!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 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 = 383.16096939125197 Forces: 1 -1.53036900e+01 -2.28798686e+01 -2.71147935e+01 2 -2.32864776e+01 4.81454320e+01 -3.53368545e+01 3 1.63895165e+01 -3.40738778e+01 -2.73444098e+00 4 -1.90844509e+01 2.16960375e+01 1.24545469e+01 5 1.72583008e+01 -5.54348492e+01 -1.09281301e+00 6 2.04723194e+01 -1.53006080e+00 -2.44975941e+01 7 8.69685200e+00 -4.13248120e+01 -4.10575488e+01 8 -3.25504477e+01 -2.18866720e+01 5.63992276e+00 9 -1.30048080e+01 -1.74438681e+01 -4.22000571e+01 10 -2.83943256e+01 8.09128875e+01 -9.78577354e+01 11 -6.55213780e+00 -7.65803889e+01 1.51033215e+01 12 -3.79151770e+01 5.15311227e+01 -5.18230769e-01 13 1.55542715e+00 -2.41464912e+01 -8.51921586e+01 14 2.56179185e+01 2.41740866e+01 -2.10175063e+01 15 9.27449782e+01 -1.49795097e+01 2.55713407e+01 16 -1.41032571e+01 5.54435807e+01 6.54233577e+01 17 -4.56692162e+01 -2.82906165e+01 -1.77873717e+01 18 2.03887369e+01 4.16035472e+01 -1.63548818e+01 19 2.74752460e+01 -4.16044742e+01 3.17029861e+01 20 -2.63848124e+01 2.95454495e+01 2.93809562e+01 21 -4.70476467e+01 -3.87721280e+01 2.69428649e+01 22 6.47912379e+01 4.59855527e+01 2.53257783e+01 23 1.37015144e+01 -6.08592976e+00 2.23534707e+01 24 5.82954725e+00 7.90639935e+00 1.73367065e+01 25 -3.40724231e+01 -2.26977324e+01 2.57483216e+01 26 1.17770501e+00 5.61583399e+01 -2.75020101e+01 27 1.87863004e+01 -7.37779682e+01 3.03194297e+01 28 -7.14013468e+01 4.82917118e+01 2.13566203e+01 29 -1.24654186e+01 -3.67765218e+01 5.46204680e+00 30 3.22110823e+01 3.61457541e+01 -1.66425950e+00 31 3.84815690e+01 -2.32336995e+01 3.42941511e+01 32 2.16573840e+01 3.39795672e+01 4.75124346e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 383.16096939125197 Forces: 1 -1.53036900e+01 -2.28798686e+01 -2.71147935e+01 2 -2.32864776e+01 4.81454320e+01 -3.53368545e+01 3 1.63895165e+01 -3.40738778e+01 -2.73444098e+00 4 -1.90844509e+01 2.16960375e+01 1.24545469e+01 5 1.72583008e+01 -5.54348492e+01 -1.09281301e+00 6 2.04723194e+01 -1.53006080e+00 -2.44975941e+01 7 8.69685200e+00 -4.13248120e+01 -4.10575488e+01 8 -3.25504477e+01 -2.18866720e+01 5.63992276e+00 9 -1.30048080e+01 -1.74438681e+01 -4.22000571e+01 10 -2.83943256e+01 8.09128875e+01 -9.78577354e+01 11 -6.55213780e+00 -7.65803889e+01 1.51033215e+01 12 -3.79151770e+01 5.15311227e+01 -5.18230769e-01 13 1.55542715e+00 -2.41464912e+01 -8.51921586e+01 14 2.56179185e+01 2.41740866e+01 -2.10175063e+01 15 9.27449782e+01 -1.49795097e+01 2.55713407e+01 16 -1.41032571e+01 5.54435807e+01 6.54233577e+01 17 -4.56692162e+01 -2.82906165e+01 -1.77873717e+01 18 2.03887369e+01 4.16035472e+01 -1.63548818e+01 19 2.74752460e+01 -4.16044742e+01 3.17029861e+01 20 -2.63848124e+01 2.95454495e+01 2.93809562e+01 21 -4.70476467e+01 -3.87721280e+01 2.69428649e+01 22 6.47912379e+01 4.59855527e+01 2.53257783e+01 23 1.37015144e+01 -6.08592976e+00 2.23534707e+01 24 5.82954725e+00 7.90639935e+00 1.73367065e+01 25 -3.40724231e+01 -2.26977324e+01 2.57483216e+01 26 1.17770501e+00 5.61583399e+01 -2.75020101e+01 27 1.87863004e+01 -7.37779682e+01 3.03194297e+01 28 -7.14013468e+01 4.82917118e+01 2.13566203e+01 29 -1.24654186e+01 -3.67765218e+01 5.46204680e+00 30 3.22110823e+01 3.61457541e+01 -1.66425950e+00 31 3.84815690e+01 -2.32336995e+01 3.42941511e+01 32 2.16573840e+01 3.39795672e+01 4.75124346e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==72025== Memcheck, a memory error detector ==72025== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==72025== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==72025== Command: python runner2.py Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 ==72025== ==72167== Warning: invalid file descriptor 1048564 in syscall close() ==72167== Warning: invalid file descriptor 1048565 in syscall close() ==72167== Warning: invalid file descriptor 1048566 in syscall close() ==72167== Warning: invalid file descriptor 1048567 in syscall close() ==72167== Use --log-fd= to select an alternative log fd. ==72167== Warning: invalid file descriptor 1048568 in syscall close() ==72167== Warning: invalid file descriptor 1048569 in syscall