!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cr__MO_859700307573_002 Supported species : Cr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 145.6545853135251 Forces: 1 -6.51744864e+00 -1.34469965e+01 -1.44986412e+01 2 -1.59302951e+01 2.50089788e+01 -1.64928888e+01 3 5.77977910e+00 -7.46695006e+00 3.53776434e+00 4 -6.55876343e+00 1.14043671e+01 1.06550019e+01 5 2.02980114e+01 -3.28490701e+01 -3.21473756e+00 6 6.94239005e+00 3.20818019e+00 -1.15604041e+01 7 7.26144428e+00 -4.38728471e+01 -4.02268701e+01 8 -2.20990388e+01 -1.95120067e+01 8.08848232e+00 9 -1.99109408e+01 -1.15133693e+01 -2.89354742e+01 10 -6.71426142e+00 3.28952171e+01 -3.17627145e+01 11 -9.55090484e+00 -2.66192847e+01 2.76090588e+01 12 -1.37669580e+01 1.78969811e+01 9.14269578e+00 13 -8.06172402e+00 -1.51846234e+01 -6.73873280e+01 14 1.18330513e+01 1.55053097e+01 -1.09162934e+01 15 5.48997892e+01 -1.68588219e+01 1.28432191e+01 16 4.51422613e+00 4.39279392e+01 2.27518345e+01 17 -2.16980334e+01 -1.09422006e+01 -8.89146508e+00 18 5.14310937e+00 2.57998326e+01 -2.85615573e+01 19 6.65887378e+00 -3.30041838e+01 1.99973926e+01 20 -1.42899915e+01 1.26872880e+01 1.55443964e+01 21 -1.98250321e+01 -1.43904660e+01 8.27392848e+00 22 2.67359050e+01 3.74274569e+01 3.28999522e+01 23 6.67982609e+00 -2.48547428e+00 9.58713806e+00 24 1.32130882e+01 9.11565697e+00 1.62226113e+01 25 -1.53567624e+01 -1.45308383e+01 -7.10940535e+00 26 -8.24738332e+00 2.88816472e+01 -1.70022256e+01 27 2.27250940e+01 -5.07095500e+01 2.12666725e+01 28 -4.22328982e+01 3.80832784e+01 1.03121850e+01 29 -1.36110122e+01 -2.25121732e+01 7.25927848e+00 30 1.46593118e+01 2.43572444e+01 1.30042071e+01 31 2.32440173e+01 -1.20635917e+01 1.49968411e+01 32 1.37835312e+01 2.17630701e+01 2.25673455e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 145.6545853135251 Forces: 1 -6.51744864e+00 -1.34469965e+01 -1.44986412e+01 2 -1.59302951e+01 2.50089788e+01 -1.64928888e+01 3 5.77977910e+00 -7.46695006e+00 3.53776434e+00 4 -6.55876343e+00 1.14043671e+01 1.06550019e+01 5 2.02980114e+01 -3.28490701e+01 -3.21473756e+00 6 6.94239005e+00 3.20818019e+00 -1.15604041e+01 7 7.26144428e+00 -4.38728471e+01 -4.02268701e+01 8 -2.20990388e+01 -1.95120067e+01 8.08848232e+00 9 -1.99109408e+01 -1.15133693e+01 -2.89354742e+01 10 -6.71426142e+00 3.28952171e+01 -3.17627145e+01 11 -9.55090484e+00 -2.66192847e+01 2.76090588e+01 12 -1.37669580e+01 1.78969811e+01 9.14269578e+00 13 -8.06172402e+00 -1.51846234e+01 -6.73873280e+01 14 1.18330513e+01 1.55053097e+01 -1.09162934e+01 15 5.48997892e+01 -1.68588219e+01 1.28432191e+01 16 4.51422613e+00 4.39279392e+01 2.27518345e+01 17 -2.16980334e+01 -1.09422006e+01 -8.89146508e+00 18 5.14310937e+00 2.57998326e+01 -2.85615573e+01 19 6.65887378e+00 -3.30041838e+01 1.99973926e+01 20 -1.42899915e+01 1.26872880e+01 1.55443964e+01 21 -1.98250321e+01 -1.43904660e+01 8.27392848e+00 22 2.67359050e+01 3.74274569e+01 3.28999522e+01 23 6.67982609e+00 -2.48547428e+00 9.58713806e+00 24 1.32130882e+01 9.11565697e+00 1.62226113e+01 25 -1.53567624e+01 -1.45308383e+01 -7.10940535e+00 26 -8.24738332e+00 2.88816472e+01 -1.70022256e+01 27 2.27250940e+01 -5.07095500e+01 2.12666725e+01 28 -4.22328982e+01 3.80832784e+01 1.03121850e+01 29 -1.36110122e+01 -2.25121732e+01 7.25927848e+00 30 1.46593118e+01 2.43572444e+01 1.30042071e+01 31 2.32440173e+01 -1.20635917e+01 1.49968411e+01 32 1.37835312e+01 2.17630701e+01 2.25673455e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==44518== Memcheck, a memory error detector ==44518== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==44518== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==44518== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_002 ==44518== ==45762== Warning: invalid file descriptor 1048564 in syscall close() ==45762== Warning: invalid file descriptor 1048565 in syscall close() ==45762== Warning: invalid file descriptor 1048566 in syscall close() ==45762== Warning: invalid file descriptor 1048567 in syscall close() ==45762== Use --log-fd= to select an alternative log fd. ==45762== Warning: invalid file descriptor 1048568 in syscall close() ==45762== Warning: invalid file descriptor 1048569 in syscall close() ==45766== Warning: invalid file descriptor 1048564 in syscall close() ==45766== Warning: invalid file descriptor 1048565 in syscall close() ==45766== Warning: invalid file descriptor 1048566 in syscall close() ==45766== Warning: invalid file descriptor 1048567 in syscall close() ==45766== Use --log-fd= to select an alternative log fd. ==45766== Warning: invalid file descriptor 1048568 in syscall close() ==45766== Warning: invalid file descriptor 1048569 in syscall close() ==45859== Warning: invalid file descriptor 1048564 in syscall close() ==45859== Warning: invalid file descriptor 1048565 in syscall close() ==45859== Warning: invalid file descriptor 1048566 in syscall close() ==45859== Warning: invalid file descriptor 1048567 in syscall close() ==45859== Use --log-fd= to select an alternative log fd. ==45859== Warning: invalid file descriptor 1048568 in syscall close() ==45859== Warning: invalid file descriptor 1048569 in syscall close() ==45863== Warning: invalid file descriptor 1048564 in syscall close() ==45863== Warning: invalid file descriptor 1048565 in syscall close() ==45863== Warning: invalid file descriptor 1048566 in syscall close() ==45863== Warning: invalid file descriptor 1048567 in syscall close() ==45863== Use --log-fd= to select an alternative log fd. ==45863== Warning: invalid file descriptor 1048568 in syscall close() ==45863== Warning: invalid file descriptor 1048569 in syscall close() ==45868== Warning: invalid file descriptor 1048564 in syscall close() ==45868== Warning: invalid file descriptor 1048565 in syscall close() ==45868== Warning: invalid file descriptor 1048566 in syscall close() ==45868== Warning: invalid file descriptor 1048567 in syscall close() ==45868== Use --log-fd= to select an alternative log fd. ==45868== Warning: invalid file descriptor 1048568 in syscall close() ==45868== Warning: invalid file descriptor 1048569 in syscall close() ==45874== Warning: invalid file descriptor 1048564 in syscall close() ==45874== Warning: invalid file descriptor 1048565 in syscall close() ==45874== Warning: invalid file descriptor 1048566 in syscall close() ==45874== Warning: invalid file descriptor 1048567 in syscall close() ==45874== Use --log-fd= to select an alternative log fd. ==45874== Warning: invalid file descriptor 1048568 in syscall close() ==45874== Warning: invalid file descriptor 1048569 in syscall close() ==44518== ==44518== HEAP SUMMARY: ==44518== in use at exit: 1,718,292 bytes in 1,321 blocks ==44518== total heap usage: 31,396 allocs, 30,075 frees, 38,295,355 bytes allocated ==44518== ==44518== LEAK SUMMARY: ==44518== definitely lost: 0 bytes in 0 blocks ==44518== indirectly lost: 0 bytes in 0 blocks ==44518== possibly lost: 178,943 bytes in 97 blocks ==44518== still reachable: 1,539,349 bytes in 1,224 blocks ==44518== suppressed: 0 bytes in 0 blocks ==44518== Rerun with --leak-check=full to see details of leaked memory ==44518== ==44518== For counts of detected and suppressed errors, rerun with: -v ==44518== 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.