!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_W__MO_646516726498_002 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 = 791.9785556896172 Forces: 1 -2.70576601e+01 -5.03377077e+01 -5.40749478e+01 2 -2.30258511e+01 3.47695573e+01 -4.75473592e+01 3 3.47538918e+01 -8.86277710e+01 -3.83895902e+01 4 -6.36837862e+01 3.52692190e+01 4.00416560e+00 5 -7.02350458e+00 -8.28194739e+01 -2.52422560e+01 6 5.15873066e+01 3.16030685e+01 -5.57883064e+01 7 4.87121276e+01 -1.47547512e+02 -1.03837211e+02 8 -7.41830905e+01 -5.56113961e+01 -8.80005969e+00 9 -5.26602805e+01 -4.06996149e+01 -9.09205436e+01 10 -2.30290269e+01 1.00279169e+02 -1.05153049e+02 11 -1.94734169e+01 -7.06008416e+01 1.69359041e+01 12 -6.32052403e+01 8.66429339e+01 1.19200521e+01 13 -3.17328900e+01 -7.23536609e+01 -2.10716387e+02 14 4.92016692e+01 5.96921366e+01 -4.06657462e+01 15 1.95000382e+02 -2.54300815e+01 4.60882309e+01 16 2.70163555e+01 1.62813463e+02 6.81971977e+01 17 -9.80472315e+01 -6.21004566e+01 -1.49822674e+01 18 5.67525739e+01 7.43138887e+01 4.49093736e+01 19 2.48581012e+01 -7.32407427e+01 4.09168807e+01 20 -3.84414122e+01 4.53434470e+01 4.72710032e+01 21 -6.28721544e+01 -6.42257643e+01 4.06823072e+01 22 1.10839440e+02 1.16206818e+02 7.95295620e+01 23 2.86527464e+01 -1.67376990e+01 6.08696706e+01 24 1.44859772e+01 3.35486530e+01 3.08057508e+01 25 -7.44071661e+01 -3.14227869e+01 4.76935903e+01 26 -3.15054012e+01 1.09828297e+02 -4.68191735e+01 27 5.09731289e+01 -1.60798739e+02 6.44364624e+01 28 -1.37349951e+02 1.13609826e+02 3.08473878e+01 29 -4.19915345e+01 -6.36633763e+01 4.62597886e+01 30 5.37479846e+01 8.18884153e+01 -6.86959598e+00 31 7.87158279e+01 -5.98534242e+01 7.93809847e+01 32 4.43920839e+01 8.02621572e+01 8.90581801e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 791.9785556896172 Forces: 1 -2.70576601e+01 -5.03377077e+01 -5.40749478e+01 2 -2.30258511e+01 3.47695573e+01 -4.75473592e+01 3 3.47538918e+01 -8.86277710e+01 -3.83895902e+01 4 -6.36837862e+01 3.52692190e+01 4.00416560e+00 5 -7.02350458e+00 -8.28194739e+01 -2.52422560e+01 6 5.15873066e+01 3.16030685e+01 -5.57883064e+01 7 4.87121276e+01 -1.47547512e+02 -1.03837211e+02 8 -7.41830905e+01 -5.56113961e+01 -8.80005969e+00 9 -5.26602805e+01 -4.06996149e+01 -9.09205436e+01 10 -2.30290269e+01 1.00279169e+02 -1.05153049e+02 11 -1.94734169e+01 -7.06008416e+01 1.69359041e+01 12 -6.32052403e+01 8.66429339e+01 1.19200521e+01 13 -3.17328900e+01 -7.23536609e+01 -2.10716387e+02 14 4.92016692e+01 5.96921366e+01 -4.06657462e+01 15 1.95000382e+02 -2.54300815e+01 4.60882309e+01 16 2.70163555e+01 1.62813463e+02 6.81971977e+01 17 -9.80472315e+01 -6.21004566e+01 -1.49822674e+01 18 5.67525739e+01 7.43138887e+01 4.49093736e+01 19 2.48581012e+01 -7.32407427e+01 4.09168807e+01 20 -3.84414122e+01 4.53434470e+01 4.72710032e+01 21 -6.28721544e+01 -6.42257643e+01 4.06823072e+01 22 1.10839440e+02 1.16206818e+02 7.95295620e+01 23 2.86527464e+01 -1.67376990e+01 6.08696706e+01 24 1.44859772e+01 3.35486530e+01 3.08057508e+01 25 -7.44071661e+01 -3.14227869e+01 4.76935903e+01 26 -3.15054012e+01 1.09828297e+02 -4.68191735e+01 27 5.09731289e+01 -1.60798739e+02 6.44364624e+01 28 -1.37349951e+02 1.13609826e+02 3.08473878e+01 29 -4.19915345e+01 -6.36633763e+01 4.62597886e+01 30 5.37479846e+01 8.18884153e+01 -6.86959598e+00 31 7.87158279e+01 -5.98534242e+01 7.93809847e+01 32 4.43920839e+01 8.02621572e+01 8.90581801e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==51109== Memcheck, a memory error detector ==51109== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==51109== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==51109== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_002 ==51109== ==52386== Warning: invalid file descriptor 1048564 in syscall close() ==52386== Warning: invalid file descriptor 1048565 in syscall close() ==52386== Warning: invalid file descriptor 1048566 in syscall close() ==52386== Warning: invalid file descriptor 1048567 in syscall close() ==52386== Use --log-fd= to select an alternative log fd. ==52386== Warning: invalid file descriptor 1048568 in syscall close() ==52386== Warning: invalid file descriptor 1048569 in syscall close() ==52389== Warning: invalid file descriptor 1048564 in syscall close() ==52389== Warning: invalid file descriptor 1048565 in syscall close() ==52389== Warning: invalid file descriptor 1048566 in syscall close() ==52389== Warning: invalid file descriptor 1048567 in syscall close() ==52389== Use --log-fd= to select an alternative log fd. ==52389== Warning: invalid file descriptor 1048568 in syscall close() ==52389== Warning: invalid file descriptor 1048569 in syscall close() ==52402== Warning: invalid file descriptor 1048564 in syscall close() ==52402== Warning: invalid file descriptor 1048565 in syscall close() ==52402== Warning: invalid file descriptor 1048566 in syscall close() ==52402== Warning: invalid file descriptor 1048567 in syscall close() ==52402== Use --log-fd= to select an alternative log fd. ==52402== Warning: invalid file descriptor 1048568 in syscall close() ==52402== Warning: invalid file descriptor 1048569 in syscall close() ==52403== Warning: invalid file descriptor 1048564 in syscall close() ==52403== Warning: invalid file descriptor 1048565 in syscall close() ==52403== Warning: invalid file descriptor 1048566 in syscall close() ==52403== Warning: invalid file descriptor 1048567 in syscall close() ==52403== Use --log-fd= to select an alternative log fd. ==52403== Warning: invalid file descriptor 1048568 in syscall close() ==52403== Warning: invalid file descriptor 1048569 in syscall close() ==52406== Warning: invalid file descriptor 1048564 in syscall close() ==52406== Warning: invalid file descriptor 1048565 in syscall close() ==52406== Warning: invalid file descriptor 1048566 in syscall close() ==52406== Warning: invalid file descriptor 1048567 in syscall close() ==52406== Use --log-fd= to select an alternative log fd. ==52406== Warning: invalid file descriptor 1048568 in syscall close() ==52406== Warning: invalid file descriptor 1048569 in syscall close() ==52409== Warning: invalid file descriptor 1048564 in syscall close() ==52409== Warning: invalid file descriptor 1048565 in syscall close() ==52409== Warning: invalid file descriptor 1048566 in syscall close() ==52409== Warning: invalid file descriptor 1048567 in syscall close() ==52409== Use --log-fd= to select an alternative log fd. ==52409== Warning: invalid file descriptor 1048568 in syscall close() ==52409== Warning: invalid file descriptor 1048569 in syscall close() ==51109== ==51109== HEAP SUMMARY: ==51109== in use at exit: 1,718,292 bytes in 1,321 blocks ==51109== total heap usage: 31,396 allocs, 30,075 frees, 38,295,244 bytes allocated ==51109== ==51109== LEAK SUMMARY: ==51109== definitely lost: 0 bytes in 0 blocks ==51109== indirectly lost: 0 bytes in 0 blocks ==51109== possibly lost: 178,943 bytes in 97 blocks ==51109== still reachable: 1,539,349 bytes in 1,224 blocks ==51109== suppressed: 0 bytes in 0 blocks ==51109== Rerun with --leak-check=full to see details of leaked memory ==51109== ==51109== For counts of detected and suppressed errors, rerun with: -v ==51109== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16378 from 614) ================================================================================ 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.