!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 Supported species : Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.095716719944241 Forces: 1 -2.52743866e+00 -6.00476992e+00 -6.34427564e+00 2 -8.67689377e+00 1.41813837e+01 -6.22174973e+00 3 2.78713088e+00 -7.66009864e+00 -1.71439336e+00 4 -4.68947465e+00 5.01962516e+00 2.10681730e+00 5 8.74528155e+00 -1.64733578e+01 -1.29035439e+00 6 4.08185271e+00 2.08864122e+00 -6.65394989e+00 7 3.43942733e+00 -2.11294968e+01 -1.83525432e+01 8 -9.81412257e+00 -9.70589043e+00 3.87983724e+00 9 -3.09674654e+00 -6.41601995e+00 -7.52289235e+00 10 -4.38910378e+00 8.90957096e+00 -1.16274712e+01 11 2.12049723e+00 -8.86004678e+00 -1.18995597e+01 12 -6.07754717e+00 9.30213075e+00 1.83264474e+00 13 -9.33114372e+00 -6.89522800e+00 -3.09958459e+01 14 5.02076107e+00 6.81498751e+00 -3.99461019e+00 15 2.84061980e+01 -1.55410027e+00 1.12315861e+01 16 4.97411485e+00 2.19445220e+01 9.55643317e+00 17 -1.23457313e+01 -7.57778399e+00 -2.84802189e+00 18 7.39659879e+00 8.17292636e+00 2.11090276e+00 19 4.16904945e+00 -8.82588062e+00 5.54036328e+00 20 -4.22288422e+00 5.77196142e+00 5.69461240e+00 21 -1.08667947e+01 -6.29266646e+00 4.34463035e+00 22 1.26727784e+01 1.84473522e+01 1.44258437e+01 23 3.33804373e+00 -8.35030724e-01 6.42934308e+00 24 2.45563797e+00 2.86013841e+00 2.48629717e+00 25 -1.73755330e+01 -3.25622062e+00 9.76077633e+00 26 -4.35378193e+00 1.60300626e+01 -5.22960899e+00 27 8.94236627e+00 -2.40642627e+01 8.15175427e+00 28 -1.96351812e+01 1.69736256e+01 3.39307045e+00 29 -2.29198022e+00 -1.09229535e+01 5.62675142e+00 30 5.54850830e+00 1.11056983e+01 -4.89910752e+00 31 9.55468059e+00 -1.14713485e+01 1.18307584e+01 32 6.04143028e+00 1.03225294e+01 1.11919618e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.095716719944241 Forces: 1 -2.52743866e+00 -6.00476992e+00 -6.34427564e+00 2 -8.67689377e+00 1.41813837e+01 -6.22174973e+00 3 2.78713088e+00 -7.66009864e+00 -1.71439336e+00 4 -4.68947465e+00 5.01962516e+00 2.10681730e+00 5 8.74528155e+00 -1.64733578e+01 -1.29035439e+00 6 4.08185271e+00 2.08864122e+00 -6.65394989e+00 7 3.43942733e+00 -2.11294968e+01 -1.83525432e+01 8 -9.81412257e+00 -9.70589043e+00 3.87983724e+00 9 -3.09674654e+00 -6.41601995e+00 -7.52289235e+00 10 -4.38910378e+00 8.90957096e+00 -1.16274712e+01 11 2.12049723e+00 -8.86004678e+00 -1.18995597e+01 12 -6.07754717e+00 9.30213075e+00 1.83264474e+00 13 -9.33114372e+00 -6.89522800e+00 -3.09958459e+01 14 5.02076107e+00 6.81498751e+00 -3.99461019e+00 15 2.84061980e+01 -1.55410027e+00 1.12315861e+01 16 4.97411485e+00 2.19445220e+01 9.55643317e+00 17 -1.23457313e+01 -7.57778399e+00 -2.84802189e+00 18 7.39659879e+00 8.17292636e+00 2.11090276e+00 19 4.16904945e+00 -8.82588062e+00 5.54036328e+00 20 -4.22288422e+00 5.77196142e+00 5.69461240e+00 21 -1.08667947e+01 -6.29266646e+00 4.34463035e+00 22 1.26727784e+01 1.84473522e+01 1.44258437e+01 23 3.33804373e+00 -8.35030724e-01 6.42934308e+00 24 2.45563797e+00 2.86013841e+00 2.48629717e+00 25 -1.73755330e+01 -3.25622062e+00 9.76077633e+00 26 -4.35378193e+00 1.60300626e+01 -5.22960899e+00 27 8.94236627e+00 -2.40642627e+01 8.15175427e+00 28 -1.96351812e+01 1.69736256e+01 3.39307045e+00 29 -2.29198022e+00 -1.09229535e+01 5.62675142e+00 30 5.54850830e+00 1.11056983e+01 -4.89910752e+00 31 9.55468059e+00 -1.14713485e+01 1.18307584e+01 32 6.04143028e+00 1.03225294e+01 1.11919618e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26229== Memcheck, a memory error detector ==26229== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==26229== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==26229== Command: python runner2.py EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 ==26229== ==28218== Warning: invalid file descriptor 1048564 in syscall close() ==28218== Warning: invalid file descriptor 1048565 in syscall close() ==28218== Warning: invalid file descriptor 1048566 in syscall close() ==28218== Warning: invalid file descriptor 1048567 in syscall close() ==28218== Use --log-fd= to select an alternative log fd. ==28218== Warning: invalid file descriptor 1048568 in syscall close() ==28218== Warning: invalid file descriptor 1048569 in syscall close() ==28220== Warning: invalid file descriptor 1048564 in syscall close() ==28220== Warning: invalid file descriptor 1048565 in syscall close() ==28220== Warning: invalid file descriptor 1048566 in syscall close() ==28220== Warning: invalid file descriptor 1048567 in syscall close() ==28220== Use --log-fd= to select an alternative log fd. ==28220== Warning: invalid file descriptor 1048568 in syscall close() ==28220== Warning: invalid file descriptor 1048569 in syscall close() ==28314== Warning: invalid file descriptor 1048564 in syscall close() ==28314== Warning: invalid file descriptor 1048565 in syscall close() ==28314== Warning: invalid file descriptor 1048566 in syscall close() ==28314== Warning: invalid file descriptor 1048567 in syscall close() ==28314== Use --log-fd= to select an alternative log fd. ==28314== Warning: invalid file descriptor 1048568 in syscall close() ==28314== Warning: invalid file descriptor 1048569 in syscall close() ==28321== Warning: invalid file descriptor 1048564 in syscall close() ==28321== Warning: invalid file descriptor 1048565 in syscall close() ==28321== Warning: invalid file descriptor 1048566 in syscall close() ==28321== Warning: invalid file descriptor 1048567 in syscall close() ==28321== Use --log-fd= to select an alternative log fd. ==28321== Warning: invalid file descriptor 1048568 in syscall close() ==28321== Warning: invalid file descriptor 1048569 in syscall close() ==28322== Warning: invalid file descriptor 1048564 in syscall close() ==28322== Warning: invalid file descriptor 1048565 in syscall close() ==28322== Warning: invalid file descriptor 1048566 in syscall close() ==28322== Warning: invalid file descriptor 1048567 in syscall close() ==28322== Use --log-fd= to select an alternative log fd. ==28322== Warning: invalid file descriptor 1048568 in syscall close() ==28322== Warning: invalid file descriptor 1048569 in syscall close() ==28329== Warning: invalid file descriptor 1048564 in syscall close() ==28329== Warning: invalid file descriptor 1048565 in syscall close() ==28329== Warning: invalid file descriptor 1048566 in syscall close() ==28329== Warning: invalid file descriptor 1048567 in syscall close() ==28329== Use --log-fd= to select an alternative log fd. ==28329== Warning: invalid file descriptor 1048568 in syscall close() ==28329== Warning: invalid file descriptor 1048569 in syscall close() ==26229== ==26229== HEAP SUMMARY: ==26229== in use at exit: 1,718,308 bytes in 1,321 blocks ==26229== total heap usage: 31,220 allocs, 29,899 frees, 39,118,702 bytes allocated ==26229== ==26229== LEAK SUMMARY: ==26229== definitely lost: 0 bytes in 0 blocks ==26229== indirectly lost: 0 bytes in 0 blocks ==26229== possibly lost: 178,943 bytes in 97 blocks ==26229== still reachable: 1,539,365 bytes in 1,224 blocks ==26229== suppressed: 0 bytes in 0 blocks ==26229== Rerun with --leak-check=full to see details of leaked memory ==26229== ==26229== For counts of detected and suppressed errors, rerun with: -v ==26229== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16371 from 612) ================================================================================ 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.