close() ==72168== Warning: invalid file descriptor 1048564 in syscall close() ==72168== Warning: invalid file descriptor 1048565 in syscall close() ==72168== Warning: invalid file descriptor 1048566 in syscall close() ==72168== Warning: invalid file descriptor 1048567 in syscall close() ==72168== Use --log-fd= to select an alternative log fd. ==72168== Warning: invalid file descriptor 1048568 in syscall close() ==72168== Warning: invalid file descriptor 1048569 in syscall close() ==72169== Warning: invalid file descriptor 1048564 in syscall close() ==72169== Warning: invalid file descriptor 1048565 in syscall close() ==72169== Warning: invalid file descriptor 1048566 in syscall close() ==72169== Warning: invalid file descriptor 1048567 in syscall close() ==72169== Use --log-fd= to select an alternative log fd. ==72169== Warning: invalid file descriptor 1048568 in syscall close() ==72169== Warning: invalid file descriptor 1048569 in syscall close() ==72170== Warning: invalid file descriptor 1048564 in syscall close() ==72170== Warning: invalid file descriptor 1048565 in syscall close() ==72170== Warning: invalid file descriptor 1048566 in syscall close() ==72170== Warning: invalid file descriptor 1048567 in syscall close() ==72170== Use --log-fd= to select an alternative log fd. ==72170== Warning: invalid file descriptor 1048568 in syscall close() ==72170== Warning: invalid file descriptor 1048569 in syscall close() ==72171== Warning: invalid file descriptor 1048564 in syscall close() ==72171== Warning: invalid file descriptor 1048565 in syscall close() ==72171== Warning: invalid file descriptor 1048566 in syscall close() ==72171== Warning: invalid file descriptor 1048567 in syscall close() ==72171== Use --log-fd= to select an alternative log fd. ==72171== Warning: invalid file descriptor 1048568 in syscall close() ==72171== Warning: invalid file descriptor 1048569 in syscall close() ==72172== Warning: invalid file descriptor 1048564 in syscall close() ==72172== Warning: invalid file descriptor 1048565 in syscall close() ==72172== Warning: invalid file descriptor 1048566 in syscall close() ==72172== Warning: invalid file descriptor 1048567 in syscall close() ==72172== Use --log-fd= to select an alternative log fd. ==72172== Warning: invalid file descriptor 1048568 in syscall close() ==72172== Warning: invalid file descriptor 1048569 in syscall close() ==72173== Warning: invalid file descriptor 1048564 in syscall close() ==72173== Warning: invalid file descriptor 1048565 in syscall close() ==72173== Warning: invalid file descriptor 1048566 in syscall close() ==72173== Warning: invalid file descriptor 1048567 in syscall close() ==72173== Use --log-fd= to select an alternative log fd. ==72173== Warning: invalid file descriptor 1048568 in syscall close() ==72173== Warning: invalid file descriptor 1048569 in syscall close() ==72174== Warning: invalid file descriptor 1048564 in syscall close() ==72174== Warning: invalid file descriptor 1048565 in syscall close() ==72174== Warning: invalid file descriptor 1048566 in syscall close() ==72174== Warning: invalid file descriptor 1048567 in syscall close() ==72174== Use --log-fd= to select an alternative log fd. ==72174== Warning: invalid file descriptor 1048568 in syscall close() ==72174== Warning: invalid file descriptor 1048569 in syscall close() ==72025== ==72025== HEAP SUMMARY: ==72025== in use at exit: 1,780,683 bytes in 1,488 blocks ==72025== total heap usage: 28,624 allocs, 27,136 frees, 48,625,537 bytes allocated ==72025== ==72025== LEAK SUMMARY: ==72025== definitely lost: 0 bytes in 0 blocks ==72025== indirectly lost: 0 bytes in 0 blocks ==72025== possibly lost: 178,423 bytes in 96 blocks ==72025== still reachable: 1,602,260 bytes in 1,392 blocks ==72025== suppressed: 0 bytes in 0 blocks ==72025== Rerun with --leak-check=full to see details of leaked memory ==72025== ==72025== For counts of detected and suppressed errors, rerun with: -v ==72025== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16451 from 609) ================================================================================ 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.