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!!!!! !!!!!
!!!!! VERIFICATION CHECK: vc-memory-leak !!!!!
!!!!! !!!!!
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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 : LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_003
Supported species : Ar
random seed = 13
lattice constant (orig) = 3.000
perturbation amplitude = 0.300
number unit cells per side = 2
-----------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz")
-----------------------------------------------------------------------------------------------------
Energy = 6542.929154325126
Forces:
1 -6.74871151e+02 -1.94901415e+03 -2.62498451e+03
2 -5.45300096e+00 3.49778983e+02 -3.33964212e+02
3 1.17318564e+03 -1.04095440e+03 3.94788014e+02
4 -6.28070827e+02 2.80598002e+03 2.03634643e+03
5 1.31368267e+01 -3.90874887e+02 -2.53059450e+02
6 1.05380254e+02 6.63936483e+01 -1.93191211e+02
7 -2.97042635e+02 -2.56988613e+03 -2.64334452e+03
8 -8.88037690e+02 -9.23592529e+02 2.02971906e+02
9 -2.86323802e+01 -1.25884430e+02 -1.70638600e+02
10 -5.54288390e+02 2.69627339e+02 -6.85405872e+02
11 -7.91173069e+02 -8.51247209e+02 -2.14597395e+01
12 -2.19420952e+02 6.15719067e+02 -2.96050830e+02
13 -1.36553930e+03 -6.20015777e+02 -2.68205921e+03
14 3.65200283e+02 3.90930686e+02 -1.55825952e+02
15 2.54585631e+03 4.85009974e+02 1.57945288e+03
16 7.91048276e+02 1.71070077e+03 1.10662879e+03
17 -5.08776951e+02 -2.22993916e+02 2.41685153e+02
18 -2.94469669e+00 9.18896783e+03 -8.67582546e+03
19 2.90966324e+02 -9.18524320e+03 8.72126973e+03
20 -2.19190319e+02 1.26648068e+02 1.53161030e+02
21 -7.28783123e+02 -4.76147158e+02 -4.14326150e+01
22 1.37022080e+03 2.63919880e+03 2.04014618e+03
23 1.15562899e+03 -5.90178139e+02 8.43599370e+02
24 -7.77341489e+02 5.83236499e+02 2.84434432e+02
25 -3.74138389e+02 -6.26614318e+02 5.58173411e+02
26 2.62964313e+01 6.59485099e+02 -4.25791099e+02
27 2.37468518e+03 -3.07025096e+03 5.51188303e+02
28 -3.01481280e+03 2.58280314e+03 5.36408366e+00
29 -1.19273225e+03 -1.18390453e+03 -1.66262931e+03
30 5.77647731e+02 7.06447235e+02 -2.11513232e+02
31 1.38692873e+03 -5.27767995e+02 1.10162802e+03
32 9.50676480e+01 1.17364258e+03 1.25633811e+03
MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz")
-----------------------------------------------------------------------------------------------------
Energy = 6542.929154325126
Forces:
1 -6.74871151e+02 -1.94901415e+03 -2.62498451e+03
2 -5.45300096e+00 3.49778983e+02 -3.33964212e+02
3 1.17318564e+03 -1.04095440e+03 3.94788014e+02
4 -6.28070827e+02 2.80598002e+03 2.03634643e+03
5 1.31368267e+01 -3.90874887e+02 -2.53059450e+02
6 1.05380254e+02 6.63936483e+01 -1.93191211e+02
7 -2.97042635e+02 -2.56988613e+03 -2.64334452e+03
8 -8.88037690e+02 -9.23592529e+02 2.02971906e+02
9 -2.86323802e+01 -1.25884430e+02 -1.70638600e+02
10 -5.54288390e+02 2.69627339e+02 -6.85405872e+02
11 -7.91173069e+02 -8.51247209e+02 -2.14597395e+01
12 -2.19420952e+02 6.15719067e+02 -2.96050830e+02
13 -1.36553930e+03 -6.20015777e+02 -2.68205921e+03
14 3.65200283e+02 3.90930686e+02 -1.55825952e+02
15 2.54585631e+03 4.85009974e+02 1.57945288e+03
16 7.91048276e+02 1.71070077e+03 1.10662879e+03
17 -5.08776951e+02 -2.22993916e+02 2.41685153e+02
18 -2.94469669e+00 9.18896783e+03 -8.67582546e+03
19 2.90966324e+02 -9.18524320e+03 8.72126973e+03
20 -2.19190319e+02 1.26648068e+02 1.53161030e+02
21 -7.28783123e+02 -4.76147158e+02 -4.14326150e+01
22 1.37022080e+03 2.63919880e+03 2.04014618e+03
23 1.15562899e+03 -5.90178139e+02 8.43599370e+02
24 -7.77341489e+02 5.83236499e+02 2.84434432e+02
25 -3.74138389e+02 -6.26614318e+02 5.58173411e+02
26 2.62964313e+01 6.59485099e+02 -4.25791099e+02
27 2.37468518e+03 -3.07025096e+03 5.51188303e+02
28 -3.01481280e+03 2.58280314e+03 5.36408366e+00
29 -1.19273225e+03 -1.18390453e+03 -1.66262931e+03
30 5.77647731e+02 7.06447235e+02 -2.11513232e+02
31 1.38692873e+03 -5.27767995e+02 1.10162802e+03
32 9.50676480e+01 1.17364258e+03 1.25633811e+03
================================================================================
VALGRIND OUTPUT
================================================================================
==31999== Memcheck, a memory error detector
==31999== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al.
