!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 303.23081934085104 Forces: 1 -1.44410828e+01 -3.13607374e+01 -3.34991264e+01 2 -2.15118551e+01 2.55289440e+01 -2.19458959e+01 3 2.38606539e+01 -1.92277380e+01 -8.85167321e+00 4 -1.94743688e+01 2.44189592e+01 2.05378559e+01 5 1.39139423e+01 -4.89948778e+01 -8.65166487e+00 6 2.50047009e+01 1.37279944e+01 -2.46046916e+01 7 1.96064483e+01 -1.03249469e+02 -9.61691756e+01 8 -5.73692253e+01 -4.11059311e+01 1.02901491e+00 9 -4.25197542e+01 -2.51270189e+01 -6.44629597e+01 10 -1.64277319e+01 7.09458901e+01 -7.15514061e+01 11 -2.33508974e+01 -5.74631038e+01 5.00545704e+01 12 -3.42067227e+01 4.32597496e+01 1.94706070e+01 13 -2.09207503e+01 -4.38237556e+01 -1.48599299e+02 14 2.83726850e+01 3.53230768e+01 -2.59782299e+01 15 1.26520868e+02 -3.53915633e+01 2.41438474e+01 16 1.19858223e+01 1.03045124e+02 5.02246899e+01 17 -6.59220990e+01 -4.45042287e+01 -2.11161676e+01 18 5.13079883e+01 6.67979507e+01 -6.22567630e+01 19 2.34424654e+01 -7.50168843e+01 4.70530274e+01 20 -5.31518523e+01 2.61363198e+01 5.96577847e+01 21 -4.67850807e+01 -3.39454618e+01 2.17452663e+01 22 6.96281649e+01 8.20872125e+01 7.86029604e+01 23 1.63538919e+01 -7.19373588e+00 2.34406489e+01 24 1.84908388e+01 1.80179992e+01 2.38429593e+01 25 -4.00903914e+01 -2.51329559e+01 -1.46558744e+01 26 -1.83829813e+01 6.74155460e+01 -3.65714264e+01 27 5.14097969e+01 -1.13681886e+02 5.04079534e+01 28 -9.84080776e+01 8.82623242e+01 2.44793186e+01 29 -2.99308559e+01 -4.20649089e+01 2.45101657e+01 30 3.64321508e+01 5.70249792e+01 2.99165421e+01 31 5.49381335e+01 -2.62934911e+01 3.60964258e+01 32 3.16251752e+01 5.15856773e+01 5.37007157e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 303.23081934085104 Forces: 1 -1.44410828e+01 -3.13607374e+01 -3.34991264e+01 2 -2.15118551e+01 2.55289440e+01 -2.19458959e+01 3 2.38606539e+01 -1.92277380e+01 -8.85167321e+00 4 -1.94743688e+01 2.44189592e+01 2.05378559e+01 5 1.39139423e+01 -4.89948778e+01 -8.65166487e+00 6 2.50047009e+01 1.37279944e+01 -2.46046916e+01 7 1.96064483e+01 -1.03249469e+02 -9.61691756e+01 8 -5.73692253e+01 -4.11059311e+01 1.02901491e+00 9 -4.25197542e+01 -2.51270189e+01 -6.44629597e+01 10 -1.64277319e+01 7.09458901e+01 -7.15514061e+01 11 -2.33508974e+01 -5.74631038e+01 5.00545704e+01 12 -3.42067227e+01 4.32597496e+01 1.94706070e+01 13 -2.09207503e+01 -4.38237556e+01 -1.48599299e+02 14 2.83726850e+01 3.53230768e+01 -2.59782299e+01 15 1.26520868e+02 -3.53915633e+01 2.41438474e+01 16 1.19858223e+01 1.03045124e+02 5.02246899e+01 17 -6.59220990e+01 -4.45042287e+01 -2.11161676e+01 18 5.13079883e+01 6.67979507e+01 -6.22567630e+01 19 2.34424654e+01 -7.50168843e+01 4.70530274e+01 20 -5.31518523e+01 2.61363198e+01 5.96577847e+01 21 -4.67850807e+01 -3.39454618e+01 2.17452663e+01 22 6.96281649e+01 8.20872125e+01 7.86029604e+01 23 1.63538919e+01 -7.19373588e+00 2.34406489e+01 24 1.84908388e+01 1.80179992e+01 2.38429593e+01 25 -4.00903914e+01 -2.51329559e+01 -1.46558744e+01 26 -1.83829813e+01 6.74155460e+01 -3.65714264e+01 27 5.14097969e+01 -1.13681886e+02 5.04079534e+01 28 -9.84080776e+01 8.82623242e+01 2.44793186e+01 29 -2.99308559e+01 -4.20649089e+01 2.45101657e+01 30 3.64321508e+01 5.70249792e+01 2.99165421e+01 31 5.49381335e+01 -2.62934911e+01 3.60964258e+01 32 3.16251752e+01 5.15856773e+01 5.37007157e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==99129== Memcheck, a memory error detector ==99129== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==99129== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==99129== Command: python runner2.py EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 ==99129== ==1072== Warning: invalid file descriptor 1048564 in syscall close() ==1072== Warning: invalid file descriptor 1048565 in syscall close() ==1072== Warning: invalid file descriptor 1048566 in syscall close() ==1072== Warning: invalid file descriptor 1048567 in syscall close() ==1072== Use --log-fd= to select an alternative log fd. ==1072== Warning: invalid file descriptor 1048568 in syscall close() ==1072== Warning: invalid file descriptor 1048569 in syscall close() ==1080== Warning: invalid file descriptor 1048564 in syscall close() ==1080== Warning: invalid file descriptor 1048565 in syscall close() ==1080== Warning: invalid file descriptor 1048566 in syscall close() ==1080== Warning: invalid file descriptor 1048567 in syscall close() ==1080== Use --log-fd= to select an alternative log fd. ==1080== Warning: invalid file descriptor 1048568 in syscall close() ==1080== Warning: invalid file descriptor 1048569 in syscall close() ==1398== Warning: invalid file descriptor 1048564 in syscall close() ==1398== Warning: invalid file descriptor 1048565 in syscall close() ==1398== Warning: invalid file descriptor 1048566 in syscall close() ==1398== Warning: invalid file descriptor 1048567 in syscall close() ==1398== Use --log-fd= to select an alternative log fd. ==1398== Warning: invalid file descriptor 1048568 in syscall close() ==1398== Warning: invalid file descriptor 1048569 in syscall close() ==1403== Warning: invalid file descriptor 1048564 in syscall close() ==1403== Warning: invalid file descriptor 1048565 in syscall close() ==1403== Warning: invalid file descriptor 1048566 in syscall close() ==1403== Warning: invalid file descriptor 1048567 in syscall close() ==1403== Use --log-fd= to select an alternative log fd. ==1403== Warning: invalid file descriptor 1048568 in syscall close() ==1403== Warning: invalid file descriptor 1048569 in syscall close() ==1408== Warning: invalid file descriptor 1048564 in syscall close() ==1408== Warning: invalid file descriptor 1048565 in syscall close() ==1408== Warning: invalid file descriptor 1048566 in syscall close() ==1408== Warning: invalid file descriptor 1048567 in syscall close() ==1408== Use --log-fd= to select an alternative log fd. ==1408== Warning: invalid file descriptor 1048568 in syscall close() ==1408== Warning: invalid file descriptor 1048569 in syscall close() ==1415== Warning: invalid file descriptor 1048564 in syscall close() ==1415== Warning: invalid file descriptor 1048565 in syscall close() ==1415== Warning: invalid file descriptor 1048566 in syscall close() ==1415== Warning: invalid file descriptor 1048567 in syscall close() ==1415== Use --log-fd= to select an alternative log fd. ==1415== Warning: invalid file descriptor 1048568 in syscall close() ==1415== Warning: invalid file descriptor 1048569 in syscall close() ==99129== ==99129== HEAP SUMMARY: ==99129== in use at exit: 1,718,292 bytes in 1,321 blocks ==99129== total heap usage: 31,120 allocs, 29,799 frees, 47,289,400 bytes allocated ==99129== ==99129== LEAK SUMMARY: ==99129== definitely lost: 0 bytes in 0 blocks ==99129== indirectly lost: 0 bytes in 0 blocks ==99129== possibly lost: 178,943 bytes in 97 blocks ==99129== still reachable: 1,539,349 bytes in 1,224 blocks ==99129== suppressed: 0 bytes in 0 blocks ==99129== Rerun with --leak-check=full to see details of leaked memory ==99129== ==99129== For counts of detected and suppressed errors, rerun with: -v ==99129== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16330 from 600) ================================================================================ 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.