!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ErcolessiAdams_1994_Al__MO_123629422045_005 Supported species : Al random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = -65.44062246720658 Forces: 1 -1.02347005e+00 -1.38051166e+00 -2.10957596e+00 2 -1.24640559e+00 2.60751405e+00 -1.31899967e+00 3 1.97428223e+00 -1.31977256e+00 2.08884400e+00 4 -6.14304459e-01 2.24173979e+00 1.69179547e+00 5 1.28079794e+00 -2.14456672e+00 1.45274639e-01 6 6.09361083e-01 1.55974181e+00 -1.32231233e+00 7 1.40182646e+00 -6.28951733e+00 -4.90279528e+00 8 -4.03834112e+00 -2.40717164e+00 -6.69254143e-01 9 -2.16990655e+00 -1.99121384e+00 -3.11440605e+00 10 -1.04895575e+00 3.74327738e+00 -4.03735543e+00 11 -1.09108809e+00 -3.40569923e+00 4.52670078e+00 12 -7.50181482e-01 1.60187237e+00 1.59710070e+00 13 -1.18238804e+00 -3.19810344e+00 -7.85098524e+00 14 5.79651582e-01 1.12159716e+00 -2.53535836e-01 15 7.04791528e+00 -1.22392481e+00 1.78060180e+00 16 1.78752121e+00 5.49475963e+00 3.11797587e+00 17 -1.51555313e+00 -9.33851337e-01 -1.88373306e+00 18 4.11028462e-01 2.84551091e+00 -3.59419381e+00 19 1.81293548e+00 -2.80663408e+00 2.31673946e+00 20 -1.02315827e+00 1.99372884e+00 1.33426645e+00 21 -3.48369353e+00 -1.08704013e+00 1.04936994e+00 22 2.67834677e+00 5.08807475e+00 4.77522935e+00 23 4.53827389e-01 3.68369615e-01 7.78032561e-01 24 8.54581386e-01 -5.47755267e-01 1.17974555e+00 25 -1.92289783e+00 -2.78580948e+00 -2.07229077e+00 26 -1.31633237e+00 3.54757304e+00 -2.68217045e+00 27 2.76820991e+00 -6.73172517e+00 2.85300027e+00 28 -4.66425229e+00 4.87506736e+00 1.22667408e+00 29 -1.90944887e+00 -1.65665797e+00 1.10095785e+00 30 5.10664355e-01 2.03694578e+00 3.64023477e-01 31 3.11621917e+00 -1.80349092e+00 1.70393404e+00 32 1.71320871e+00 2.58767308e+00 2.18134174e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = -65.44062246720658 Forces: 1 -1.02347005e+00 -1.38051166e+00 -2.10957596e+00 2 -1.24640559e+00 2.60751405e+00 -1.31899967e+00 3 1.97428223e+00 -1.31977256e+00 2.08884400e+00 4 -6.14304459e-01 2.24173979e+00 1.69179547e+00 5 1.28079794e+00 -2.14456672e+00 1.45274639e-01 6 6.09361083e-01 1.55974181e+00 -1.32231233e+00 7 1.40182646e+00 -6.28951733e+00 -4.90279528e+00 8 -4.03834112e+00 -2.40717164e+00 -6.69254143e-01 9 -2.16990655e+00 -1.99121384e+00 -3.11440605e+00 10 -1.04895575e+00 3.74327738e+00 -4.03735543e+00 11 -1.09108809e+00 -3.40569923e+00 4.52670078e+00 12 -7.50181482e-01 1.60187237e+00 1.59710070e+00 13 -1.18238804e+00 -3.19810344e+00 -7.85098524e+00 14 5.79651582e-01 1.12159716e+00 -2.53535836e-01 15 7.04791528e+00 -1.22392481e+00 1.78060180e+00 16 1.78752121e+00 5.49475963e+00 3.11797587e+00 17 -1.51555313e+00 -9.33851337e-01 -1.88373306e+00 18 4.11028462e-01 2.84551091e+00 -3.59419381e+00 19 1.81293548e+00 -2.80663408e+00 2.31673946e+00 20 -1.02315827e+00 1.99372884e+00 1.33426645e+00 21 -3.48369353e+00 -1.08704013e+00 1.04936994e+00 22 2.67834677e+00 5.08807475e+00 4.77522935e+00 23 4.53827389e-01 3.68369615e-01 7.78032561e-01 24 8.54581386e-01 -5.47755267e-01 1.17974555e+00 25 -1.92289783e+00 -2.78580948e+00 -2.07229077e+00 26 -1.31633237e+00 3.54757304e+00 -2.68217045e+00 27 2.76820991e+00 -6.73172517e+00 2.85300027e+00 28 -4.66425229e+00 4.87506736e+00 1.22667408e+00 29 -1.90944887e+00 -1.65665797e+00 1.10095785e+00 30 5.10664355e-01 2.03694578e+00 3.64023477e-01 31 3.11621917e+00 -1.80349092e+00 1.70393404e+00 32 1.71320871e+00 2.58767308e+00 2.18134174e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==22924== Memcheck, a memory error detector ==22924== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==22924== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==22924== Command: python runner2.py EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 ==22924== ==23624== Warning: invalid file descriptor 1048564 in syscall close() ==23624== Warning: invalid file descriptor 1048565 in syscall close() ==23624== Warning: invalid file descriptor 1048566 in syscall close() ==23624== Warning: invalid file descriptor 1048567 in syscall close() ==23624== Use --log-fd= to select an alternative log fd. ==23624== Warning: invalid file descriptor 1048568 in syscall close() ==23624== Warning: invalid file descriptor 1048569 in syscall close() ==23625== Warning: invalid file descriptor 1048564 in syscall close() ==23625== Warning: invalid file descriptor 1048565 in syscall close() ==23625== Warning: invalid file descriptor 1048566 in syscall close() ==23625== Warning: invalid file descriptor 1048567 in syscall close() ==23625== Use --log-fd= to select an alternative log fd. ==23625== Warning: invalid file descriptor 1048568 in syscall close() ==23625== Warning: invalid file descriptor 1048569 in syscall close() ==23631== Warning: invalid file descriptor 1048564 in syscall close() ==23631== Warning: invalid file descriptor 1048565 in syscall close() ==23631== Warning: invalid file descriptor 1048566 in syscall close() ==23631== Warning: invalid file descriptor 1048567 in syscall close() ==23631== Use --log-fd= to select an alternative log fd. ==23631== Warning: invalid file descriptor 1048568 in syscall close() ==23631== Warning: invalid file descriptor 1048569 in syscall close() ==23632== Warning: invalid file descriptor 1048564 in syscall close() ==23632== Warning: invalid file descriptor 1048565 in syscall close() ==23632== Warning: invalid file descriptor 1048566 in syscall close() ==23632== Warning: invalid file descriptor 1048567 in syscall close() ==23632== Use --log-fd= to select an alternative log fd. ==23632== Warning: invalid file descriptor 1048568 in syscall close() ==23632== Warning: invalid file descriptor 1048569 in syscall close() ==23633== Warning: invalid file descriptor 1048564 in syscall close() ==23633== Warning: invalid file descriptor 1048565 in syscall close() ==23633== Warning: invalid file descriptor 1048566 in syscall close() ==23633== Warning: invalid file descriptor 1048567 in syscall close() ==23633== Use --log-fd= to select an alternative log fd. ==23633== Warning: invalid file descriptor 1048568 in syscall close() ==23633== Warning: invalid file descriptor 1048569 in syscall close() ==23634== Warning: invalid file descriptor 1048564 in syscall close() ==23634== Warning: invalid file descriptor 1048565 in syscall close() ==23634== Warning: invalid file descriptor 1048566 in syscall close() ==23634== Warning: invalid file descriptor 1048567 in syscall close() ==23634== Use --log-fd= to select an alternative log fd. ==23634== Warning: invalid file descriptor 1048568 in syscall close() ==23634== Warning: invalid file descriptor 1048569 in syscall close() ==22924== ==22924== HEAP SUMMARY: ==22924== in use at exit: 1,718,292 bytes in 1,321 blocks ==22924== total heap usage: 34,314 allocs, 32,993 frees, 45,907,019 bytes allocated ==22924== ==22924== LEAK SUMMARY: ==22924== definitely lost: 0 bytes in 0 blocks ==22924== indirectly lost: 0 bytes in 0 blocks ==22924== possibly lost: 178,943 bytes in 97 blocks ==22924== still reachable: 1,539,349 bytes in 1,224 blocks ==22924== suppressed: 0 bytes in 0 blocks ==22924== Rerun with --leak-check=full to see details of leaked memory ==22924== ==22924== For counts of detected and suppressed errors, rerun with: -v ==22924== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 11301 from 614) ================================================================================ 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.