!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : TIDP_RajanWarnerCurtin_2016B_User01__MO_217710069583_000 Supported species : user01 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = user01 (Configuration in file "config-F-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11581.23968445676 Forces: 1 7.38727384e+00 2.68628780e+00 7.61619330e+00 2 -1.82487455e+02 9.57486706e+02 -5.54382399e+02 3 -5.06098725e+04 -7.81622751e+04 -3.04816355e+04 4 -5.09813839e+01 -1.27178389e+02 5.72580960e+01 5 -3.59139826e+02 -1.22559211e+03 3.73622926e+02 6 1.60921291e+00 1.64830984e+00 -4.02383341e+00 7 -9.89148713e+02 -2.51886274e+04 -7.97648766e+01 8 1.23787263e+03 2.53531006e+04 1.53719649e+02 9 -1.32173502e+02 -2.35810922e+00 -7.15035979e+02 10 -3.61289584e+03 3.54538250e+03 -8.64339577e+03 11 8.43447759e+02 -1.01664634e+03 -1.82199821e+03 12 -6.37189951e+02 2.58749508e+02 -8.09297112e+00 13 -1.21583102e+03 -1.26624924e+03 -9.37290447e+02 14 1.37194780e+03 1.66335583e+03 -4.57547615e+03 15 -1.42426011e+01 -5.68042777e+02 3.17262404e+03 16 4.23997756e+03 -2.91401157e+03 8.66974007e+03 17 -1.14992471e+02 -2.09771948e+01 1.36424069e+02 18 5.07295890e+04 7.81899561e+04 3.03384351e+04 19 9.63017214e+00 -4.51153940e+01 -2.13063366e+01 20 -2.05529696e+01 3.16980748e+01 6.59502179e+00 21 -2.56701579e+01 -1.61966502e+00 4.68901821e+00 22 3.23273888e+02 -8.78601099e-01 1.74375780e+02 23 6.53984880e+00 -8.78150807e-01 8.66036875e+00 24 1.50287943e+01 1.65922405e+01 2.39988769e+00 25 -7.28984607e+02 2.19850046e+02 2.34998984e+03 26 1.26665571e+03 3.22146957e+03 -3.79642010e+03 27 6.15968333e+03 -9.09975307e+03 -2.49693333e+03 28 -8.94696225e+03 6.59666453e+03 4.68473157e+03 29 -3.82914842e+03 -5.23456438e+03 1.16216817e+03 30 3.68281819e+03 5.50012731e+03 1.13266633e+03 31 7.80922809e+00 -9.14569524e-01 -6.71088446e+00 32 1.56700334e+03 -6.83085548e+02 1.70675065e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11581.23968445676 Forces: 1 7.38727384e+00 2.68628780e+00 7.61619330e+00 2 -1.82487455e+02 9.57486706e+02 -5.54382399e+02 3 -5.06098725e+04 -7.81622751e+04 -3.04816355e+04 4 -5.09813839e+01 -1.27178389e+02 5.72580960e+01 5 -3.59139826e+02 -1.22559211e+03 3.73622926e+02 6 1.60921291e+00 1.64830984e+00 -4.02383341e+00 7 -9.89148713e+02 -2.51886274e+04 -7.97648766e+01 8 1.23787263e+03 2.53531006e+04 1.53719649e+02 9 -1.32173502e+02 -2.35810922e+00 -7.15035979e+02 10 -3.61289584e+03 3.54538250e+03 -8.64339577e+03 11 8.43447759e+02 -1.01664634e+03 -1.82199821e+03 12 -6.37189951e+02 2.58749508e+02 -8.09297112e+00 13 -1.21583102e+03 -1.26624924e+03 -9.37290447e+02 14 1.37194780e+03 1.66335583e+03 -4.57547615e+03 15 -1.42426011e+01 -5.68042777e+02 3.17262404e+03 16 4.23997756e+03 -2.91401157e+03 8.66974007e+03 17 -1.14992471e+02 -2.09771948e+01 1.36424069e+02 18 5.07295890e+04 7.81899561e+04 3.03384351e+04 19 9.63017214e+00 -4.51153940e+01 -2.13063366e+01 20 -2.05529696e+01 3.16980748e+01 6.59502179e+00 21 -2.56701579e+01 -1.61966502e+00 4.68901821e+00 22 3.23273888e+02 -8.78601099e-01 1.74375780e+02 23 6.53984880e+00 -8.78150807e-01 8.66036875e+00 24 1.50287943e+01 1.65922405e+01 2.39988769e+00 25 -7.28984607e+02 2.19850046e+02 2.34998984e+03 26 1.26665571e+03 3.22146957e+03 -3.79642010e+03 27 6.15968333e+03 -9.09975307e+03 -2.49693333e+03 28 -8.94696225e+03 6.59666453e+03 4.68473157e+03 29 -3.82914842e+03 -5.23456438e+03 1.16216817e+03 30 3.68281819e+03 5.50012731e+03 1.13266633e+03 31 7.80922809e+00 -9.14569524e-01 -6.71088446e+00 32 1.56700334e+03 -6.83085548e+02 1.70675065e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3711== Memcheck, a memory error detector ==3711== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3711== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==3711== Command: