90597193e+00 1.29347249e+01 32 1.03973230e+01 1.72379674e+01 1.84591296e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 236.418383888 Forces: 1 3.31390082e+01 -1.82915378e+01 7.14575977e+00 2 -2.89514973e+01 9.02150457e+00 3.04344269e+01 3 4.38323661e+00 8.14842709e+00 4.86551512e-01 4 1.50980231e+01 1.46258166e+01 -2.14512488e+00 5 4.07588242e+00 -5.25358388e+00 7.79685957e-01 6 -3.09441906e+01 3.82911038e+01 9.63577187e+00 7 -3.22460118e+00 -2.69223140e+01 -2.34172572e+01 8 -1.77583016e+01 -1.27603552e+01 -1.42495407e+00 9 -1.82744024e+01 -3.08501024e+01 1.11578927e+01 10 -8.35847940e+00 1.14262142e+01 -1.04108502e+01 11 -8.82706746e+00 -1.62755753e+01 8.58640622e+00 12 1.22010655e+01 5.60817673e+00 2.70989688e+01 13 -5.94366224e+00 -1.77925286e+01 -3.60872730e+01 14 -1.97463279e+01 4.51802020e+00 -1.68353762e+01 15 3.16014914e+01 -1.14736202e+01 5.77812702e+00 16 5.54668532e+00 2.40124379e+01 1.48974395e+01 17 6.39953104e+00 -2.31230605e+01 -7.72878999e+00 18 1.68381435e+01 1.99238657e+01 -1.89349066e+01 19 7.82271361e+00 -7.20231295e+00 1.26528173e+01 20 2.52462384e+00 2.65409155e+01 3.32824271e+00 21 -1.43399509e+01 -1.69574380e+00 8.03370673e+00 22 -4.95929310e+00 3.67496896e+01 2.78106995e+01 23 -1.70153277e+01 -2.55455955e+01 -1.83991033e+01 24 3.09518469e+01 1.03755704e+01 -3.12993530e+01 25 -7.23942303e+00 -8.30352166e+00 -4.77744827e+00 26 -4.72638373e+00 6.80627460e+00 -1.35259631e+01 27 2.70196455e+01 -3.46336696e+01 -9.64641148e+00 28 -2.97191906e+01 2.66764483e+01 -8.44794678e+00 29 -8.12118355e+00 -1.25111060e+01 1.08354570e+01 30 2.91824478e+00 7.99570778e+00 1.13930681e+01 31 1.30191589e+01 -1.01263011e+01 8.67787711e+00 32 1.46099822e+01 1.20407556e+01 4.34785938e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 39.3261824305 Forces: 1 -4.31589218e+00 -1.05857742e+01 -4.04876777e+00 2 1.75233477e+01 -4.23828594e+00 -2.15254477e+01 3 -2.70621280e+01 -2.97082948e+01 -1.57083560e+01 4 -2.20072953e+01 -4.75620035e+00 1.91176616e+01 5 -1.75559946e+00 -1.66336302e+01 -2.74871216e+01 6 8.74903437e+00 -2.49720102e+01 -3.11651408e+01 7 1.28872895e+01 -8.99356149e+00 6.89114553e+00 8 4.90655804e+00 2.96788901e+01 6.43584318e+00 9 -1.44325214e+01 1.37946121e+01 -1.49847192e+01 10 -1.46661288e+01 1.47563306e+01 -1.91989605e+01 11 6.70608408e+00 -6.03033717e+00 7.25257850e+00 12 -9.99104177e+00 8.73224412e+00 2.57937018e+00 13 1.12073289e+00 -1.01891126e+01 -1.62857049e+01 14 6.33450437e+00 1.35524873e+01 -9.07114200e+00 15 5.92501687e+00 1.89942856e+01 2.77273359e+01 16 1.66604698e+01 1.11518915e+01 2.19396632e+01 17 -1.07374500e+01 -4.49346681e+01 -2.86238805e+01 18 9.56328092e+00 1.09852084e+01 6.10576563e+00 19 -1.59058547e+00 -4.17940450e+00 4.32590535e+00 20 -7.85625954e+00 2.94938910e+01 3.86662519e+01 21 2.27505399e+01 -7.22975686e+00 2.48246706e+01 22 1.89069641e+01 -1.30309889e+01 6.58859927e-02 23 7.29683339e-02 -3.87689220e-01 5.28178683e-02 24 -5.58320217e+00 -7.51870399e+00 7.59187661e+00 25 -1.28634079e+01 5.76265388e+00 -6.43334899e+00 26 7.25629077e+00 3.91968941e+00 -7.74487189e+00 27 9.23993767e+00 3.13858920e+00 1.21328472e+01 28 -9.76231218e+00 4.45598589e+00 9.02514655e+00 29 -2.52849495e+01 2.05182192e+00 -4.21144535e+00 30 1.96248688e+01 1.35419015e+01 -1.49189575e+01 31 1.18674227e+01 -3.17151542e+00 1.20356434e+01 32 -1.21865372e+01 1.25494514e+01 1.46374554e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 62.4533166713 Forces: 1 2.99332391e+00 1.17410101e+00 -9.31384931e+00 2 1.67251220e+01 -5.67687743e+00 -1.08685957e+01 3 -2.74822816e+01 -2.06534728e+01 -1.54924227e+01 4 -1.47148571e+01 -5.62831349e+00 2.06804876e+01 5 7.72892715e+00 -1.03436417e+01 -1.40558179e+01 6 -2.77305657e+00 -3.17138815e+01 -2.62897602e+01 7 3.83411738e+00 -4.57905592e+00 1.27602048e+01 8 5.08361456e+00 2.93567123e+01 5.99435432e+00 9 -1.83476469e-01 1.39280212e+01 -1.26471776e+01 10 -1.38158724e+01 4.34122869e+00 -1.65062439e+01 11 6.49665457e+00 -5.92014317e+00 6.96042554e+00 12 -4.22465940e-01 2.07043171e+00 1.68121595e+01 13 -3.84216143e+00 -7.84834567e+00 -2.53315747e+00 14 -4.62794622e+00 1.37473195e+01 -1.04227702e+01 15 -6.59709895e-01 1.96203880e+01 3.17707673e+01 16 1.82323199e+01 4.89666477e+00 2.13228931e+01 17 -5.22753688e+00 -4.09845553e+01 -3.61839317e+01 18 9.18503973e+00 1.06982149e+01 6.20923383e+00 19 -9.37383982e+00 2.10084302e+00 -9.60581036e+00 20 1.13143910e-01 3.32683038e+01 3.50565982e+01 21 2.52930193e+01 -2.41849570e+00 2.27059023e+01 22 1.11285214e+01 -1.12696122e+01 -2.63943640e+00 23 -1.01709019e+01 -9.73467081e-01 4.60890677e+00 24 -5.26994433e+00 -9.81246927e+00 2.18125751e+00 25 -1.01660590e+01 6.86415770e+00 -6.25962203e+00 26 4.77596368e+00 -6.49882561e+00 -6.44754257e+00 27 9.15008509e+00 6.08271246e+00 -1.20699105e+00 28 -8.02053852e+00 -1.08812502e+00 7.96491302e+00 29 -2.48876225e+01 2.36711179e+00 -4.10328180e+00 30 1.80792639e+01 1.29521729e+01 -1.55183646e+01 31 1.41257554e+01 -3.65584779e+00 -4.84861575e+00 32 -1.13066012e+01 5.59674592e+00 9.91528730e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Cu (Configuration in file "config-F-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 73.8954251771 Forces: 1 -7.56024506e+00 -8.56579895e+00 -1.44632361e+00 2 6.03936050e+00 5.15593400e+00 -1.45236865e+01 3 -1.13830748e+01 -3.31091577e+01 -8.39769681e+00 4 -3.75419166e+01 -1.09234289e+01 -2.74885066e+00 5 2.09210548e+00 -5.72942186e+00 -1.80642673e+01 6 3.87297621e+00 -1.76206673e+00 -2.79286149e+00 7 2.88899349e+01 -9.75929751e+00 -2.76755773e+01 8 1.96496076e+01 1.04633761e+01 -1.15181211e+01 9 -1.20276697e+01 8.27325760e+00 -1.63350035e+01 10 2.44249731e+00 5.46342495e+00 -5.59154597e+00 11 1.45749409e+01 2.77865884e+01 -1.91885344e+00 12 -4.84830044e+00 4.77207090e+00 3.78469496e+00 13 -2.02086879e+01 -1.84472271e+01 -1.61637418e+01 14 2.28939570e+01 1.60574484e+01 -1.44062676e+01 15 2.28071419e+01 -2.44431171e+01 -7.10396594e+00 16 -2.13905441e+01 2.35873430e+01 3.98055105e+00 17 -1.94340549e+01 -1.70288619e+01 -2.80972758e+00 18 1.24412429e+01 7.73972977e+00 2.74432622e+01 19 1.39306681e+01 -2.56236693e+01 9.80162450e+00 20 -2.41346179e+01 1.91689670e+01 1.04130543e+01 21 -2.73713961e+01 -2.91967634e+01 9.17129230e+00 22 2.55378065e+01 2.03389185e+01 5.38143627e+00 23 2.01120460e+01 -1.65782200e+01 1.59699395e+01 24 -1.06417070e+01 1.31854803e+01 1.66595275e+01 