!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Ar__MO_720819638419_002 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6542.97531244 Forces: 1 -6.74871151e+02 -1.94901415e+03 -2.62498451e+03 2 -5.45300096e+00 3.49778983e+02 -3.33964212e+02 3 1.17318564e+03 -1.04095440e+03 3.94788014e+02 4 -6.28070827e+02 2.80598002e+03 2.03634643e+03 5 1.31368267e+01 -3.90874887e+02 -2.53059450e+02 6 1.05380254e+02 6.63936483e+01 -1.93191211e+02 7 -2.97042635e+02 -2.56988613e+03 -2.64334452e+03 8 -8.88037690e+02 -9.23592529e+02 2.02971906e+02 9 -2.86323802e+01 -1.25884430e+02 -1.70638600e+02 10 -5.54288390e+02 2.69627339e+02 -6.85405872e+02 11 -7.91173069e+02 -8.51247209e+02 -2.14597395e+01 12 -2.19420952e+02 6.15719067e+02 -2.96050830e+02 13 -1.36553930e+03 -6.20015777e+02 -2.68205921e+03 14 3.65200283e+02 3.90930686e+02 -1.55825952e+02 15 2.54585631e+03 4.85009974e+02 1.57945288e+03 16 7.91048276e+02 1.71070077e+03 1.10662879e+03 17 -5.08776951e+02 -2.22993916e+02 2.41685153e+02 18 -2.94469669e+00 9.18896783e+03 -8.67582546e+03 19 2.90966324e+02 -9.18524320e+03 8.72126973e+03 20 -2.19190319e+02 1.26648068e+02 1.53161030e+02 21 -7.28783123e+02 -4.76147158e+02 -4.14326150e+01 22 1.37022080e+03 2.63919880e+03 2.04014618e+03 23 1.15562899e+03 -5.90178139e+02 8.43599370e+02 24 -7.77341489e+02 5.83236499e+02 2.84434432e+02 25 -3.74138389e+02 -6.26614318e+02 5.58173411e+02 26 2.62964313e+01 6.59485099e+02 -4.25791099e+02 27 2.37468518e+03 -3.07025096e+03 5.51188303e+02 28 -3.01481280e+03 2.58280314e+03 5.36408366e+00 29 -1.19273225e+03 -1.18390453e+03 -1.66262931e+03 30 5.77647731e+02 7.06447235e+02 -2.11513232e+02 31 1.38692873e+03 -5.27767995e+02 1.10162802e+03 32 9.50676480e+01 1.17364258e+03 1.25633811e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8144.11114322 Forces: 1 3.82370313e+02 -2.79859757e+03 -2.39026614e+03 2 -5.68857896e+01 3.55319577e+02 -2.37144253e+02 3 1.22691805e+03 -7.51572379e+02 4.82919795e+02 4 -1.84817466e+02 2.86809359e+03 2.08042778e+03 5 1.65805306e+02 1.87043557e+01 -2.89773743e+02 6 -1.14104228e+03 1.10580865e+03 2.17348734e+02 7 -5.96249646e+02 -2.53367382e+03 -2.73024284e+03 8 -8.89291291e+02 -9.23200847e+02 2.03801778e+02 9 -2.40975753e+02 -6.12980715e+02 6.05832836e+02 10 -7.40782744e+02 2.01895957e+01 -5.66767916e+02 11 -7.91003696e+02 -8.51863399e+02 -2.09336355e+01 12 -6.54378792e+01 3.97935683e+02 -2.34402167e+02 13 -1.35416876e+03 -6.73962885e+02 -2.56455110e+03 14 1.01361288e+02 4.69151395e+02 -2.31566550e+02 15 2.43717271e+03 4.31886901e+02 1.57896948e+03 16 7.83626216e+02 1.48960687e+03 1.20874757e+03 17 3.30109089e+02 -8.53957814e+02 3.67608665e+02 18 4.04831570e-01 9.19306778e+03 -8.67602299e+03 19 3.02442575e+02 -8.84036572e+03 8.86288662e+03 20 1.10074414e+03 9.21130308e+02 5.44944250e+01 21 -9.20409370e+02 -1.28177501e+02 -1.10544744e-01 22 5.94468197e+02 3.37369346e+03 2.08960446e+03 23 -9.80749200e+01 -1.50312959e+03 2.16031014e+02 24 -7.72450393e+02 5.94013924e+02 1.38762920e+02 25 -3.15209017e+02 -6.29404613e+02 5.66504791e+02 26 5.62535855e+01 3.22080287e+02 -5.85148459e+02 27 2.66752451e+03 -3.10491407e+03 1.41983557e+02 28 -2.94833010e+03 2.91114066e+03 -4.58260050e+02 29 -1.19326623e+03 -1.18778729e+03 -1.66298119e+03 30 6.59558789e+02 3.31483250e+02 -1.85205051e+02 31 1.33727705e+03 -5.65367409e+02 1.03019356e+03 32 1.62358698e+02 1.15564935e+03 9.87258644e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3099== Memcheck, a memory error detector ==3099== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==3099== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==3099== Command: python runner2.py Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Ar__MO_720819638419_002 ==3099== usage: /disk2/worker/local/libexec/kim-api-v1/kim-api-v1-simulator-model usage: /disk2/worker/local/libexec/kim-api-v1/kim-api-v1-simulator-model ==3099== ==3099== HEAP SUMMARY: ==3099== in use at exit: 4,110,059 bytes in 5,848 blocks ==3099== total heap usage: 145,304 allocs, 139,456 frees, 54,268,859 bytes allocated ==3099== ==3099== LEAK SUMMARY: ==3099== definitely lost: 0 bytes in 0 blocks ==3099== indirectly lost: 0 bytes in 0 blocks ==3099== possibly lost: 172,767 bytes in 105 blocks ==3099== still reachable: 3,937,292 bytes in 5,743 blocks ==3099== suppressed: 0 bytes in 0 blocks ==3099== Rerun with --leak-check=full to see details of leaked memory ==3099== ==3099== For counts of detected and suppressed errors, rerun with: -v ==3099== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2426 from 135) ================================================================================ 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.