!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2016D_User01__MO_791486224463_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 = 11585.076984643487 Forces: 1 8.50602087e+00 2.66469365e+00 8.30084330e+00 2 -1.81555389e+02 9.57281883e+02 -5.55787563e+02 3 -5.06099901e+04 -7.81621262e+04 -3.04816155e+04 4 -5.04840623e+01 -1.26958107e+02 5.82515131e+01 5 -3.61477552e+02 -1.22518578e+03 3.74905045e+02 6 3.26807436e+00 1.77364633e+00 -4.83002473e+00 7 -9.88954415e+02 -2.51894623e+04 -7.94010695e+01 8 1.23774914e+03 2.53551483e+04 1.53797904e+02 9 -1.33108877e+02 -1.64253449e+00 -7.16218824e+02 10 -3.61267788e+03 3.54504384e+03 -8.64377009e+03 11 8.42734551e+02 -1.01581315e+03 -1.82382472e+03 12 -6.37385816e+02 2.58861519e+02 -8.40323860e+00 13 -1.21782153e+03 -1.26618476e+03 -9.37705588e+02 14 1.37237239e+03 1.66369687e+03 -4.57562697e+03 15 -1.48370775e+01 -5.68912997e+02 3.17241834e+03 16 4.24176833e+03 -2.91368995e+03 8.67099020e+03 17 -1.14709054e+02 -2.02093602e+01 1.37118344e+02 18 5.07302273e+04 7.81876050e+04 3.03388048e+04 19 8.32542652e+00 -4.51073163e+01 -2.18368751e+01 20 -2.01390138e+01 3.10177496e+01 6.32802503e+00 21 -2.51500479e+01 -1.40903728e+00 5.32247810e+00 22 3.23294961e+02 -8.71861641e-01 1.74523890e+02 23 6.94208772e+00 -1.15170190e+00 8.66707857e+00 24 1.47956263e+01 1.56480733e+01 1.80816440e+00 25 -7.30615752e+02 2.19940161e+02 2.35173643e+03 26 1.26724260e+03 3.22142762e+03 -3.79654486e+03 27 6.15912899e+03 -9.10041556e+03 -2.49676635e+03 28 -8.94596312e+03 6.59729375e+03 4.68381875e+03 29 -3.82911935e+03 -5.23509310e+03 1.16415878e+03 30 3.68359020e+03 5.50064283e+03 1.13158265e+03 31 7.62899384e+00 -9.25769091e-01 -7.18237099e+00 32 1.56641433e+03 -6.82886429e+02 1.70698082e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11585.076984643487 Forces: 1 8.50602087e+00 2.66469365e+00 8.30084330e+00 2 -1.81555389e+02 9.57281883e+02 -5.55787563e+02 3 -5.06099901e+04 -7.81621262e+04 -3.04816155e+04 4 -5.04840623e+01 -1.26958107e+02 5.82515131e+01 5 -3.61477552e+02 -1.22518578e+03 3.74905045e+02 6 3.26807436e+00 1.77364633e+00 -4.83002473e+00 7 -9.88954415e+02 -2.51894623e+04 -7.94010695e+01 8 1.23774914e+03 2.53551483e+04 1.53797904e+02 9 -1.33108877e+02 -1.64253449e+00 -7.16218824e+02 10 -3.61267788e+03 3.54504384e+03 -8.64377009e+03 11 8.42734551e+02 -1.01581315e+03 -1.82382472e+03 12 -6.37385816e+02 2.58861519e+02 -8.40323860e+00 13 -1.21782153e+03 -1.26618476e+03 -9.37705588e+02 14 1.37237239e+03 1.66369687e+03 -4.57562697e+03 15 -1.48370775e+01 -5.68912997e+02 3.17241834e+03 16 4.24176833e+03 -2.91368995e+03 8.67099020e+03 17 -1.14709054e+02 -2.02093602e+01 1.37118344e+02 18 5.07302273e+04 7.81876050e+04 3.03388048e+04 19 8.32542652e+00 -4.51073163e+01 -2.18368751e+01 20 -2.01390138e+01 3.10177496e+01 6.32802503e+00 21 -2.51500479e+01 -1.40903728e+00 5.32247810e+00 22 3.23294961e+02 -8.71861641e-01 1.74523890e+02 23 6.94208772e+00 -1.15170190e+00 8.66707857e+00 24 1.47956263e+01 1.56480733e+01 1.80816440e+00 25 -7.30615752e+02 2.19940161e+02 2.35173643e+03 26 1.26724260e+03 3.22142762e+03 -3.79654486e+03 27 6.15912899e+03 -9.10041556e+03 -2.49676635e+03 28 -8.94596312e+03 6.59729375e+03 4.68381875e+03 29 -3.82911935e+03 -5.23509310e+03 1.16415878e+03 30 3.68359020e+03 5.50064283e+03 1.13158265e+03 31 7.62899384e+00 -9.25769091e-01 -7.18237099e+00 32 1.56641433e+03 -6.82886429e+02 1.70698082e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==5929== Memcheck, a memory error detector ==5929== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==5929== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==5929== Command: python runner2.py TIDP_RajanWarnerCurtin_2016D_User01__MO_791486224463_000 ==5929== ==7108== Warning: invalid file descriptor 1048564 in syscall close() ==7108== Warning: invalid file descriptor 1048565 in syscall close() ==7108== Warning: invalid file descriptor 1048566 in syscall close() ==7108== Warning: invalid file descriptor 1048567 in syscall close() ==7108== Use --log-fd= to select an alternative log fd. ==7108== Warning: invalid file descriptor 1048568 in syscall close() ==7108== Warning: invalid file descriptor 1048569 in syscall close() ==7109== Warning: invalid file descriptor 1048564 in syscall close() ==7109== Warning: invalid file descriptor 1048565 in syscall close() ==7109== Warning: invalid file descriptor 1048566 in syscall close() ==7109== Warning: invalid file descriptor 1048567 in syscall close() ==7109== Use --log-fd= to select an alternative log fd. ==7109== Warning: invalid file descriptor 1048568 in syscall close() ==7109== Warning: invalid file descriptor 1048569 in syscall close() ==7111== Warning: invalid file descriptor 1048564 in syscall close() ==7111== Warning: invalid file descriptor 1048565 in syscall close() ==7111== Warning: invalid file descriptor 1048566 in syscall close() ==7111== Warning: invalid file descriptor 1048567 in syscall close() ==7111== Use --log-fd= to select an alternative log fd. ==7111== Warning: invalid file descriptor 1048568 in syscall close() ==7111== Warning: invalid file descriptor 1048569 in syscall close() ==7113== Warning: invalid file descriptor 1048564 in syscall close() ==7113== Warning: invalid file descriptor 1048565 in syscall close() ==7113== Warning: invalid file descriptor 1048566 in syscall close() ==7113== Warning: invalid file descriptor 1048567 in syscall close() ==7113== Use --log-fd= to select an alternative log fd. ==7113== Warning: invalid file descriptor 1048568 in syscall close() ==7113== Warning: invalid file descriptor 1048569 in syscall close() ==7115== Warning: invalid file descriptor 1048564 in syscall close() ==7115== Warning: invalid file descriptor 1048565 in syscall close() ==7115== Warning: invalid file descriptor 1048566 in syscall close() ==7115== Warning: invalid file descriptor 1048567 in syscall close() ==7115== Use --log-fd= to select an alternative log fd. ==7115== Warning: invalid file descriptor 1048568 in syscall close() ==7115== Warning: invalid file descriptor 1048569 in syscall close() ==7117== Warning: invalid file descriptor 1048564 in syscall close() ==7117== Warning: invalid file descriptor 1048565 in syscall close() ==7117== Warning: invalid file descriptor 1048566 in syscall close() ==7117== Warning: invalid file descriptor 1048567 in syscall close() ==7117== Use --log-fd= to select an alternative log fd. ==7117== Warning: invalid file descriptor 1048568 in syscall close() ==7117== Warning: invalid file descriptor 1048569 in syscall close() ==5929== ==5929== HEAP SUMMARY: ==5929== in use at exit: 1,718,292 bytes in 1,321 blocks ==5929== total heap usage: 31,373 allocs, 30,052 frees, 38,090,119 bytes allocated ==5929== ==5929== LEAK SUMMARY: ==5929== definitely lost: 0 bytes in 0 blocks ==5929== indirectly lost: 0 bytes in 0 blocks ==5929== possibly lost: 178,943 bytes in 97 blocks ==5929== still reachable: 1,539,349 bytes in 1,224 blocks ==5929== suppressed: 0 bytes in 0 blocks ==5929== Rerun with --leak-check=full to see details of leaked memory ==5929== ==5929== For counts of detected and suppressed errors, rerun with: -v ==5929== 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.