!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mo__MO_666830945336_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 = 676.064543661 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 = 914.379354312 Forces: 1 2.17445116e+01 -6.21447572e+01 1.21727258e+01 2 -2.75147279e+01 5.87366865e+01 -5.12583294e+01 3 -8.06019525e+00 -2.57147671e+01 5.13293143e+01 4 3.26270960e+00 4.89475842e+01 -2.14239392e+00 5 1.54724376e+02 7.84190794e+01 -2.60385236e+01 6 -4.54776055e+01 4.38244892e+01 4.86956452e+01 7 3.80062926e-01 -1.63144830e+02 -1.60742340e+02 8 -3.82079011e+01 3.08258842e+01 -2.42058886e+01 9 -1.08331668e+02 -6.28583963e+01 4.89826614e+01 10 -1.23337205e+02 -2.21258678e+01 -1.94335909e+01 11 1.19637338e+01 -2.96223224e+01 4.76123274e+01 12 2.14786584e+01 1.46978716e+01 8.04705135e+01 13 5.20559759e+01 -8.52092853e+01 -2.63520628e+01 14 -7.23260499e+01 8.39893002e-01 -4.12171702e+01 15 5.99255806e+01 1.70476713e+01 5.79684513e+00 16 8.51866184e+01 6.57720619e+01 1.89124066e+00 17 3.34934460e+01 -7.04571796e+01 2.93002291e+01 18 -4.37335863e+00 3.27312880e+01 4.79896158e+01 19 9.22995037e+00 5.06375576e+00 1.83327024e+01 20 9.40487016e+01 1.03017113e+02 -5.49285395e+01 21 -3.64486859e+01 -2.12826989e+01 3.39301935e+01 22 -5.44432799e-01 1.69355980e+02 1.33880741e+02 23 -7.19848870e+01 -7.69398531e+01 -2.14087387e+01 24 -2.03237247e+01 2.30522709e+01 -3.63752192e+01 25 -6.52033439e+01 -2.24129632e+01 3.72180252e+01 26 -6.78183932e+01 5.59056889e+01 3.29190660e+01 27 6.82425032e+01 -1.05793716e+02 -9.33406283e+01 28 -4.52639283e+01 5.38737645e+01 -3.77728711e+01 29 5.00932723e+00 -9.61751072e+01 3.33314073e+01 30 1.67324146e+01 1.22660387e+01 -3.04866061e+01 31 4.03256615e+01 -2.30031114e+01 1.95363104e+01 32 5.74118751e+01 5.25077343e+01 -5.76866618e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25799== Memcheck, a memory error detector ==25799== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25799== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25799== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Mo__MO_666830945336_001 ==25799== ==25799== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25799== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25799== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25799== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25799== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25799== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25799== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25799== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25799== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25799== ==25799== HEAP SUMMARY: ==25799== in use at exit: 4,040,831 bytes in 5,776 blocks ==25799== total heap usage: 83,248 allocs, 77,472 frees, 47,239,259 bytes allocated ==25799== ==25799== LEAK SUMMARY: ==25799== definitely lost: 0 bytes in 0 blocks ==25799== indirectly lost: 0 bytes in 0 blocks ==25799== possibly lost: 162,838 bytes in 96 blocks ==25799== still reachable: 3,877,993 bytes in 5,680 blocks ==25799== suppressed: 0 bytes in 0 blocks ==25799== Rerun with --leak-check=full to see details of leaked memory ==25799== ==25799== For counts of detected and suppressed errors, rerun with: -v ==25799== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2380 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.