!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 Supported species : Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 49.66552535262326 Forces: 1 -1.11457548e+01 -1.37188414e+01 -1.74767242e+01 2 -2.23065079e+00 5.21595514e+00 -1.98697425e+01 3 6.95074619e+00 -2.11586916e+01 1.97191937e+00 4 -1.64337064e+01 1.29338454e+01 8.07918352e+00 5 7.05959308e+00 -2.00703437e+01 -9.52652844e+00 6 1.28438357e+01 -6.66591934e+00 -1.68590466e+01 7 1.40186663e+01 -2.56006861e+01 -1.62116118e+01 8 -9.43653904e+00 -1.27093916e+01 4.35754949e+00 9 -1.44285044e+01 -5.00302042e+00 -2.20194823e+01 10 -3.47409764e+00 2.52312700e+01 -2.36547807e+01 11 -1.39580183e+01 -1.28805814e+01 7.11966568e+00 12 -1.68864674e+01 1.49303682e+01 7.59373709e+00 13 -1.07541336e+01 -4.87703579e+00 -4.65546751e+01 14 1.45150675e+01 1.84055788e+01 -1.20180449e+01 15 4.52088609e+01 -3.43733696e+00 1.50866644e+01 16 2.53796251e+00 3.78305866e+01 9.92341008e+00 17 -1.70831084e+01 -8.59785000e+00 3.13752624e+00 18 -2.97287932e+00 6.81910412e+00 4.82243836e+00 19 2.62968361e+00 -1.26795575e+01 1.06310100e+01 20 -8.15034204e+00 3.54767346e+00 8.19301782e+00 21 -8.39292089e+00 -1.93059596e+01 6.87349447e+00 22 2.31705340e+01 1.40454346e+01 1.09303503e+01 23 7.29283829e+00 -4.76962802e+00 1.09373005e+01 24 3.29165062e-01 1.82595218e+00 1.19716526e+01 25 -2.28044005e+01 -1.17098190e+01 -1.31964643e+01 26 -5.03998950e+00 2.93450611e+01 -9.66254206e+00 27 3.93827414e+00 -2.17814920e+01 2.40179767e+01 28 -2.18160392e+01 2.05867493e+01 1.33751835e+01 29 -8.76825390e-01 -1.28009256e+01 7.81157176e+00 30 1.57432020e+01 1.65881362e+01 1.77743519e+00 31 1.92493288e+01 -8.06827784e+00 1.54738876e+01 32 1.03966194e+01 1.85296427e+01 2.29646681e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 49.66552535262326 Forces: 1 -1.11457548e+01 -1.37188414e+01 -1.74767242e+01 2 -2.23065079e+00 5.21595514e+00 -1.98697425e+01 3 6.95074619e+00 -2.11586916e+01 1.97191937e+00 4 -1.64337064e+01 1.29338454e+01 8.07918352e+00 5 7.05959308e+00 -2.00703437e+01 -9.52652844e+00 6 1.28438357e+01 -6.66591934e+00 -1.68590466e+01 7 1.40186663e+01 -2.56006861e+01 -1.62116118e+01 8 -9.43653904e+00 -1.27093916e+01 4.35754949e+00 9 -1.44285044e+01 -5.00302042e+00 -2.20194823e+01 10 -3.47409764e+00 2.52312700e+01 -2.36547807e+01 11 -1.39580183e+01 -1.28805814e+01 7.11966568e+00 12 -1.68864674e+01 1.49303682e+01 7.59373709e+00 13 -1.07541336e+01 -4.87703579e+00 -4.65546751e+01 14 1.45150675e+01 1.84055788e+01 -1.20180449e+01 15 4.52088609e+01 -3.43733696e+00 1.50866644e+01 16 2.53796251e+00 3.78305866e+01 9.92341008e+00 17 -1.70831084e+01 -8.59785000e+00 3.13752624e+00 18 -2.97287932e+00 6.81910412e+00 4.82243836e+00 19 2.62968361e+00 -1.26795575e+01 1.06310100e+01 20 -8.15034204e+00 3.54767346e+00 8.19301782e+00 21 -8.39292089e+00 -1.93059596e+01 6.87349447e+00 22 2.31705340e+01 1.40454346e+01 1.09303503e+01 23 7.29283829e+00 -4.76962802e+00 1.09373005e+01 24 3.29165062e-01 1.82595218e+00 1.19716526e+01 25 -2.28044005e+01 -1.17098190e+01 -1.31964643e+01 26 -5.03998950e+00 2.93450611e+01 -9.66254206e+00 27 3.93827414e+00 -2.17814920e+01 2.40179767e+01 28 -2.18160392e+01 2.05867493e+01 1.33751835e+01 29 -8.76825390e-01 -1.28009256e+01 7.81157176e+00 30 1.57432020e+01 1.65881362e+01 1.77743519e+00 31 1.92493288e+01 -8.06827784e+00 1.54738876e+01 32 1.03966194e+01 1.85296427e+01 2.29646681e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==9179== Memcheck, a memory error detector ==9179== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==9179== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==9179== Command: python runner2.py EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 ==9179== ==9426== Warning: