!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HighCutoff_Fe__MO_147603128437_001 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 98.6967790016 Forces: 1 -1.25263094e+01 -1.04471929e+01 -1.53414090e+01 2 -1.58613630e+00 1.39598294e+01 -2.01994558e+01 3 2.28977352e+00 -1.65190223e+01 1.53772665e+01 4 -1.51093968e+01 1.05074523e+01 4.91920256e+00 5 2.12116664e+01 -1.86159188e+01 -1.47417431e+01 6 4.38508484e+00 -3.53328253e+00 -7.27994883e+00 7 1.17159727e+01 -3.89812045e+01 -3.38053223e+01 8 -1.71677643e+01 7.67928914e+00 8.13149998e-01 9 -1.80967131e+01 -9.70014243e+00 -2.59693913e+01 10 -6.43992118e+00 2.82700510e+01 -1.89813621e+01 11 3.73404216e+00 -9.91528162e+00 1.34673179e+01 12 -1.07464869e+01 1.35246564e+01 6.67206033e+00 13 9.66322764e+00 -1.47317999e+01 -2.25052073e+01 14 5.62325124e+00 5.55321504e+00 -2.96879341e+00 15 2.01099185e+01 3.48591902e+00 2.14961344e+00 16 1.67471031e+01 2.52535539e+01 -1.20498015e+00 17 -1.82820539e+01 -1.08443758e+01 2.52795608e+00 18 9.34972189e+00 1.42508223e+01 -6.86623894e+00 19 2.14472532e+00 -1.77217873e+01 1.43211378e+01 20 -9.12189351e+00 5.02736763e+00 6.54054934e+00 21 -1.12457395e+01 -1.51557373e+01 5.34907707e+00 22 2.35049043e+01 2.73303528e+01 2.60352763e+01 23 7.91706513e+00 -5.15544417e+00 6.14684764e+00 24 -3.38109161e+00 6.26483307e+00 8.92729731e+00 25 -1.80203038e+01 -5.22500506e+00 7.10796831e+00 26 -1.48481542e+01 2.51148778e+01 7.49576132e+00 27 7.20327200e+00 -1.69917588e+01 1.03440953e+01 28 -1.36828860e+01 1.31435550e+01 2.66915596e+00 29 -4.76992439e-01 -2.37703959e+01 6.38409086e+00 30 1.10370124e+01 1.35351874e+01 -4.45287403e+00 31 1.15086925e+01 -9.31038688e+00 1.21113293e+01 32 2.58640943e+00 1.37177741e+01 1.49575730e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53.9022633908 Forces: 1 5.10757070e+00 -1.43379659e+01 2.82933515e+00 2 -6.12280170e+00 1.33542549e+01 -1.12247699e+01 3 -6.80690894e-01 -2.51945935e+00 1.47902880e+01 4 2.26636174e+00 1.12728681e+01 1.51476258e-01 5 3.47820168e+01 1.69082070e+01 -6.01343022e+00 6 -1.03689434e+01 1.02217722e+01 1.12119292e+01 7 -8.03548891e-03 -3.63752257e+01 -3.58785765e+01 8 -1.59554535e+01 6.17986748e+00 -1.18094103e-01 9 -2.46499583e+01 -1.45969205e+01 1.06422048e+01 10 -2.72963180e+01 -3.63243906e+00 -4.45141217e+00 11 2.53702631e+00 -8.85191311e+00 1.23986666e+01 12 4.55784826e+00 3.38943092e+00 1.81693851e+01 13 1.19974494e+01 -1.95463263e+01 -6.21305873e+00 14 -1.64843479e+01 2.75338149e-01 -9.10975682e+00 15 1.39694060e+01 3.96024068e+00 1.28139401e+00 16 1.94825458e+01 1.52495095e+01 7.00573658e-01 17 6.11735654e+00 -1.81803490e+01 4.70088416e+00 18 8.51937442e+00 1.29230905e+01 -5.29831420e+00 19 2.08662825e+00 -6.12071077e+00 9.12851126e+00 20 1.87485881e+01 2.36480517e+01 -1.00882104e+01 21 -9.55753342e+00 -3.65469962e+00 6.72297266e+00 22 -6.86636377e-01 3.77278187e+01 2.95675372e+01 23 -1.65002809e+01 -1.76517481e+01 -4.74468108e+00 24 -3.36099221e+00 5.41416660e+00 -7.50599475e+00 25 -1.51030262e+01 -4.33276414e+00 7.36021672e+00 26 -1.55094449e+01 1.28840024e+01 7.29047255e+00 27 1.49891953e+01 -2.28372449e+01 -1.97054511e+01 28 -1.01995532e+01 1.21540098e+01 -8.59364612e+00 29 6.31056669e-01 -2.26897194e+01 7.43609590e+00 30 4.08032531e+00 2.80065364e+00 -7.12241038e+00 31 9.51788627e+00 -5.32490528e+00 4.44353433e+00 32 1.30933802e+01 1.22891088e+01 -1.27576711e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28042== Memcheck, a memory error detector ==28042== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==28042== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==28042== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Fe__MO_147603128437_001 ==28042== ==28042== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==28042== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==28042== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==28042== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28042== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28042== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28042== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28042== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28042== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28042== ==28042== HEAP SUMMARY: ==28042== in use at exit: 4,040,055 bytes in 5,774 blocks ==28042== total heap usage: 84,820 allocs, 79,046 frees, 47,840,266 bytes allocated ==28042== ==28042== LEAK SUMMARY: ==28042== definitely lost: 0 bytes in 0 blocks ==28042== indirectly lost: 0 bytes in 0 blocks ==28042== possibly lost: 162,838 bytes in 96 blocks ==28042== still reachable: 3,877,217 bytes in 5,678 blocks ==28042== suppressed: 0 bytes in 0 blocks ==28042== Rerun with --leak-check=full to see details of leaked memory ==28042== ==28042== For counts of detected and suppressed errors, rerun with: -v ==28042== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 from 155) ================================================================================ 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.