!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 Supported species : Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.56204136997127 Forces: 1 -5.85082824e+00 -1.52696906e+01 -1.22820671e+01 2 -4.93650598e+00 7.43729109e+00 -1.28960444e+01 3 3.05546221e+00 -1.51517477e+01 -3.39965933e+00 4 -1.18895320e+01 8.26410357e+00 7.07256915e+00 5 2.24508561e+00 -1.74623260e+01 -7.49384108e+00 6 1.03476516e+01 2.80481026e+00 -1.16807713e+01 7 1.03821769e+01 -2.45535032e+01 -1.53083735e+01 8 -9.76098155e+00 -1.03339363e+01 1.80401343e+00 9 -1.01542364e+01 -1.06007794e+01 -1.72373319e+01 10 9.42257013e+00 1.74851611e+01 -1.49194718e+01 11 2.83614919e+00 -1.15996709e+01 -1.27037000e+01 12 -1.77814556e+01 1.81606828e+01 4.07622720e+00 13 -8.93449556e+00 -4.93403460e+00 -3.78210281e+01 14 9.69152117e+00 1.13005454e+01 -8.63325130e+00 15 3.53389893e+01 -4.38069452e+00 5.18359700e+00 16 1.11485805e+00 3.27752173e+01 1.59991509e+00 17 -1.89063064e+01 -1.16831416e+01 -4.70646453e+00 18 5.62308564e+00 7.88988438e+00 1.88985218e+00 19 7.07874770e+00 -1.42843350e+01 1.14594390e+01 20 -9.43915374e+00 8.38414932e+00 1.07302473e+01 21 -1.05912351e+01 -1.35734066e+01 6.74394114e+00 22 1.99807405e+01 1.66544123e+01 1.32102344e+01 23 5.70181734e+00 -3.39057059e+00 1.02259219e+01 24 1.73141957e+00 -1.87871092e-02 8.96051784e+00 25 -2.80877456e+01 -5.23024584e+00 1.63346582e+01 26 -5.80407121e+00 2.60095489e+01 -3.95323698e+00 27 3.02994387e+00 -2.30852083e+01 1.45765642e+01 28 -2.20160739e+01 1.68051195e+01 5.51187056e+00 29 -4.00853419e-01 -1.19960514e+01 9.94691511e+00 30 1.22368697e+01 1.63519955e+01 1.35695042e+00 31 1.69401840e+01 -8.96083928e+00 1.46238141e+01 32 7.79620226e+00 1.61860475e+01 1.77279931e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.56204136997127 Forces: 1 -5.85082824e+00 -1.52696906e+01 -1.22820671e+01 2 -4.93650598e+00 7.43729109e+00 -1.28960444e+01 3 3.05546221e+00 -1.51517477e+01 -3.39965933e+00 4 -1.18895320e+01 8.26410357e+00 7.07256915e+00 5 2.24508561e+00 -1.74623260e+01 -7.49384108e+00 6 1.03476516e+01 2.80481026e+00 -1.16807713e+01 7 1.03821769e+01 -2.45535032e+01 -1.53083735e+01 8 -9.76098155e+00 -1.03339363e+01 1.80401343e+00 9 -1.01542364e+01 -1.06007794e+01 -1.72373319e+01 10 9.42257013e+00 1.74851611e+01 -1.49194718e+01 11 2.83614919e+00 -1.15996709e+01 -1.27037000e+01 12 -1.77814556e+01 1.81606828e+01 4.07622720e+00 13 -8.93449556e+00 -4.93403460e+00 -3.78210281e+01 14 9.69152117e+00 1.13005454e+01 -8.63325130e+00 15 3.53389893e+01 -4.38069452e+00 5.18359700e+00 16 1.11485805e+00 3.27752173e+01 1.59991509e+00 17 -1.89063064e+01 -1.16831416e+01 -4.70646453e+00 18 5.62308564e+00 7.88988438e+00 1.88985218e+00 19 7.07874770e+00 -1.42843350e+01 1.14594390e+01 20 -9.43915374e+00 8.38414932e+00 1.07302473e+01 21 -1.05912351e+01 -1.35734066e+01 6.74394114e+00 22 1.99807405e+01 1.66544123e+01 1.32102344e+01 23 5.70181734e+00 -3.39057059e+00 1.02259219e+01 24 1.73141957e+00 -1.87871092e-02 8.96051784e+00 25 -2.80877456e+01 -5.23024584e+00 1.63346582e+01 26 -5.80407121e+00 2.60095489e+01 -3.95323698e+00 27 3.02994387e+00 -2.30852083e+01 1.45765642e+01 28 -2.20160739e+01 1.68051195e+01 5.51187056e+00 29 -4.00853419e-01 -1.19960514e+01 9.94691511e+00 30 1.22368697e+01 1.63519955e+01 1.35695042e+00 31 1.69401840e+01 -8.96083928e+00 1.46238141e+01 32 7.79620226e+00 1.61860475e+01 1.77279931e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==65640== Memcheck, a memory error detector ==65640== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==65640== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==65640== Command: python runner2.py EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 ==65640== ==67475== Warning: invalid file descriptor 1048564 in syscall close() ==67475== Warning: invalid file descriptor 1048565 in syscall close() ==67475== Warning: invalid file descriptor 1048566 in syscall close() ==67475== Warning: invalid file descriptor 1048567 in syscall close() ==67475== Use --log-fd= to select an alternative log fd. ==67475== Warning: invalid file descriptor 1048568 in syscall close() ==67475== Warning: invalid file descriptor 1048569 in syscall close() ==67484== Warning: invalid file descriptor 1048564 in syscall close() ==67484== Warning: invalid file descriptor 1048565 in syscall close() ==67484== Warning: invalid file descriptor 1048566 in syscall close() ==67484== Warning: invalid file descriptor 1048567 in syscall close() ==67484== Use --log-fd= to select an alternative log fd. ==67484== Warning: invalid file descriptor 1048568 in syscall close() ==67484== Warning: invalid file descriptor 1048569 in syscall close() ==67604== Warning: invalid file descriptor 1048564 in syscall close() ==67604== Warning: invalid file descriptor 1048565 in syscall close() ==67604== Warning: invalid file descriptor 1048566 in syscall close() ==67604== Warning: invalid file descriptor 1048567 in syscall close() ==67604== Use --log-fd= to select an alternative log fd. ==67604== Warning: invalid file descriptor 1048568 in syscall close() ==67604== Warning: invalid file descriptor 1048569 in syscall close() ==67609== Warning: invalid file descriptor 1048564 in syscall close() ==67609== Warning: invalid file descriptor 1048565 in syscall close() ==67609== Warning: invalid file descriptor 1048566 in syscall close() ==67609== Warning: invalid file descriptor 1048567 in syscall close() ==67609== Use --log-fd= to select an alternative log fd. ==67609== Warning: invalid file descriptor 1048568 in syscall close() ==67609== Warning: invalid file descriptor 1048569 in syscall close() ==67613== Warning: invalid file descriptor 1048564 in syscall close() ==67613== Warning: invalid file descriptor 1048565 in syscall close() ==67613== Warning: invalid file descriptor 1048566 in syscall close() ==67613== Warning: invalid file descriptor 1048567 in syscall close() ==67613== Use --log-fd= to select an alternative log fd. ==67613== Warning: invalid file descriptor 1048568 in syscall close() ==67613== Warning: invalid file descriptor 1048569 in syscall close() ==67620== Warning: invalid file descriptor 1048564 in syscall close() ==67620== Warning: invalid file descriptor 1048565 in syscall close() ==67620== Warning: invalid file descriptor 1048566 in syscall close() ==67620== Warning: invalid file descriptor 1048567 in syscall close() ==67620== Use --log-fd= to select an alternative log fd. ==67620== Warning: invalid file descriptor 1048568 in syscall close() ==67620== Warning: invalid file descriptor 1048569 in syscall close() ==65640== ==65640== HEAP SUMMARY: ==65640== in use at exit: 1,718,292 bytes in 1,321 blocks ==65640== total heap usage: 31,120 allocs, 29,799 frees, 42,969,157 bytes allocated ==65640== ==65640== LEAK SUMMARY: ==65640== definitely lost: 0 bytes in 0 blocks ==65640== indirectly lost: 0 bytes in 0 blocks ==65640== possibly lost: 178,943 bytes in 97 blocks ==65640== still reachable: 1,539,349 bytes in 1,224 blocks ==65640== suppressed: 0 bytes in 0 blocks ==65640== Rerun with --leak-check=full to see details of leaked memory ==65640== ==65640== For counts of detected and suppressed errors, rerun with: -v ==65640== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16358 from 611) ================================================================================ 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.