==31999== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info
==31999== Command: python runner2.py LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_003
==31999==
==32935== Warning: invalid file descriptor 1048564 in syscall close()
==32935== Warning: invalid file descriptor 1048565 in syscall close()
==32935== Warning: invalid file descriptor 1048566 in syscall close()
==32935== Warning: invalid file descriptor 1048567 in syscall close()
==32935== Use --log-fd=<number> to select an alternative log fd.
==32935== Warning: invalid file descriptor 1048568 in syscall close()
==32935== Warning: invalid file descriptor 1048569 in syscall close()
==32938== Warning: invalid file descriptor 1048564 in syscall close()
==32938== Warning: invalid file descriptor 1048565 in syscall close()
==32938== Warning: invalid file descriptor 1048566 in syscall close()
==32938== Warning: invalid file descriptor 1048567 in syscall close()
==32938== Use --log-fd=<number> to select an alternative log fd.
==32938== Warning: invalid file descriptor 1048568 in syscall close()
==32938== Warning: invalid file descriptor 1048569 in syscall close()
==33031== Warning: invalid file descriptor 1048564 in syscall close()
==33031== Warning: invalid file descriptor 1048565 in syscall close()
==33031== Warning: invalid file descriptor 1048566 in syscall close()
==33031== Warning: invalid file descriptor 1048567 in syscall close()
==33031== Use --log-fd=<number> to select an alternative log fd.
==33031== Warning: invalid file descriptor 1048568 in syscall close()
==33031== Warning: invalid file descriptor 1048569 in syscall close()
==33037== Warning: invalid file descriptor 1048564 in syscall close()
==33037== Warning: invalid file descriptor 1048565 in syscall close()
==33037== Warning: invalid file descriptor 1048566 in syscall close()
==33037== Warning: invalid file descriptor 1048567 in syscall close()
==33037== Use --log-fd=<number> to select an alternative log fd.
==33037== Warning: invalid file descriptor 1048568 in syscall close()
==33037== Warning: invalid file descriptor 1048569 in syscall close()
==33040== Warning: invalid file descriptor 1048564 in syscall close()
==33040== Warning: invalid file descriptor 1048565 in syscall close()
==33040== Warning: invalid file descriptor 1048566 in syscall close()
==33040== Warning: invalid file descriptor 1048567 in syscall close()
==33040== Use --log-fd=<number> to select an alternative log fd.
==33040== Warning: invalid file descriptor 1048568 in syscall close()
==33040== Warning: invalid file descriptor 1048569 in syscall close()
==33048== Warning: invalid file descriptor 1048564 in syscall close()
==33048== Warning: invalid file descriptor 1048565 in syscall close()
==33048== Warning: invalid file descriptor 1048566 in syscall close()
==33048== Warning: invalid file descriptor 1048567 in syscall close()
==33048== Use --log-fd=<number> to select an alternative log fd.
==33048== Warning: invalid file descriptor 1048568 in syscall close()
==33048== Warning: invalid file descriptor 1048569 in syscall close()
==31999==
==31999== HEAP SUMMARY:
==31999== in use at exit: 1,718,292 bytes in 1,321 blocks
==31999== total heap usage: 30,945 allocs, 29,624 frees, 38,087,104 bytes allocated
==31999==
==31999== LEAK SUMMARY:
==31999== definitely lost: 0 bytes in 0 blocks
==31999== indirectly lost: 0 bytes in 0 blocks
==31999== possibly lost: 178,943 bytes in 97 blocks
==31999== still reachable: 1,539,349 bytes in 1,224 blocks
==31999== suppressed: 0 bytes in 0 blocks
==31999== Rerun with --leak-check=full to see details of leaked memory
==31999==
==31999== For counts of detected and suppressed errors, rerun with: -v
==31999== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16342 from 602)
================================================================================
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.