!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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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 : SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000
Supported species : Li
random seed = 13
lattice constant (orig) = 3.000
perturbation amplitude = 0.300
number unit cells per side = 2
-----------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz")
-----------------------------------------------------------------------------------------------------
Energy = 177.25196814085115
Forces:
1 -1.23570016e+01 -1.31454306e+01 -1.43890376e+01
2 -8.87682617e+00 -1.11766035e+01 -2.79776404e+01
3 -8.07099111e+00 -1.82401468e+01 -4.65829578e-01
4 -2.47804619e+01 -5.96245923e+00 -4.34462372e+00
5 5.81746307e+00 -2.65430966e+01 -2.38790460e+01
6 2.32925377e+01 -1.02762387e+01 -2.65416933e+01
7 2.41740970e+01 -3.09314695e+01 -8.78525670e+00
8 2.10209036e+01 -1.77846967e+01 -1.49696859e+01
9 -2.05805007e+01 5.04319298e+00 -2.73382133e+01
10 -4.16484190e+00 3.13911641e+01 -2.92984522e+01
11 -2.25614191e+01 1.24642240e+01 -2.42902926e+01
12 -3.03804070e+01 2.33198696e+01 -4.67432232e+00
13 9.41658226e+00 6.88078233e+00 -3.30458654e+01
14 1.56793160e+01 1.36217426e+01 -1.55330050e+01
15 2.96724912e+01 1.23298492e+01 -7.02683639e+00
16 4.02630631e+00 3.53267443e+01 -8.52092407e+00
17 -2.09601051e+01 -1.73371275e+01 4.89144690e+00
18 -2.38951257e+01 -3.38071483e+01 1.97827267e+01
19 -6.88279856e+00 -2.22783933e+01 2.05829760e+01
20 -1.85939606e+01 -5.25087403e+00 1.63268438e+01
21 5.65210626e+00 -2.34115087e+01 1.10267050e+01
22 3.31447613e+01 -1.38378409e+01 1.05274258e+01
23 1.13394924e+01 -1.04185442e+01 1.26504853e+01
24 3.42129905e+00 -1.29720189e+01 2.63009285e+01
25 -2.77090968e+01 2.46596330e+00 7.95772635e+00
26 -9.84605007e+00 3.44393071e+01 1.43404120e+01
27 -1.26152997e+01 6.18959674e-01 2.84753782e+01
28 -1.83941764e+01 1.65597720e+01 1.42612749e+01
29 1.97048877e+01 1.70655322e+01 1.40851406e+01
30 3.21920159e+01 2.69173785e+01 6.14570979e+00
31 2.70625145e+01 5.56779807e+00 2.83323571e+01
32 5.05228827e+00 2.93613172e+01 3.53931874e+01
MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz")
-----------------------------------------------------------------------------------------------------
Energy = 177.25196814085115
Forces:
1 -1.23570016e+01 -1.31454306e+01 -1.43890376e+01
2 -8.87682617e+00 -1.11766035e+01 -2.79776404e+01
3 -8.07099111e+00 -1.82401468e+01 -4.65829578e-01
4 -2.47804619e+01 -5.96245923e+00 -4.34462372e+00
5 5.81746307e+00 -2.65430966e+01 -2.38790460e+01
6 2.32925377e+01 -1.02762387e+01 -2.65416933e+01
7 2.41740970e+01 -3.09314695e+01 -8.78525670e+00
8 2.10209036e+01 -1.77846967e+01 -1.49696859e+01
9 -2.05805007e+01 5.04319298e+00 -2.73382133e+01
10 -4.16484190e+00 3.13911641e+01 -2.92984522e+01
11 -2.25614191e+01 1.24642240e+01 -2.42902926e+01
12 -3.03804070e+01 2.33198696e+01 -4.67432232e+00
13 9.41658226e+00 6.88078233e+00 -3.30458654e+01
14 1.56793160e+01 1.36217426e+01 -1.55330050e+01
15 2.96724912e+01 1.23298492e+01 -7.02683639e+00
16 4.02630631e+00 3.53267443e+01 -8.52092407e+00
17 -2.09601051e+01 -1.73371275e+01 4.89144690e+00
18 -2.38951257e+01 -3.38071483e+01 1.97827267e+01
19 -6.88279856e+00 -2.22783933e+01 2.05829760e+01
20 -1.85939606e+01 -5.25087403e+00 1.63268438e+01
21 5.65210626e+00 -2.34115087e+01 1.10267050e+01
22 3.31447613e+01 -1.38378409e+01 1.05274258e+01
23 1.13394924e+01 -1.04185442e+01 1.26504853e+01
24 3.42129905e+00 -1.29720189e+01 2.63009285e+01
25 -2.77090968e+01 2.46596330e+00 7.95772635e+00
26 -9.84605007e+00 3.44393071e+01 1.43404120e+01
27 -1.26152997e+01 6.18959674e-01 2.84753782e+01
28 -1.83941764e+01 1.65597720e+01 1.42612749e+01
29 1.97048877e+01 1.70655322e+01 1.40851406e+01
30 3.21920159e+01 2.69173785e+01 6.14570979e+00
31 2.70625145e+01 5.56779807e+00 2.83323571e+01
32 5.05228827e+00 2.93613172e+01 3.53931874e+01
================================================================================
VALGRIND OUTPUT
================================================================================
==13687== Memcheck, a memory error detector
==13687== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al.