invalid file descriptor 1048564 in syscall close() ==9426== Warning: invalid file descriptor 1048565 in syscall close() ==9426== Warning: invalid file descriptor 1048566 in syscall close() ==9426== Warning: invalid file descriptor 1048567 in syscall close() ==9426== Use --log-fd= to select an alternative log fd. ==9426== Warning: invalid file descriptor 1048568 in syscall close() ==9426== Warning: invalid file descriptor 1048569 in syscall close() ==9432== Warning: invalid file descriptor 1048564 in syscall close() ==9432== Warning: invalid file descriptor 1048565 in syscall close() ==9432== Warning: invalid file descriptor 1048566 in syscall close() ==9432== Warning: invalid file descriptor 1048567 in syscall close() ==9432== Use --log-fd= to select an alternative log fd. ==9432== Warning: invalid file descriptor 1048568 in syscall close() ==9432== Warning: invalid file descriptor 1048569 in syscall close() Potential info: Ta potential Atomic number: 73 ==9519== Warning: invalid file descriptor 1048564 in syscall close() ==9519== Warning: invalid file descriptor 1048565 in syscall close() ==9519== Warning: invalid file descriptor 1048566 in syscall close() ==9519== Warning: invalid file descriptor 1048567 in syscall close() ==9519== Use --log-fd= to select an alternative log fd. ==9519== Warning: invalid file descriptor 1048568 in syscall close() ==9519== Warning: invalid file descriptor 1048569 in syscall close() ==9524== Warning: invalid file descriptor 1048564 in syscall close() ==9524== Warning: invalid file descriptor 1048565 in syscall close() ==9524== Warning: invalid file descriptor 1048566 in syscall close() ==9524== Warning: invalid file descriptor 1048567 in syscall close() ==9524== Use --log-fd= to select an alternative log fd. ==9524== Warning: invalid file descriptor 1048568 in syscall close() ==9524== Warning: invalid file descriptor 1048569 in syscall close() ==9530== Warning: invalid file descriptor 1048564 in syscall close() ==9530== Warning: invalid file descriptor 1048565 in syscall close() ==9530== Warning: invalid file descriptor 1048566 in syscall close() ==9530== Warning: invalid file descriptor 1048567 in syscall close() ==9530== Use --log-fd= to select an alternative log fd. ==9530== Warning: invalid file descriptor 1048568 in syscall close() ==9530== Warning: invalid file descriptor 1048569 in syscall close() ==9535== Warning: invalid file descriptor 1048564 in syscall close() ==9535== Warning: invalid file descriptor 1048565 in syscall close() ==9535== Warning: invalid file descriptor 1048566 in syscall close() ==9535== Warning: invalid file descriptor 1048567 in syscall close() ==9535== Use --log-fd= to select an alternative log fd. ==9535== Warning: invalid file descriptor 1048568 in syscall close() ==9535== Warning: invalid file descriptor 1048569 in syscall close() Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 ==9179== ==9179== HEAP SUMMARY: ==9179== in use at exit: 1,718,308 bytes in 1,321 blocks ==9179== total heap usage: 31,167 allocs, 29,846 frees, 38,178,502 bytes allocated ==9179== ==9179== LEAK SUMMARY: ==9179== definitely lost: 0 bytes in 0 blocks ==9179== indirectly lost: 0 bytes in 0 blocks ==9179== possibly lost: 178,943 bytes in 97 blocks ==9179== still reachable: 1,539,365 bytes in 1,224 blocks ==9179== suppressed: 0 bytes in 0 blocks ==9179== Rerun with --leak-check=full to see details of leaked memory ==9179== ==9179== For counts of detected and suppressed errors, rerun with: -v ==9179== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16374 from 616) ================================================================================ 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.