!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001 Supported species : As Ga random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = As (Configuration in file "config-F-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.497682664 Forces: 1 -5.94737692e+00 -2.11323467e+01 -2.35731322e+01 2 -8.35915283e+00 7.05591138e+00 -1.81285993e+01 3 6.26041712e+00 -1.74446348e+01 -5.06631874e+00 4 -1.49864012e+01 2.30366752e+01 1.22013212e+01 5 6.86006456e+00 -2.29387753e+01 -8.23364147e+00 6 9.61025724e+00 2.95975690e+00 -1.42658098e+01 7 1.50531216e+01 -4.07139136e+01 -2.75419936e+01 8 -2.88726616e+01 -2.52477119e+01 -2.49665491e+00 9 -2.08260783e+01 -3.48548114e+00 -2.00382267e+01 10 -1.11742102e+01 3.21041737e+01 -2.92822977e+01 11 -1.51640994e+01 -2.08778965e+01 1.72062717e+01 12 -1.39604780e+01 1.56052657e+01 -3.84277070e+00 13 1.36292241e+00 -1.01237313e+01 -5.66430174e+01 14 1.19401919e+01 1.20474174e+01 -8.74895821e+00 15 5.76016337e+01 3.15610645e+00 2.17674347e+00 16 8.45961152e+00 4.23274055e+01 1.48682313e+01 17 -2.23575340e+01 -1.55896772e+01 1.42992779e+00 18 7.40421405e+00 1.45894124e+01 -3.81064255e+00 19 4.20532853e+00 -1.91240598e+01 1.60994634e+01 20 -1.31740312e+01 5.44478408e+00 1.33247785e+01 21 -1.35808569e+01 -1.89026317e+01 1.07578413e+01 22 3.29126610e+01 2.24976949e+01 2.95745671e+01 23 6.67680933e+00 -3.72688081e+00 8.11239281e+00 24 3.94696373e+00 1.65344886e+00 1.23030759e+01 25 -2.25756748e+01 -1.52274864e+01 -1.00484234e+01 26 -6.74264661e+00 3.14890895e+01 -9.79273595e+00 27 1.58930233e+01 -3.66824436e+01 2.81513252e+01 28 -3.44258593e+01 3.28590517e+01 1.40523623e+01 29 -8.55777159e+00 -9.79004710e+00 1.45675561e+01 30 1.68293408e+01 1.82873443e+01 7.03205678e+00 31 2.25092970e+01 -5.80851798e+00 1.59813497e+01 32 1.31789750e+01 2.17026980e+01 2.36739584e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = As (Configuration in file "config-T-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 431.162961035 Forces: 1 3.79752939e+01 -3.74063769e+01 -2.04232053e+00 2 -2.87144452e+01 9.50111594e+00 2.31435536e+01 3 9.16651166e+00 8.10305181e+00 -1.34556741e+00 4 2.61324909e+01 3.68354720e+01 6.08448442e+00 5 1.39125300e+01 -3.32316338e+00 -3.76260131e-02 6 -3.97077104e+01 4.27183520e+01 4.81915220e+00 7 -1.41644981e+01 -3.30912426e+01 -2.76138071e+01 8 -3.30285766e+01 -2.29060583e+01 -6.50742336e-01 9 -3.28307099e+01 -2.51539466e+01 2.18057681e+01 10 -1.83237594e+01 1.68065345e+01 -1.23836382e+01 11 -1.28119538e+01 -2.36302991e+01 2.21166794e+01 12 1.52589332e+01 -2.00465885e+00 -1.47547266e+01 13 1.31716739e+00 -1.60295299e+01 -4.12662730e+01 14 -3.81910762e+00 -3.04041321e-01 -7.70963016e+00 15 4.54581686e+01 1.42420020e+00 3.54052231e+00 16 1.01846777e+01 2.44047081e+01 1.81928575e+01 17 1.34434543e+01 -1.94983014e+01 6.26449228e+00 