!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.994549741133127 Forces: 1 -8.89443595e+00 -1.06213817e+01 -1.92048040e+01 2 -1.34112994e+01 2.17283418e+01 -9.83605459e+00 3 1.57287968e+01 -2.34150671e+01 -7.05118715e+00 4 -1.51485357e+01 1.87875721e+01 2.83730555e+00 5 1.20626514e+01 -2.52109234e+01 -1.02711805e+00 6 5.70628621e+00 1.23296358e+00 -1.01359396e+01 7 8.67307283e+00 -4.08170181e+01 -3.56907360e+01 8 -1.67713312e+01 -2.74999040e+01 -6.68798165e+00 9 -1.50477083e+01 -2.00785143e+01 -2.11835943e+01 10 1.71757548e+01 2.21911112e+01 -1.34676980e+01 11 -2.31267407e+01 -1.23837803e+01 -6.87979245e+00 12 -1.83986682e+01 1.34578273e+01 1.70255641e+01 13 -1.88358699e+01 -1.57509839e+01 -7.47912486e+01 14 1.43804195e+01 1.28129135e+01 -1.08029056e+01 15 7.12932089e+01 -1.06901752e+00 2.59768109e+01 16 -1.34265028e+01 6.51248861e+01 1.90250010e+01 17 -3.03372161e+01 -1.97830879e+01 9.53844964e-02 18 8.46845584e+00 1.77826818e+01 9.60967384e-02 19 1.51220344e+01 -1.52379495e+01 1.54657380e+01 20 -9.26822035e+00 1.25001404e+01 1.54864859e+01 21 -2.01869490e+01 -2.20887151e+01 1.35294002e+01 22 3.51573283e+01 3.10287622e+01 2.55116717e+01 23 6.94683373e+00 -2.77918419e+00 1.29615270e+01 24 -3.20501589e+00 3.11036553e+00 9.49663097e+00 25 -2.75716477e+01 -1.40229150e+01 -1.49654201e+01 26 2.33703851e+00 4.60511125e+01 -2.29772049e+01 27 1.52708556e+01 -4.32776790e+01 3.32219142e+01 28 -3.80372938e+01 2.78890324e+01 1.45351353e+01 29 1.19137798e+01 -1.05741322e+01 2.78239117e+01 30 8.32143579e+00 1.31224100e+01 -1.14172764e+01 31 1.14721016e+01 -1.76807266e+01 1.36547773e+01 32 1.16373808e+01 1.54708591e+01 1.93756066e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.994549741133127 Forces: 1 -8.89443595e+00 -1.06213817e+01 -1.92048040e+01 2 -1.34112994e+01 2.17283418e+01 -9.83605459e+00 3 1.57287968e+01 -2.34150671e+01 -7.05118715e+00 4 -1.51485357e+01 1.87875721e+01 2.83730555e+00 5 1.20626514e+01 -2.52109234e+01 -1.02711805e+00 6 5.70628621e+00 1.23296358e+00 -1.01359396e+01 7 8.67307283e+00 -4.08170181e+01 -3.56907360e+01 8 -1.67713312e+01 -2.74999040e+01 -6.68798165e+00 9 -1.50477083e+01 -2.00785143e+01 -2.11835943e+01 10 1.71757548e+01 2.21911112e+01 -1.34676980e+01 11 -2.31267407e+01 -1.23837803e+01 -6.87979245e+00 12 -1.83986682e+01 1.34578273e+01 1.70255641e+01 13 -1.88358699e+01 -1.57509839e+01 -7.47912486e+01 14 1.43804195e+01 1.28129135e+01 -1.08029056e+01 15 7.12932089e+01 -1.06901752e+00 2.59768109e+01 16 -1.34265028e+01 6.51248861e+01 1.90250010e+01 17 -3.03372161e+01 -1.97830879e+01 9.53844964e-02 18 8.46845584e+00 1.77826818e+01 9.60967384e-02 19 1.51220344e+01 -1.52379495e+01 1.54657380e+01 20 -9.26822035e+00 1.25001404e+01 1.54864859e+01 21 -2.01869490e+01 -2.20887151e+01 1.35294002e+01 22 3.51573283e+01 3.10287622e+01 2.55116717e+01 23 6.94683373e+00 -2.77918419e+00 1.29615270e+01 24 -3.20501589e+00 3.11036553e+00 9.49663097e+00 25 -2.75716477e+01 -1.40229150e+01 -1.49654201e+01 26 2.33703851e+00 4.60511125e+01 -2.29772049e+01 27 1.52708556e+01 -4.32776790e+01 3.32219142e+01 28 -3.80372938e+01 2.78890324e+01 1.45351353e+01 29 1.19137798e+01 -1.05741322e+01 2.78239117e+01 30 8.32143579e+00 1.31224100e+01 -1.14172764e+01 31 1.14721016e+01 -1.76807266e+01 1.36547773e+01 32 1.16373808e+01 1.54708591e+01 1.93756066e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==2449746== Memcheck, a memory error detector ==2449746== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==2449746== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==2449746== Command: python runner2.py SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 ==2449746== ==2450534== Warning: invalid file descriptor 1024 in syscall close() ==2450534== Warning: invalid file descriptor 1025 in syscall close() ==2450534== Warning: invalid file descriptor 1026 in syscall close() ==2450534== Warning: invalid file descriptor 1027 in syscall close() ==2450534== Use --log-fd= to select an alternative log fd. ==2450534== Warning: invalid file descriptor 1028 in syscall close() ==2450534== Warning: invalid file descriptor 1029 in syscall close() ==2449746== ==2449746== HEAP SUMMARY: ==2449746== in use at exit: 2,257,559 bytes in 1,700 blocks ==2449746== total heap usage: 46,700 allocs, 45,000 frees, 59,641,275 bytes allocated ==2449746== ==2449746== LEAK SUMMARY: ==2449746== definitely lost: 0 bytes in 0 blocks ==2449746== indirectly lost: 0 bytes in 0 blocks ==2449746== possibly lost: 180,827 bytes in 103 blocks ==2449746== still reachable: 2,076,700 bytes in 1,596 blocks ==2449746== of which reachable via heuristic: ==2449746== stdstring : 38 bytes in 1 blocks ==2449746== suppressed: 32 bytes in 1 blocks ==2449746== Rerun with --leak-check=full to see details of leaked memory ==2449746== ==2449746== For lists of detected and suppressed errors, rerun with: -s ==2449746== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7806 from 558) ================================================================================ 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.