==13687== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info
==13687== Command: python runner2.py SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000
==13687==
==13687== Conditional jump or move depends on uninitialised value(s)
==13687== at 0x4FCDC2C: __wcsnlen_avx2 (strlen-avx2.S:106)
==13687== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104)
==13687== by 0x4E81C40: wcstombs (wcstombs.c:34)
==13687== by 0x5471CF: ??? (in /usr/bin/python3.6)
==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6)
==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6)
==13687== by 0x5515C0: ??? (in /usr/bin/python3.6)
==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6)
==13687== by 0x50A432: ??? (in /usr/bin/python3.6)
==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6)
==13687== by 0x5095C7: ??? (in /usr/bin/python3.6)
==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6)
==13687==
==13687== Conditional jump or move depends on uninitialised value(s)
==13687== at 0x4E654E8: internal_utf8_loop (loop.c:298)
==13687== by 0x4E654E8: __gconv_transform_internal_utf8 (skeleton.c:609)
==13687== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110)
==13687== by 0x4E81C40: wcstombs (wcstombs.c:34)
==13687== by 0x5471CF: ??? (in /usr/bin/python3.6)
==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6)
==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6)
==13687== by 0x5515C0: ??? (in /usr/bin/python3.6)
==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6)
==13687== by 0x50A432: ??? (in /usr/bin/python3.6)
==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6)
==13687== by 0x5095C7: ??? (in /usr/bin/python3.6)
==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6)
==13687==
==13687== Conditional jump or move depends on uninitialised value(s)
==13687== at 0x4E654F1: internal_utf8_loop (loop.c:303)
==13687== by 0x4E654F1: __gconv_transform_internal_utf8 (skeleton.c:609)
==13687== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110)
==13687== by 0x4E81C40: wcstombs (wcstombs.c:34)
==13687== by 0x5471CF: ??? (in /usr/bin/python3.6)
==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6)
==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6)
==13687== by 0x5515C0: ??? (in /usr/bin/python3.6)
==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6)
==13687== by 0x50A432: ??? (in /usr/bin/python3.6)
==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6)
==13687== by 0x5095C7: ??? (in /usr/bin/python3.6)
==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6)
==13687==
==13687== Conditional jump or move depends on uninitialised value(s)
==13687== at 0x4E65538: internal_utf8_loop (loop.c:298)
==13687== by 0x4E65538: __gconv_transform_internal_utf8 (skeleton.c:609)
==13687== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110)
==13687== by 0x4E81C40: wcstombs (wcstombs.c:34)
==13687== by 0x5471CF: ??? (in /usr/bin/python3.6)
==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6)
==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6)
==13687== by 0x5515C0: ??? (in /usr/bin/python3.6)
==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6)
==13687== by 0x50A432: ??? (in /usr/bin/python3.6)
==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6)
==13687== by 0x5095C7: ??? (in /usr/bin/python3.6)
==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6)
==13687==
==13687== Conditional jump or move depends on uninitialised value(s)
==13687== at 0x4FCDDB7: __wcsnlen_avx2 (strlen-avx2.S:264)
==13687== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104)
==13687== by 0x4E81C40: wcstombs (wcstombs.c:34)
==13687== by 0x5471CF: ??? (in /usr/bin/python3.6)
==13687== by 0x5474B0: PyUnicode_FSConverter (in /usr/bin/python3.6)
==13687== by 0x4C4D46: ??? (in /usr/bin/python3.6)
==13687== by 0x4F7E48: ??? (in /usr/bin/python3.6)
==13687== by 0x4FB843: ??? (in /usr/bin/python3.6)
==13687== by 0x4FC3D4: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6)
==13687== by 0x4C6448: ??? (in /usr/bin/python3.6)
==13687== by 0x50A259: ??? (in /usr/bin/python3.6)
==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6)
==13687==
==13687==
==13687== HEAP SUMMARY:
==13687== in use at exit: 2,775,920 bytes in 1,530 blocks
==13687== total heap usage: 38,740 allocs, 37,210 frees, 61,942,211 bytes allocated
==13687==
==13687== LEAK SUMMARY:
==13687== definitely lost: 0 bytes in 0 blocks
==13687== indirectly lost: 0 bytes in 0 blocks
==13687== possibly lost: 145,088 bytes in 84 blocks
==13687== still reachable: 2,630,832 bytes in 1,446 blocks
==13687== suppressed: 0 bytes in 0 blocks
==13687== Rerun with --leak-check=full to see details of leaked memory
==13687==
==13687== For counts of detected and suppressed errors, rerun with: -v
==13687== Use --track-origins=yes to see where uninitialised values come from
==13687== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12651 from 684)
================================================================================
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.