18 1.22760422e+01 1.75209427e+01 -6.51545907e+00 19 7.43669799e+00 2.61983882e+00 9.80630929e+00 20 1.05073157e+01 2.94465460e+01 -6.15419522e+00 21 -1.71658969e+01 -2.63067902e+00 1.08342684e+01 22 -4.99522472e+00 4.52603920e+01 3.72565401e+01 23 -1.87759975e+01 -2.77098420e+01 -2.09138093e+01 24 2.58157934e+01 1.11471733e+01 -3.09184216e+01 25 -8.66584177e+00 -2.22887976e+01 -1.00427673e+01 26 -3.23448771e+00 8.27915243e+00 -1.51969362e+01 27 3.39337658e+01 -4.36049277e+01 -9.28610749e+00 28 -3.60647308e+01 3.34620711e+01 -5.72688096e+00 29 -1.00172809e+01 -1.26698901e+01 1.31928335e+01 30 -1.41280178e+01 2.02041621e+00 2.14128041e+01 31 1.43839676e+01 -1.13104485e+01 9.76027244e+00 32 1.92454288e+01 1.40122361e+01 4.32837090e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41.0552117701 Forces: 1 -5.85770852e+00 -5.07918440e+00 -4.35813643e+00 2 -5.93544878e+00 -7.57009353e+00 -2.60707969e+01 3 -1.72768591e+00 -1.00706315e+01 2.93359260e+00 4 -1.53532633e+01 -3.18195794e+00 3.94907426e+00 5 3.35840446e+00 -1.11389998e+01 -9.05788312e+00 6 7.39493601e+00 -3.71257976e+00 -8.21694722e+00 7 6.00358581e+00 -3.29174111e+00 4.98656893e-01 8 1.00644779e+01 -5.76271292e+00 8.16815148e+00 9 -6.95529495e+00 3.71646335e+00 -6.91244884e+00 10 -9.14745576e+00 1.68100622e+01 -5.04356195e+00 11 -4.91205580e+00 9.01191986e+00 6.85977620e-01 12 -6.48259123e+00 1.22884709e+01 -1.17034875e+01 13 6.28617507e+00 -2.35363805e+00 -2.03111112e+01 14 6.94933604e+00 3.93685131e+00 -3.74159203e+00 15 9.21079665e+00 5.69791867e+00 6.36246258e+00 16 4.38000587e+00 8.05775993e+00 2.62456240e+00 17 -1.02696536e+01 -2.68422484e+00 -4.49892019e+00 18 -4.99701543e+00 -9.64139710e+00 7.34704319e+00 19 4.29562259e+00 -4.58174307e+00 7.42275278e+00 20 -9.91822273e+00 -1.64211548e+00 6.40929778e+00 21 4.46172642e+00 -5.67324868e+00 1.21933538e+00 22 1.10573260e+01 -5.56336336e+00 -6.55433504e+00 23 2.41005415e+00 -3.69392755e+00 3.17280933e+00 24 1.20723844e+00 -3.63106069e+00 7.89865279e+00 25 -9.85420108e+00 -1.09817141e+01 4.77005733e+00 26 7.98669968e+00 1.46150930e+01 7.12900842e-01 27 1.00248175e+00 6.35895464e+00 9.77184901e+00 28 -1.06491315e+01 2.72197041e+00 1.07971032e+01 29 8.82702029e+00 5.42414551e+00 1.33036531e+01 30 5.89699652e+00 5.22908179e+00 -4.99446080e+00 31 3.95042912e+00 2.88793892e+00 6.76170151e+00 32 -2.68358427e+00 3.49770345e+00 6.65404707e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 248.93247325 Forces: 1 7.42387289e+00 -1.12869999e+01 -7.06772847e+00 2 6.01695146e-01 -1.42239132e+01 -1.33278754e+01 3 -8.91909919e+00 2.95460152e+00 1.41853510e+01 4 -1.02037711e+01 -3.93782965e+00 1.29905900e+01 5 -5.08625702e+00 -5.95442056e+00 -9.29839514e-01 6 -6.07315889e+00 -4.18666493e+00 6.92784484e+00 7 1.23823388e+01 5.24221279e+00 6.42343731e+00 8 1.00315191e+01 -3.85536400e+00 1.11338524e+01 9 -8.02343459e+00 7.73033192e+00 2.37606457e+01 10 -1.08561200e+01 1.74138546e+01 2.53048497e-01 11 -4.02100793e+00 5.10152701e+00 3.86540934e+00 12 2.25756955e+00 6.44377002e+00 -1.64713618e+01 13 1.35632715e+01 -2.46707709e+00 -4.71790106e+00 14 5.90286038e+00 8.29834529e+00 9.86546299e+00 15 2.86855582e+00 6.15551620e+00 9.26547344e+00 16 -3.23122978e+00 -7.76729727e+00 4.68698303e+00 17 -1.30366159e+01 1.63974816e+01 -4.25704514e+00 18 -3.95467962e+00 -9.43191588e+00 6.40742412e+00 19 6.67128055e+00 2.03659296e+01 7.76516232e+00 20 -1.01431922e+00 -7.71398305e+00 -1.07914644e+01 21 6.75418856e+00 5.52712759e+00 -6.84067200e+00 22 5.41620052e+00 -9.03246891e+00 -1.06315714e+01 23 -6.89309982e-01 -8.13519522e+00 -3.63684963e+00 24 -1.08146513e-01 6.10632079e+00 -6.72714625e+00 25 -3.52947247e+00 -1.62308559e+01 -6.50642921e+00 26 1.61762003e+01 -1.73507426e+00 -1.21433739e+01 27 9.50981296e+00 -4.16353420e+00 -1.33836570e+01 28 9.85963580e-01 -4.60537329e-01 1.77700747e+01 29 8.54551990e+00 3.32141403e+00 1.08236183e+01 30 -1.44277626e+01 6.79279278e+00 -1.28790347e+01 31 -1.20314502e+01 2.80528027e-02 -1.10602475e+01 32 -3.88501452e+00 -7.29614723e+00 -4.75218075e+00 MIXED STRUCTURE (pbc=False)-- Species = As Ga (Configuration in file "config-F-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 545.898482273 Forces: 1 -3.06929159e+01 -1.68496402e+01 -1.09235462e+01 2 -3.59499285e+01 2.96640673e+01 -6.85793987e+01 3 -4.33476001e+01 -6.52803438e+01 -1.66670949e+01 4 -5.29890017e+01 -1.12452850e+01 -2.91557079e+01 5 2.79715055e+01 -5.77190856e+01 -6.14669581e+01 6 3.90724226e+01 1.09162687e+01 -2.00952148e+01 7 4.26669939e+01 -7.41339456e+01 -3.04935602e+01 8 -5.00930816e+01 8.23087134e+01 -7.33162439e+01 9 -2.69055965e+01 -1.77309140e+00 -4.79206523e+01 10 -1.34651760e+01 4.08629404e+01 -3.59931887e+01 11 -6.42805232e+00 -4.01468585e+01 2.31716079e+01 12 -5.17443875e+01 5.70467528e+01 -8.87577491e-01 13 2.64334126e+01 -4.41107870e+01 -7.14711017e+01 14 1.77631020e+01 7.94501955e+00 -1.30017101e+01 15 3.94436211e+01 4.83597476e+00 -2.88809545e+00 16 1.53377820e+01 6.40700349e+01 1.35835253e+01 17 -5.34233021e+01 -5.83917515e+01 -5.19601021e+00 18 1.04358150e+01 7.28929411e+00 1.08049166e+01 19 3.37232906e+00 -2.01574403e+01 3.61869201e+01 20 -2.25314855e+01 1.84918171e+01 4.56338526e+01 21 -4.49430028e+01 -1.02180178e+02 6.46975293e+01 22 1.86069405e+02 6.46188843e+01 8.97156756e+01 23 1.14915615e+01 -1.46521383e+01 2.02507587e+01 24 1.46097965e+01 -3.69453255e+01 4.82287696e+01 25 -4.47767771e+01 4.63169542e+00 1.82849232e+01 26 1.40093913e+01 3.86335023e+01 1.04434254e+01 27 -3.51867454e+01 2.93076100e+01 4.46411670e+01 28 -1.49482836e+01 2.27510982e+01 2.33731066e+01 29 2.82504733e+01 1.92823461e+01 -5.60690778e+00 30 1.93038539e+01 