python runner2.py TIDP_RajanWarnerCurtin_2016B_User01__MO_217710069583_000 ==3711== ==6587== Warning: invalid file descriptor 1048564 in syscall close() ==6587== Warning: invalid file descriptor 1048565 in syscall close() ==6587== Warning: invalid file descriptor 1048566 in syscall close() ==6587== Warning: invalid file descriptor 1048567 in syscall close() ==6587== Use --log-fd= to select an alternative log fd. ==6587== Warning: invalid file descriptor 1048568 in syscall close() ==6587== Warning: invalid file descriptor 1048569 in syscall close() ==6592== Warning: invalid file descriptor 1048564 in syscall close() ==6592== Warning: invalid file descriptor 1048565 in syscall close() ==6592== Warning: invalid file descriptor 1048566 in syscall close() ==6592== Warning: invalid file descriptor 1048567 in syscall close() ==6592== Use --log-fd= to select an alternative log fd. ==6592== Warning: invalid file descriptor 1048568 in syscall close() ==6592== Warning: invalid file descriptor 1048569 in syscall close() ==6671== Warning: invalid file descriptor 1048564 in syscall close() ==6671== Warning: invalid file descriptor 1048565 in syscall close() ==6671== Warning: invalid file descriptor 1048566 in syscall close() ==6671== Warning: invalid file descriptor 1048567 in syscall close() ==6671== Use --log-fd= to select an alternative log fd. ==6671== Warning: invalid file descriptor 1048568 in syscall close() ==6671== Warning: invalid file descriptor 1048569 in syscall close() ==6676== Warning: invalid file descriptor 1048564 in syscall close() ==6676== Warning: invalid file descriptor 1048565 in syscall close() ==6676== Warning: invalid file descriptor 1048566 in syscall close() ==6676== Warning: invalid file descriptor 1048567 in syscall close() ==6676== Use --log-fd= to select an alternative log fd. ==6676== Warning: invalid file descriptor 1048568 in syscall close() ==6676== Warning: invalid file descriptor 1048569 in syscall close() ==6683== Warning: invalid file descriptor 1048564 in syscall close() ==6683== Warning: invalid file descriptor 1048565 in syscall close() ==6683== Warning: invalid file descriptor 1048566 in syscall close() ==6683== Warning: invalid file descriptor 1048567 in syscall close() ==6683== Use --log-fd= to select an alternative log fd. ==6683== Warning: invalid file descriptor 1048568 in syscall close() ==6683== Warning: invalid file descriptor 1048569 in syscall close() ==6687== Warning: invalid file descriptor 1048564 in syscall close() ==6687== Warning: invalid file descriptor 1048565 in syscall close() ==6687== Warning: invalid file descriptor 1048566 in syscall close() ==6687== Warning: invalid file descriptor 1048567 in syscall close() ==6687== Use --log-fd= to select an alternative log fd. ==6687== Warning: invalid file descriptor 1048568 in syscall close() ==6687== Warning: invalid file descriptor 1048569 in syscall close() ==3711== ==3711== HEAP SUMMARY: ==3711== in use at exit: 1,718,292 bytes in 1,321 blocks ==3711== total heap usage: 31,373 allocs, 30,052 frees, 38,090,311 bytes allocated ==3711== ==3711== LEAK SUMMARY: ==3711== definitely lost: 0 bytes in 0 blocks ==3711== indirectly lost: 0 bytes in 0 blocks ==3711== possibly lost: 178,943 bytes in 97 blocks ==3711== still reachable: 1,539,349 bytes in 1,224 blocks ==3711== suppressed: 0 bytes in 0 blocks ==3711== Rerun with --leak-check=full to see details of leaked memory ==3711== ==3711== For counts of detected and suppressed errors, rerun with: -v ==3711== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16342 from 601) ================================================================================ 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.