25 -1.15462332e+01 -5.66171033e+00 -4.26990215e+00 26 5.26408012e+00 1.29039529e+01 -6.63450399e+00 27 -5.06895511e+00 -4.65987701e+00 1.29170790e+01 28 -4.84234773e+00 7.61923316e+00 1.24544499e+01 29 -7.79378823e+00 2.03659940e+00 -4.33354298e+00 30 1.42161973e+01 2.11701869e+01 1.54948905e+01 31 2.07078632e+01 -1.33169924e+01 1.26775002e+01 32 -9.67888725e+00 1.90830991e+01 1.05851376e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Cu (Configuration in file "config-T-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 117.985394518 Forces: 1 -1.95514311e+01 8.20497713e+00 -4.18813382e-01 2 9.85832075e+00 8.88810737e+00 4.42696855e-01 3 -9.87891314e+00 -2.45585639e+01 -6.56189321e+00 4 -3.36755657e+01 -1.26569426e+01 -2.81751401e+00 5 3.26436939e+00 -1.00458532e+00 -1.28746795e+01 6 -1.66626771e+00 -1.34334748e+01 4.25094779e+00 7 2.63665081e+01 4.18170973e+00 -3.14743663e+01 8 1.99542178e+01 1.01137856e+01 -1.18470433e+01 9 3.63173869e+00 8.93696815e+00 -1.40024916e+01 10 1.21350307e+01 -1.14152881e+01 -1.75298113e+00 11 1.42738218e+01 2.81371596e+01 -2.13568274e+00 12 9.18795476e-01 -5.00092272e+00 4.18816920e+00 13 -2.49684443e+01 -2.50426737e+01 5.65180350e-01 14 2.47742078e+01 2.17587595e+01 2.13875030e+00 15 1.18863005e+01 -2.42796831e+01 -5.52342881e+00 16 -2.34427843e+01 4.54674962e+00 -2.88081667e+00 17 -1.17253855e+01 -1.08172022e+01 2.01963212e+00 18 1.22655922e+01 7.85511834e+00 2.73991265e+01 19 1.70816433e+01 -2.10682215e+01 2.53012046e+00 20 -2.67609606e+01 1.98361955e+01 -3.03797616e-01 21 -3.46570877e+01 -2.80968180e+00 1.36997106e+01 22 2.00172776e+01 2.24901100e+01 5.80385993e+00 23 2.37508130e+01 -3.76197574e-01 1.83707957e+01 24 -1.09945842e+01 1.47575149e+01 1.06654944e+01 25 -8.93169015e-01 -9.30225796e+00 -2.55027330e+00 26 3.06185848e+00 1.22526786e+00 -6.16578517e+00 27 -5.46402626e+00 -4.16301499e+00 1.03323704e+01 28 -4.36556233e+00 3.19039661e+00 4.17381595e+00 29 -7.19625924e+00 2.04998427e+00 -4.14992926e+00 30 1.59744020e+01 -3.97141945e-01 1.38127273e+01 31 1.80635043e+01 -1.49148260e+01 -7.44497883e+00 32 -2.20379607e+01 1.50678740e+01 -7.48892293e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24195== Memcheck, a memory error detector ==24195== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24195== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24195== Command: python runner2.py EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 ==24195== ==24195== ==24195== HEAP SUMMARY: ==24195== in use at exit: 4,107,763 bytes in 5,849 blocks ==24195== total heap usage: 56,005 allocs, 50,156 frees, 70,777,741 bytes allocated ==24195== ==24195== LEAK SUMMARY: ==24195== definitely lost: 0 bytes in 0 blocks ==24195== indirectly lost: 0 bytes in 0 blocks ==24195== possibly lost: 172,751 bytes in 105 blocks ==24195== still reachable: 3,935,012 bytes in 5,744 blocks ==24195== suppressed: 0 bytes in 0 blocks ==24195== Rerun with --leak-check=full to see details of leaked memory ==24195== ==24195== For counts of detected and suppressed errors, rerun with: -v ==24195== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2410 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.