1.10678858e+01 1.42859915e+01 31 2.13882432e+01 6.11689246e+00 1.48911349e+01 32 9.80562851e+00 2.37450731e+01 1.54696639e+01 MIXED STRUCTURE (pbc=True)-- Species = As Ga (Configuration in file "config-T-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1200.58979862 Forces: 1 -5.19321259e+01 -1.50165984e+01 3.01721628e+01 2 -1.35929651e+01 7.55215036e+01 -2.06830260e+01 3 -4.58437935e+01 -3.14805927e+01 -1.21174079e+01 4 2.48003650e+01 -3.36018212e+01 -4.97499412e+01 5 1.12983864e+01 -2.04787830e+00 -5.81830836e+01 6 2.18099481e+01 1.16675549e+01 -7.37934667e+00 7 5.94871266e+01 -2.05479980e+01 -6.06081794e+01 8 -4.54700950e+01 9.71530971e+01 -6.19266668e+01 9 -7.90423533e+00 -1.78173643e+01 -2.25908350e+01 10 -1.77207756e+01 1.52523566e+01 -1.96269052e+01 11 1.79091670e+01 -5.60459952e+01 2.19618937e+01 12 -3.66610939e+01 3.14569557e+01 -2.22252480e+01 13 1.40577072e+01 -4.80446161e+01 -3.03517741e+01 14 9.41278457e+00 8.15438296e+00 1.02197547e+00 15 -3.34616861e+01 1.51233259e+01 -2.45528229e+01 16 -2.36808149e+01 -4.44160482e+01 3.05483987e+01 17 -1.64195171e+00 -2.78862356e+01 -1.42898057e+01 18 2.70401096e+01 3.18962268e+01 1.50869577e+01 19 3.46756844e+01 -2.26785567e+01 -2.59807383e+01 20 8.07887491e+00 3.18756907e+01 3.20388123e+01 21 -6.87637065e+01 -8.57070155e+01 7.27584982e+01 22 1.25042902e+02 9.50841897e+01 7.84054043e+01 23 -1.24144173e+01 -4.75053257e+00 9.62592453e+00 24 6.24587812e+00 -2.54850020e+01 2.56112556e+01 25 8.77999106e+00 -1.99264138e+01 7.91432294e+00 26 3.20532572e+01 8.30259820e+00 8.84252259e+00 27 -3.17828621e+01 1.43041302e+01 2.18550156e+01 28 1.92914182e+01 8.41975302e+00 6.03727751e+01 29 2.00775805e+01 1.73444868e+01 -1.76444541e+01 30 -2.70464900e+01 3.48398791e+00 1.68529287e+01 31 -9.85516699e+00 8.87247436e+00 1.59427816e+01 32 -1.22890012e+01 -1.84600458e+01 -1.10139498e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==7568== Memcheck, a memory error detector ==7568== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==7568== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==7568== Command: python runner2.py Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001 ==7568== ==7568== ==7568== HEAP SUMMARY: ==7568== in use at exit: 4,106,673 bytes in 5,853 blocks ==7568== total heap usage: 94,772 allocs, 88,919 frees, 64,997,462 bytes allocated ==7568== ==7568== LEAK SUMMARY: ==7568== definitely lost: 0 bytes in 0 blocks ==7568== indirectly lost: 0 bytes in 0 blocks ==7568== possibly lost: 172,751 bytes in 105 blocks ==7568== still reachable: 3,933,922 bytes in 5,748 blocks ==7568== suppressed: 0 bytes in 0 blocks ==7568== Rerun with --leak-check=full to see details of leaked memory ==7568== ==7568== For counts of detected and suppressed errors, rerun with: -v ==7568== 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.