!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MSMEAM_Gibson_Ti__MO_309653492217_000 Supported species : Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = -48.3755174558 Forces: 1 -4.69319373e+00 -5.35526342e+00 -1.00104568e+01 2 -4.31973887e+00 8.42293370e-01 -1.16039836e+01 3 -2.51487510e-01 -4.68739989e+00 7.17483804e+00 4 -6.28668786e+00 3.20770354e+00 3.94424416e+00 5 3.00342709e+00 -5.53829145e+00 -3.94913991e+00 6 3.79741085e+00 -1.04212577e+00 -4.89704482e+00 7 6.73155842e+00 -3.43308652e+00 -1.00696409e+00 8 -4.38966944e+00 1.93994398e-01 1.38164116e+00 9 -2.65606006e+00 -1.16128686e+00 -7.48432607e+00 10 8.23764368e-01 1.12101611e+01 -1.01880657e+01 11 -6.03309187e+00 -6.41557365e+00 4.47685907e+00 12 -2.37955900e+00 5.58116858e+00 1.84541891e+00 13 3.94538249e+00 6.01868480e-01 -9.64669571e+00 14 4.24336693e-01 1.69307243e+00 -1.56053915e+00 15 8.14157345e+00 8.61374182e-01 -1.04099432e+00 16 1.38761087e+00 1.10067075e+01 -7.53467661e+00 17 -9.88913377e+00 -5.29255509e+00 -8.42737155e-01 18 1.06473963e+00 7.42319804e-01 -3.74527032e+00 19 3.79149975e+00 -1.21437863e+01 6.76126543e+00 20 -4.78454254e+00 5.08862213e+00 3.74475278e+00 21 7.31184587e-01 -6.43221741e+00 1.41729663e+00 22 1.00936937e+01 -7.17950034e-01 6.05160145e+00 23 7.08195123e-01 1.69549168e-01 1.78099730e+00 24 3.20720912e+00 1.73355006e+00 6.01438671e+00 25 -5.06227715e+00 -1.12549871e+00 1.76064943e-01 26 -1.57828818e+00 5.30217242e+00 -3.57102865e-01 27 9.48243779e-01 -5.31735099e+00 5.48795455e+00 28 -4.91925626e+00 7.87589552e+00 3.25743913e+00 29 4.20177453e-02 -2.99866460e+00 9.81726005e+00 30 3.16202649e+00 6.57252618e+00 -1.66091898e+00 31 5.20323260e+00 -4.17000350e+00 5.77341494e+00 32 3.58790235e-02 3.14808251e+00 6.42348060e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 40.1931912832 Forces: 1 -1.53011050e+00 -3.90027791e+00 -9.30047832e-01 2 3.22086947e+00 4.45059915e-01 -5.06015878e-01 3 -7.97525016e-01 -1.39192021e+00 4.30908158e+00 4 -1.89955480e-01 6.43362954e+00 1.14391733e+00 5 -5.18043986e-01 2.98332066e+00 -4.74998647e+00 6 -4.08858457e+00 2.45915058e+00 -1.40301355e+00 7 -4.07236637e+00 2.72760404e+00 3.24329067e+00 8 -3.73842437e+00 7.77692591e-01 2.49909643e+00 9 3.80249582e+00 6.88117129e+00 2.88247466e+00 10 2.49488879e+00 6.24160067e+00 3.06701602e+00 11 -5.24266430e+00 -7.80926873e+00 5.16471878e+00 12 1.90132528e+00 -5.23629032e+00 -2.41073656e+00 13 5.43528884e+00 -2.12837149e+00 -1.82247620e+00 14 -3.73698476e+00 1.73403979e+00 -4.31550048e-01 15 1.41657234e+00 1.72855236e+00 -9.75768515e-01 16 3.20905101e+00 1.41300390e+01 -5.02282657e-01 17 -6.68648627e+00 1.40786351e+00 -4.19235008e+00 18 2.65499767e+00 2.39696458e-01 -6.12589492e+00 19 5.22372112e+00 -1.42464216e+00 -5.65200329e+00 20 4.39113097e+00 4.23020450e+00 3.96408070e+00 21 3.63010192e+00 -2.92112091e+00 -8.89666572e+00 22 5.42085521e+00 1.68995261e+00 1.84972593e+00 23 -1.49965677e-01 -1.98637163e+00 -8.02141742e-01 24 -2.74082200e+00 4.43119026e+00 3.13917296e+00 25 4.08074332e-01 2.27931211e+00 -4.20739410e-01 26 -2.25704698e+00 -1.16897540e+01 3.79219418e+00 27 -1.41767077e+00 -1.03757138e+01 -3.16084676e+00 28 -4.79692226e+00 8.18562754e-01 -9.24254475e-01 29 -1.96333291e+00 -6.33054724e+00 6.82580180e+00 30 4.34674333e+00 -2.93242571e+00 6.16062223e-01 31 -9.12938989e-01 -1.59431551e-01 -1.86369894e+00 32 -2.71626575e+00 -3.35250076e+00 3.27384665e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27128== Memcheck, a memory error detector ==27128== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27128== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27128== Command: python runner2.py MSMEAM_Gibson_Ti__MO_309653492217_000 ==27128== ==27128== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27128== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27128== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27128== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27128== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27128== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27128== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27128== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27128== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27128== ==27128== HEAP SUMMARY: ==27128== in use at exit: 4,039,975 bytes in 5,778 blocks ==27128== total heap usage: 102,079 allocs, 96,301 frees, 52,065,417 bytes allocated ==27128== ==27128== LEAK SUMMARY: ==27128== definitely lost: 0 bytes in 0 blocks ==27128== indirectly lost: 0 bytes in 0 blocks ==27128== possibly lost: 162,838 bytes in 96 blocks ==27128== still reachable: 3,877,137 bytes in 5,682 blocks ==27128== suppressed: 0 bytes in 0 blocks ==27128== Rerun with --leak-check=full to see details of leaked memory ==27128== ==27128== For counts of detected and suppressed errors, rerun with: -v ==27128== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2382 from 156) ================================================================================ 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.