!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_003 Supported species : Ag random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 327.4581607287681 Forces: 1 -1.08762055e+01 -1.91884538e+01 -2.07234069e+01 2 -8.36412637e+00 1.24025332e+01 -1.91703919e+01 3 1.27801817e+01 -3.39011078e+01 -1.40473180e+01 4 -2.51206049e+01 1.28300022e+01 1.13578241e+00 5 -2.69571552e+00 -3.16043329e+01 -1.03976816e+01 6 2.00701413e+01 1.14781091e+01 -2.17660880e+01 7 1.90941357e+01 -5.44521653e+01 -3.71337603e+01 8 -2.69187090e+01 -2.05613729e+01 -3.18947202e+00 9 -2.03833121e+01 -1.47886203e+01 -3.48680187e+01 10 -8.32927213e+00 3.82498981e+01 -3.96834254e+01 11 -7.55280424e+00 -2.60125604e+01 5.94633821e+00 12 -2.46793481e+01 3.30050866e+01 4.35189585e+00 13 -1.05893830e+01 -2.63410506e+01 -7.80873953e+01 14 1.91419842e+01 2.28261427e+01 -1.58775657e+01 15 7.23720025e+01 -9.41817265e+00 1.58412020e+01 16 9.77124646e+00 6.12058152e+01 2.44186225e+01 17 -3.72824253e+01 -2.38346681e+01 -5.31921463e+00 18 2.07340859e+01 2.69151381e+01 1.64860130e+01 19 9.18070109e+00 -2.81838968e+01 1.61281578e+01 20 -1.52848536e+01 1.68162525e+01 1.85028854e+01 21 -2.28538655e+01 -2.51108305e+01 1.50661363e+01 22 4.19831366e+01 4.16825946e+01 2.85454674e+01 23 1.14429145e+01 -6.64511552e+00 2.34284305e+01 24 5.40086128e+00 1.22518963e+01 1.27372647e+01 25 -2.87974966e+01 -1.13389766e+01 1.76436020e+01 26 -1.16319439e+01 4.19614591e+01 -1.68784258e+01 27 1.75012107e+01 -5.81046272e+01 2.50277404e+01 28 -5.05611050e+01 4.15822272e+01 1.22092041e+01 29 -1.51494199e+01 -2.36612229e+01 1.75568608e+01 30 2.12112224e+01 3.13300735e+01 -2.15608721e+00 31 2.98823911e+01 -2.18118467e+01 3.02399960e+01 32 1.65043753e+01 3.04217924e+01 3.40326519e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 327.4581607287681 Forces: 1 -1.08762055e+01 -1.91884538e+01 -2.07234069e+01 2 -8.36412637e+00 1.24025332e+01 -1.91703919e+01 3 1.27801817e+01 -3.39011078e+01 -1.40473180e+01 4 -2.51206049e+01 1.28300022e+01 1.13578241e+00 5 -2.69571552e+00 -3.16043329e+01 -1.03976816e+01 6 2.00701413e+01 1.14781091e+01 -2.17660880e+01 7 1.90941357e+01 -5.44521653e+01 -3.71337603e+01 8 -2.69187090e+01 -2.05613729e+01 -3.18947202e+00 9 -2.03833121e+01 -1.47886203e+01 -3.48680187e+01 10 -8.32927213e+00 3.82498981e+01 -3.96834254e+01 11 -7.55280424e+00 -2.60125604e+01 5.94633821e+00 12 -2.46793481e+01 3.30050866e+01 4.35189585e+00 13 -1.05893830e+01 -2.63410506e+01 -7.80873953e+01 14 1.91419842e+01 2.28261427e+01 -1.58775657e+01 15 7.23720025e+01 -9.41817265e+00 1.58412020e+01 16 9.77124646e+00 6.12058152e+01 2.44186225e+01 17 -3.72824253e+01 -2.38346681e+01 -5.31921463e+00 18 2.07340859e+01 2.69151381e+01 1.64860130e+01 19 9.18070109e+00 -2.81838968e+01 1.61281578e+01 20 -1.52848536e+01 1.68162525e+01 1.85028854e+01 21 -2.28538655e+01 -2.51108305e+01 1.50661363e+01 22 4.19831366e+01 4.16825946e+01 2.85454674e+01 23 1.14429145e+01 -6.64511552e+00 2.34284305e+01 24 5.40086128e+00 1.22518963e+01 1.27372647e+01 25 -2.87974966e+01 -1.13389766e+01 1.76436020e+01 26 -1.16319439e+01 4.19614591e+01 -1.68784258e+01 27 1.75012107e+01 -5.81046272e+01 2.50277404e+01 28 -5.05611050e+01 4.15822272e+01 1.22092041e+01 29 -1.51494199e+01 -2.36612229e+01 1.75568608e+01 30 2.12112224e+01 3.13300735e+01 -2.15608721e+00 31 2.98823911e+01 -2.18118467e+01 3.02399960e+01 32 1.65043753e+01 3.04217924e+01 3.40326519e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==42029== Memcheck, a memory error detector ==42029== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==42029== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==42029== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_003 ==42029== ==43985== Warning: invalid file descriptor 1048564 in syscall close() ==43985== Warning: invalid file descriptor 1048565 in syscall close() ==43985== Warning: invalid file descriptor 1048566 in syscall close() ==43985== Warning: invalid file descriptor 1048567 in syscall close() ==43985== Use --log-fd= to select an alternative log fd. ==43985== Warning: invalid file descriptor 1048568 in syscall close() ==43985== Warning: invalid file descriptor 1048569 in syscall close() ==43992== Warning: invalid file descriptor 1048564 in syscall close() ==43992== Warning: invalid file descriptor 1048565 in syscall close() ==43992== Warning: invalid file descriptor 1048566 in syscall close() ==43992== Warning: invalid file descriptor 1048567 in syscall close() ==43992== Use --log-fd= to select an alternative log fd. ==43992== Warning: invalid file descriptor 1048568 in syscall close() ==43992== Warning: invalid file descriptor 1048569 in syscall close() ==44088== Warning: invalid file descriptor 1048564 in syscall close() ==44088== Warning: invalid file descriptor 1048565 in syscall close() ==44088== Warning: invalid file descriptor 1048566 in syscall close() ==44088== Warning: invalid file descriptor 1048567 in syscall close() ==44088== Use --log-fd= to select an alternative log fd. ==44088== Warning: invalid file descriptor 1048568 in syscall close() ==44088== Warning: invalid file descriptor 1048569 in syscall close() ==44095== Warning: invalid file descriptor 1048564 in syscall close() ==44095== Warning: invalid file descriptor 1048565 in syscall close() ==44095== Warning: invalid file descriptor 1048566 in syscall close() ==44095== Warning: invalid file descriptor 1048567 in syscall close() ==44095== Use --log-fd= to select an alternative log fd. ==44095== Warning: invalid file descriptor 1048568 in syscall close() ==44095== Warning: invalid file descriptor 1048569 in syscall close() ==44100== Warning: invalid file descriptor 1048564 in syscall close() ==44100== Warning: invalid file descriptor 1048565 in syscall close() ==44100== Warning: invalid file descriptor 1048566 in syscall close() ==44100== Warning: invalid file descriptor 1048567 in syscall close() ==44100== Use --log-fd= to select an alternative log fd. ==44100== Warning: invalid file descriptor 1048568 in syscall close() ==44100== Warning: invalid file descriptor 1048569 in syscall close() ==44106== Warning: invalid file descriptor 1048564 in syscall close() ==44106== Warning: invalid file descriptor 1048565 in syscall close() ==44106== Warning: invalid file descriptor 1048566 in syscall close() ==44106== Warning: invalid file descriptor 1048567 in syscall close() ==44106== Use --log-fd= to select an alternative log fd. ==44106== Warning: invalid file descriptor 1048568 in syscall close() ==44106== Warning: invalid file descriptor 1048569 in syscall close() ==42029== ==42029== HEAP SUMMARY: ==42029== in use at exit: 1,718,292 bytes in 1,321 blocks ==42029== total heap usage: 31,396 allocs, 30,075 frees, 38,295,359 bytes allocated ==42029== ==42029== LEAK SUMMARY: ==42029== definitely lost: 0 bytes in 0 blocks ==42029== indirectly lost: 0 bytes in 0 blocks ==42029== possibly lost: 178,943 bytes in 97 blocks ==42029== still reachable: 1,539,349 bytes in 1,224 blocks ==42029== suppressed: 0 bytes in 0 blocks ==42029== Rerun with --leak-check=full to see details of leaked memory ==42029== ==42029== For counts of detected and suppressed errors, rerun with: -v ==42029== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16351 from 613) ================================================================================ 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.