Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:00:46) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cu__MO_673777079812_001 Supported species : Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.8837971545 Forces: 1 -1.01572430e+01 -8.39252627e+00 -1.23533743e+01 2 -1.14064096e+00 1.10092107e+01 -1.63083542e+01 3 1.91494785e+00 -1.34148103e+01 1.21952849e+01 4 -1.23406768e+01 8.40067057e+00 3.89910017e+00 5 1.67930151e+01 -1.49058548e+01 -1.18388363e+01 6 3.66104648e+00 -2.86483885e+00 -6.02388011e+00 7 9.50415736e+00 -3.07097309e+01 -2.64873451e+01 8 -1.35587500e+01 6.04948308e+00 7.22717719e-01 9 -1.45000905e+01 -7.66717558e+00 -2.07866994e+01 10 -5.04965762e+00 2.26319123e+01 -1.52209418e+01 11 2.86998046e+00 -7.96849958e+00 1.06527493e+01 12 -8.78373858e+00 1.09139778e+01 5.28051440e+00 13 7.67086602e+00 -1.16900443e+01 -1.81738175e+01 14 4.66142501e+00 4.56911808e+00 -2.46133106e+00 15 1.62120325e+01 2.75731951e+00 1.71598591e+00 16 1.32171213e+01 2.03008994e+01 -8.47787156e-01 17 -1.47186361e+01 -8.79888094e+00 1.99019937e+00 18 7.48637933e+00 1.13481278e+01 -5.40607841e+00 19 1.71569374e+00 -1.42655438e+01 1.15227704e+01 20 -7.47068869e+00 4.05186378e+00 5.37747707e+00 21 -8.94050407e+00 -1.23175783e+01 4.17791168e+00 22 1.87947961e+01 2.13843900e+01 2.03083683e+01 23 6.45072357e+00 -4.22312453e+00 5.05705182e+00 24 -2.72019910e+00 5.05931899e+00 7.34609944e+00 25 -1.44880718e+01 -4.17504997e+00 5.65364929e+00 26 -1.17282441e+01 2.01877166e+01 5.88221622e+00 27 5.66113281e+00 -1.35086167e+01 8.47569749e+00 28 -1.09777088e+01 1.04981566e+01 2.22497867e+00 29 -4.20783042e-01 -1.88479512e+01 5.05196653e+00 30 9.01018893e+00 1.09532030e+01 -3.54759365e+00 31 9.30865262e+00 -7.43144971e+00 9.78355074e+00 32 2.06347400e+00 1.10663075e+01 1.21377495e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 51.2045022839 Forces: 1 4.00986975e+00 -1.13373912e+01 2.23029367e+00 2 -4.76574748e+00 1.05083874e+01 -8.93698599e+00 3 -4.99123451e-01 -1.97012032e+00 1.17239852e+01 4 1.79309760e+00 9.02014449e+00 9.04979067e-02 5 2.73498157e+01 1.31364445e+01 -4.78089852e+00 6 -8.19841109e+00 8.15923820e+00 8.81346958e+00 7 -6.03917639e-02 -2.84819203e+01 -2.80874826e+01 8 -1.25618716e+01 4.82028921e+00 -2.86305773e-02 9 -1.95142980e+01 -1.16011588e+01 8.21310396e+00 10 -2.12558615e+01 -2.48508391e+00 -3.54188053e+00 11 1.89026815e+00 -7.11538791e+00 9.81158351e+00 12 3.39781730e+00 2.64458791e+00 1.42873441e+01 13 9.58820794e+00 -1.54895636e+01 -5.00107289e+00 14 -1.29819636e+01 2.23931277e-01 -7.10350212e+00 15 1.11450962e+01 3.15234531e+00 1.01584726e+00 16 1.54334157e+01 1.20930019e+01 6.56562320e-01 17 4.83534298e+00 -1.43903413e+01 3.70768618e+00 18 6.82200068e+00 1.02867215e+01 -4.12311072e+00 19 1.67707204e+00 -4.77837025e+00 7.15525838e+00 20 1.47316338e+01 1.87492403e+01 -7.90290524e+00 21 -7.56695426e+00 -2.85741581e+00 5.30713119e+00 22 -6.09571817e-01 2.95745021e+01 2.31008317e+01 23 -1.30592050e+01 -1.39567650e+01 -3.66719726e+00 24 -2.68684034e+00 4.34840358e+00 -5.99712752e+00 25 -1.20166206e+01 -3.45923788e+00 5.85357989e+00 26 -1.22580328e+01 1.01672326e+01 5.71873848e+00 27 1.16296416e+01 -1.81434617e+01 -1.54596010e+01 28 -8.06424649e+00 9.48804390e+00 -6.80875863e+00 29 4.97830509e-01 -1.79867861e+01 5.90691774e+00 30 3.30285984e+00 2.13847926e+00 -5.63233540e+00 31 7.60629117e+00 -4.21553489e+00 3.46331816e+00 32 1.03888786e+01 9.75754544e+00 -9.98466030e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25735== Memcheck, a memory error detector ==25735== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25735== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25735== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cu__MO_673777079812_001 ==25735== ==25735== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25735== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25735== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25735== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25735== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25735== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25735== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25735== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25735== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25735== ==25735== HEAP SUMMARY: ==25735== in use at exit: 4,039,975 bytes in 5,778 blocks ==25735== total heap usage: 83,221 allocs, 77,443 frees, 46,396,149 bytes allocated ==25735== ==25735== LEAK SUMMARY: ==25735== definitely lost: 0 bytes in 0 blocks ==25735== indirectly lost: 0 bytes in 0 blocks ==25735== possibly lost: 162,838 bytes in 96 blocks ==25735== still reachable: 3,877,137 bytes in 5,682 blocks ==25735== suppressed: 0 bytes in 0 blocks ==25735== Rerun with --leak-check=full to see details of leaked memory ==25735== ==25735== For counts of detected and suppressed errors, rerun with: -v ==25735== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2382 from 154) ================================================================================ 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. === Verification check vc-memory-leak end (2017-12-16 10:01:10) ===