!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003 Supported species : Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84.49240145605324 Forces: 1 -3.98310848e+00 -8.16146526e+00 -8.75770727e+00 2 -3.76977578e+00 6.58024688e+00 -6.98249309e+00 3 4.76324835e+00 -1.28877530e+01 -5.83250452e+00 4 -7.35847120e+00 6.11860741e+00 3.87036455e+00 5 -1.48213182e+00 -1.35289884e+01 -3.51604590e+00 6 8.18657650e+00 6.04446714e+00 -8.82303149e+00 7 7.72208566e+00 -2.47082092e+01 -1.76613733e+01 8 -1.19278686e+01 -8.88763681e+00 -2.47880042e+00 9 -8.39032645e+00 -7.49998942e+00 -1.48889400e+01 10 -3.69454175e+00 1.65895905e+01 -1.74252748e+01 11 -3.61194060e+00 -1.28174838e+01 3.77260756e+00 12 -9.98630184e+00 1.39854226e+01 2.75353021e+00 13 -5.93233182e+00 -1.31461457e+01 -3.56157091e+01 14 7.84619761e+00 9.80759943e+00 -6.91722458e+00 15 3.19816680e+01 -8.10101142e+00 5.92742630e+00 16 3.35664835e+00 2.72441272e+01 1.17141439e+01 17 -1.38558042e+01 -7.08947837e+00 -3.97539720e+00 18 4.48358666e+00 1.14624224e+01 6.98994343e+00 19 6.80937089e+00 -8.41827065e+00 7.82315573e+00 20 -4.91268029e+00 8.31416975e+00 6.65181081e+00 21 -1.20746331e+01 -1.11843830e+01 3.45323203e+00 22 1.84153253e+01 1.94052776e+01 1.80537776e+01 23 7.48818182e+00 -4.45083388e+00 5.74710487e+00 24 -4.47625797e+00 6.58414286e+00 5.76182941e+00 25 -1.14056899e+01 -7.48655117e+00 6.98152798e+00 26 -5.05355700e+00 1.81784487e+01 -8.81210809e+00 27 1.01942876e+01 -2.98436171e+01 1.05049748e+01 28 -2.31579804e+01 1.92290883e+01 4.86028213e+00 29 -7.42801913e+00 -1.09629043e+01 8.17506175e+00 30 8.96280134e+00 1.37069211e+01 4.15332804e+00 31 1.43365401e+01 -7.31374302e+00 1.03309784e+01 32 7.95490198e+00 1.32379326e+01 1.41615303e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84.49240145605324 Forces: 1 -3.98310848e+00 -8.16146526e+00 -8.75770727e+00 2 -3.76977578e+00 6.58024688e+00 -6.98249309e+00 3 4.76324835e+00 -1.28877530e+01 -5.83250452e+00 4 -7.35847120e+00 6.11860741e+00 3.87036455e+00 5 -1.48213182e+00 -1.35289884e+01 -3.51604590e+00 6 8.18657650e+00 6.04446714e+00 -8.82303149e+00 7 7.72208566e+00 -2.47082092e+01 -1.76613733e+01 8 -1.19278686e+01 -8.88763681e+00 -2.47880042e+00 9 -8.39032645e+00 -7.49998942e+00 -1.48889400e+01 10 -3.69454175e+00 1.65895905e+01 -1.74252748e+01 11 -3.61194060e+00 -1.28174838e+01 3.77260756e+00 12 -9.98630184e+00 1.39854226e+01 2.75353021e+00 13 -5.93233182e+00 -1.31461457e+01 -3.56157091e+01 14 7.84619761e+00 9.80759943e+00 -6.91722458e+00 15 3.19816680e+01 -8.10101142e+00 5.92742630e+00 16 3.35664835e+00 2.72441272e+01 1.17141439e+01 17 -1.38558042e+01 -7.08947837e+00 -3.97539720e+00 18 4.48358666e+00 1.14624224e+01 6.98994343e+00 19 6.80937089e+00 -8.41827065e+00 7.82315573e+00 20 -4.91268029e+00 8.31416975e+00 6.65181081e+00 21 -1.20746331e+01 -1.11843830e+01 3.45323203e+00 22 1.84153253e+01 1.94052776e+01 1.80537776e+01 23 7.48818182e+00 -4.45083388e+00 5.74710487e+00 24 -4.47625797e+00 6.58414286e+00 5.76182941e+00 25 -1.14056899e+01 -7.48655117e+00 6.98152798e+00 26 -5.05355700e+00 1.81784487e+01 -8.81210809e+00 27 1.01942876e+01 -2.98436171e+01 1.05049748e+01 28 -2.31579804e+01 1.92290883e+01 4.86028213e+00 29 -7.42801913e+00 -1.09629043e+01 8.17506175e+00 30 8.96280134e+00 1.37069211e+01 4.15332804e+00 31 1.43365401e+01 -7.31374302e+00 1.03309784e+01 32 7.95490198e+00 1.32379326e+01 1.41615303e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==55478== Memcheck, a memory error detector ==55478== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==55478== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==55478== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003 ==55478== ==56752== Warning: invalid file descriptor 1048564 in syscall close() ==56752== Warning: invalid file descriptor 1048565 in syscall close() ==56752== Warning: invalid file descriptor 1048566 in syscall close() ==56752== Warning: invalid file descriptor 1048567 in syscall close() ==56752== Use --log-fd= to select an alternative log fd. ==56752== Warning: invalid file descriptor 1048568 in syscall close() ==56752== Warning: invalid file descriptor 1048569 in syscall close() ==56760== Warning: invalid file descriptor 1048564 in syscall close() ==56760== Warning: invalid file descriptor 1048565 in syscall close() ==56760== Warning: invalid file descriptor 1048566 in syscall close() ==56760== Warning: invalid file descriptor 1048567 in syscall close() ==56760== Use --log-fd= to select an alternative log fd. ==56760== Warning: invalid file descriptor 1048568 in syscall close() ==56760== Warning: invalid file descriptor 1048569 in syscall close() ==56830== Warning: invalid file descriptor 1048564 in syscall close() ==56830== Warning: invalid file descriptor 1048565 in syscall close() ==56830== Warning: invalid file descriptor 1048566 in syscall close() ==56830== Warning: invalid file descriptor 1048567 in syscall close() ==56830== Use --log-fd= to select an alternative log fd. ==56830== Warning: invalid file descriptor 1048568 in syscall close() ==56830== Warning: invalid file descriptor 1048569 in syscall close() ==56831== Warning: invalid file descriptor 1048564 in syscall close() ==56831== Warning: invalid file descriptor 1048565 in syscall close() ==56831== Warning: invalid file descriptor 1048566 in syscall close() ==56831== Warning: invalid file descriptor 1048567 in syscall close() ==56831== Use --log-fd= to select an alternative log fd. ==56831== Warning: invalid file descriptor 1048568 in syscall close() ==56831== Warning: invalid file descriptor 1048569 in syscall close() ==56841== Warning: invalid file descriptor 1048564 in syscall close() ==56841== Warning: invalid file descriptor 1048565 in syscall close() ==56841== Warning: invalid file descriptor 1048566 in syscall close() ==56841== Warning: invalid file descriptor 1048567 in syscall close() ==56841== Use --log-fd= to select an alternative log fd. ==56841== Warning: invalid file descriptor 1048568 in syscall close() ==56841== Warning: invalid file descriptor 1048569 in syscall close() ==56846== Warning: invalid file descriptor 1048564 in syscall close() ==56846== Warning: invalid file descriptor 1048565 in syscall close() ==56846== Warning: invalid file descriptor 1048566 in syscall close() ==56846== Warning: invalid file descriptor 1048567 in syscall close() ==56846== Use --log-fd= to select an alternative log fd. ==56846== Warning: invalid file descriptor 1048568 in syscall close() ==56846== Warning: invalid file descriptor 1048569 in syscall close() ==55478== ==55478== HEAP SUMMARY: ==55478== in use at exit: 1,718,292 bytes in 1,321 blocks ==55478== total heap usage: 31,396 allocs, 30,075 frees, 38,295,244 bytes allocated ==55478== ==55478== LEAK SUMMARY: ==55478== definitely lost: 0 bytes in 0 blocks ==55478== indirectly lost: 0 bytes in 0 blocks ==55478== possibly lost: 178,943 bytes in 97 blocks ==55478== still reachable: 1,539,349 bytes in 1,224 blocks ==55478== suppressed: 0 bytes in 0 blocks ==55478== Rerun with --leak-check=full to see details of leaked memory ==55478== ==55478== For counts of detected and suppressed errors, rerun with: -v ==55478== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16378 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.