!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MedCutoff_Mo__MO_534363225491_001 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 676.423095034 Forces: 1 -5.59153971e+01 -4.72369058e+01 -6.82035449e+01 2 -9.97981583e+00 5.84989013e+01 -9.30088869e+01 3 1.76499745e+00 -8.92563330e+01 5.11803143e+01 4 -7.44819345e+01 4.39381144e+01 1.55729415e+01 5 9.35362540e+01 -8.49772623e+01 -6.74680451e+01 6 2.20917622e+01 -1.62184942e+01 -3.40410242e+01 7 5.32202356e+01 -1.78186735e+02 -1.53130315e+02 8 -4.04398755e+01 3.38675254e+01 -2.26809613e+01 9 -8.13816611e+01 -3.97667018e+01 -1.16166738e+02 10 -2.95644421e+01 1.25293903e+02 -8.57259226e+01 11 1.44145593e+01 -3.16087261e+01 4.86482502e+01 12 -4.95160149e+01 6.09263489e+01 2.74614345e+01 13 4.40796767e+01 -6.17325894e+01 -1.00186365e+02 14 2.64634319e+01 2.60439525e+01 -1.51317390e+01 15 9.04309400e+01 1.67027340e+01 7.03213483e+00 16 7.49954247e+01 1.12725104e+02 -8.18856233e+00 17 -7.48399449e+01 -4.10673646e+01 2.09367466e+01 18 -3.03819149e+00 3.50984387e+01 4.58149675e+01 19 7.27298386e+00 -4.76278454e+01 4.32014863e+01 20 -3.00102075e+01 1.95475750e+01 2.08402130e+01 21 -4.12673232e+01 -7.40336544e+01 3.03561778e+01 22 1.07749851e+02 1.20961465e+02 1.19070799e+02 23 3.59341655e+01 -2.40898501e+01 2.83234044e+01 24 -1.88084519e+01 2.39774382e+01 3.82979590e+01 25 -8.19002064e+01 -2.34383018e+01 3.74040685e+01 26 -6.66464072e+01 1.12422075e+02 3.53763971e+01 27 2.95504703e+01 -7.79760463e+01 4.31716543e+01 28 -6.18655157e+01 5.96807917e+01 1.41264446e+01 29 2.73992355e+00 -9.68677865e+01 3.13735772e+01 30 5.01872248e+01 6.05935174e+01 -1.68174717e+01 31 5.26998175e+01 -3.78223066e+01 5.55172100e+01 32 1.25236709e+01 6.16290184e+01 6.70433957e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 918.804570939 Forces: 1 2.17444072e+01 -6.21466909e+01 1.21686846e+01 2 -2.75152281e+01 5.87381416e+01 -5.12587171e+01 3 -8.06252330e+00 -2.57123430e+01 5.13316534e+01 4 3.26188811e+00 4.89456051e+01 -2.14116634e+00 5 1.54726466e+02 7.84207436e+01 -2.60385707e+01 6 -4.54773776e+01 4.38237866e+01 4.86941533e+01 7 3.81402290e-01 -1.63141353e+02 -1.60741084e+02 8 -3.82095819e+01 3.08295112e+01 -2.42059380e+01 9 -1.08332138e+02 -6.28565503e+01 4.89854768e+01 10 -1.23335363e+02 -2.21269424e+01 -1.94336461e+01 11 1.19631594e+01 -2.96225607e+01 4.76119183e+01 12 2.14768016e+01 1.46954333e+01 8.04723576e+01 13 5.20562294e+01 -8.52094197e+01 -2.63519824e+01 14 -7.23245657e+01 8.37613454e-01 -4.12161711e+01 15 5.99248049e+01 1.70466412e+01 5.79928356e+00 16 8.51868790e+01 6.57716955e+01 1.89185210e+00 17 3.34932620e+01 -7.04605644e+01 2.93026134e+01 18 -4.37316442e+00 3.27327839e+01 4.79876604e+01 19 9.23083869e+00 5.06686116e+00 1.83355965e+01 20 9.40495783e+01 1.03018071e+02 -5.49293089e+01 21 -3.64494544e+01 -2.12808103e+01 3.39272815e+01 22 -5.44845507e-01 1.69355971e+02 1.33884348e+02 23 -7.19869184e+01 -7.69424556e+01 -2.14131471e+01 24 -2.03201188e+01 2.30509185e+01 -3.63737185e+01 25 -6.52029226e+01 -2.24107288e+01 3.72158919e+01 26 -6.78203153e+01 5.59052443e+01 3.29193016e+01 27 6.82452206e+01 -1.05794822e+02 -9.33418588e+01 28 -4.52667377e+01 5.38729049e+01 -3.77754934e+01 29 5.01219338e+00 -9.61732985e+01 3.33298198e+01 30 1.67338473e+01 1.22630694e+01 -3.04872584e+01 31 4.03236115e+01 -2.30050241e+01 1.95378109e+01 32 5.74106641e+01 5.25085692e+01 -5.76876424e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26144== Memcheck, a memory error detector ==26144== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26144== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26144== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Mo__MO_534363225491_001 ==26144== ==26144== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26144== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26144== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26144== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26144== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26144== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26144== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26144== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26144== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26144== ==26144== HEAP SUMMARY: ==26144== in use at exit: 4,037,495 bytes in 5,772 blocks ==26144== total heap usage: 83,518 allocs, 77,746 frees, 46,814,476 bytes allocated ==26144== ==26144== LEAK SUMMARY: ==26144== definitely lost: 0 bytes in 0 blocks ==26144== indirectly lost: 0 bytes in 0 blocks ==26144== possibly lost: 162,838 bytes in 96 blocks ==26144== still reachable: 3,874,657 bytes in 5,676 blocks ==26144== suppressed: 0 bytes in 0 blocks ==26144== Rerun with --leak-check=full to see details of leaked memory ==26144== ==26144== For counts of detected and suppressed errors, rerun with: -v ==26144== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2385 from 153) ================================================================================ 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.