!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cu__MO_151002396060_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 = 80.2104746153 Forces: 1 -1.01532648e+01 -8.38796504e+00 -1.23490267e+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 3.65918431e+00 -2.86366891e+00 -6.02194368e+00 7 9.50415736e+00 -3.07097309e+01 -2.64873451e+01 8 -1.35587500e+01 6.04948308e+00 7.22717719e-01 9 -1.44982498e+01 -7.66864819e+00 -2.07846593e+01 10 -5.04830887e+00 2.26297132e+01 -1.52187094e+01 11 2.86998046e+00 -7.96849958e+00 1.06527493e+01 12 -8.78233708e+00 1.09127063e+01 5.28147110e+00 13 7.67086602e+00 -1.16900443e+01 -1.81738175e+01 14 4.65637668e+00 4.56397139e+00 -2.45693246e+00 15 1.62120325e+01 2.75731951e+00 1.71598591e+00 16 1.32171213e+01 2.03008994e+01 -8.47787156e-01 17 -1.47163240e+01 -8.79662438e+00 1.98885550e+00 18 7.48637933e+00 1.13481278e+01 -5.40607841e+00 19 1.71706837e+00 -1.42635875e+01 1.15209943e+01 20 -7.46932711e+00 4.05279760e+00 5.37619837e+00 21 -8.94050407e+00 -1.23175783e+01 4.17791168e+00 22 1.87947961e+01 2.13843900e+01 2.03083683e+01 23 6.44613255e+00 -4.21818133e+00 5.05182266e+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 -1.09758466e+01 1.04969866e+01 2.22304224e+00 29 -4.20783042e-01 -1.88479512e+01 5.05196653e+00 30 9.00820422e+00 1.09514189e+01 -3.54888832e+00 31 9.30865262e+00 -7.43144971e+00 9.78355074e+00 32 2.06148048e+00 1.10635304e+01 1.21346966e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 36.9418760307 Forces: 1 4.00404982e+00 -1.13218002e+01 2.22492437e+00 2 -4.75882863e+00 1.05149506e+01 -8.93706670e+00 3 -5.05001038e-01 -1.96926968e+00 1.17149122e+01 4 1.77945861e+00 9.00995249e+00 8.14246892e-02 5 2.73456921e+01 1.31357575e+01 -4.78959791e+00 6 -8.17828902e+00 8.15238779e+00 8.81940545e+00 7 -5.66568950e-02 -2.84835956e+01 -2.80879701e+01 8 -1.25741424e+01 4.82613418e+00 -2.78119161e-02 9 -1.95129427e+01 -1.16032619e+01 8.21810810e+00 10 -2.12569206e+01 -2.49076721e+00 -3.54156117e+00 11 1.88457844e+00 -7.10894852e+00 9.80862075e+00 12 3.40730270e+00 2.64135864e+00 1.42913935e+01 13 9.58644687e+00 -1.54694296e+01 -4.99080402e+00 14 -1.29679383e+01 2.20634279e-01 -7.10654783e+00 15 1.11289219e+01 3.14920362e+00 1.00755189e+00 16 1.54354035e+01 1.20879752e+01 6.61621447e-01 17 4.83790762e+00 -1.43914299e+01 3.69869277e+00 18 6.82973680e+00 1.02715175e+01 -4.12241763e+00 19 1.65974626e+00 -4.78295810e+00 7.15824986e+00 20 1.47466514e+01 1.87522061e+01 -7.90757283e+00 21 -7.56027103e+00 -2.85657608e+00 5.31043257e+00 22 -6.16502958e-01 2.95737552e+01 2.31070646e+01 23 -1.30606561e+01 -1.39467809e+01 -3.68174351e+00 24 -2.68768215e+00 4.34042395e+00 -5.99265806e+00 25 -1.20006871e+01 -3.43646203e+00 5.85839918e+00 26 -1.22504892e+01 1.01689443e+01 5.72872315e+00 27 1.16266618e+01 -1.81460213e+01 -1.54705089e+01 28 -8.08288837e+00 9.48047253e+00 -6.80524246e+00 29 4.96754774e-01 -1.79911465e+01 5.91222197e+00 30 3.30880759e+00 2.14605580e+00 -5.63512170e+00 31 7.59979617e+00 -4.21755505e+00 3.47971012e+00 32 1.03919801e+01 9.74427295e+00 -9.98483179e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27987== Memcheck, a memory error detector ==27987== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27987== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27987== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cu__MO_151002396060_001 ==27987== ==27987== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27987== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27987== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27987== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27987== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27987== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27987== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27987== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27987== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27987== ==27987== HEAP SUMMARY: ==27987== in use at exit: 4,038,471 bytes in 5,772 blocks ==27987== total heap usage: 84,818 allocs, 79,046 frees, 47,893,986 bytes allocated ==27987== ==27987== LEAK SUMMARY: ==27987== definitely lost: 0 bytes in 0 blocks ==27987== indirectly lost: 0 bytes in 0 blocks ==27987== possibly lost: 162,838 bytes in 96 blocks ==27987== still reachable: 3,875,633 bytes in 5,676 blocks ==27987== suppressed: 0 bytes in 0 blocks ==27987== Rerun with --leak-check=full to see details of leaked memory ==27987== ==27987== For counts of detected and suppressed errors, rerun with: -v ==27987== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2385 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.