!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ParkFellingerLenosky_2012_W__SM_163270462402_000 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 112.15352687815619 Forces: 1 -7.48680033e+00 -6.84451475e+00 -1.20508197e+01 2 -1.88364390e+00 -3.23933764e+00 -3.52731083e+01 3 1.58934831e+00 -3.00951877e+01 3.91635984e+00 4 -2.81807774e+01 7.70788103e-01 5.53227303e+00 5 -4.61633747e+00 -1.98330138e+01 -1.77586014e+01 6 2.19930106e+01 2.21695955e+00 -2.17410421e+01 7 1.37655614e+01 -1.44353582e+01 9.95129668e+00 8 -1.08747029e+01 1.22517898e+00 9.03475361e+00 9 -1.25088901e+01 -2.99557164e+00 -1.97591485e+01 10 1.05877568e+01 1.95187871e+01 -8.38903961e+00 11 -1.35760000e+01 -1.05871256e+01 -4.81880664e+00 12 -2.36207950e+01 2.25814217e+01 5.14458216e+00 13 1.45475337e+01 -8.49650930e+00 -2.06904984e+01 14 2.28598832e+01 2.95166953e+01 -2.06265172e+01 15 1.35360575e+01 -3.48341625e+00 -1.25528260e+01 16 -4.19487501e+00 3.43461877e+01 1.43751030e+00 17 -2.53092840e+01 -1.71540635e+01 -7.83335514e+00 18 -3.34405687e-02 5.82397227e+00 -1.37622747e+00 19 7.38217262e+00 -2.32008798e+01 1.60460765e+01 20 -2.09741579e+01 1.16887236e+01 2.01524615e+01 21 -9.03670549e-01 -3.07158891e+01 3.94245360e+00 22 2.86713940e+01 5.31646444e+00 1.46205612e+00 23 8.47921756e+00 -9.23991174e+00 1.21275681e+01 24 5.28343972e+00 2.56200175e+00 2.25051425e+01 25 -1.63649708e+01 -6.94354207e+00 -8.02642760e+00 26 1.16509745e+01 2.64918256e+01 -6.78294978e+00 27 -2.05605399e+00 -6.71993733e+00 2.69444997e+01 28 -2.16081322e+01 1.08153450e+01 1.84828746e+01 29 1.69755302e+00 -1.62860062e+01 8.32908981e+00 30 2.12525053e+01 2.30174580e+01 3.04084730e+00 31 1.06957227e+01 -3.60813751e+00 1.05912848e+01 32 2.00401307e-01 1.79865931e+01 1.90382379e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 112.15352687815619 Forces: 1 -7.48680033e+00 -6.84451475e+00 -1.20508197e+01 2 -1.88364390e+00 -3.23933764e+00 -3.52731083e+01 3 1.58934831e+00 -3.00951877e+01 3.91635984e+00 4 -2.81807774e+01 7.70788103e-01 5.53227303e+00 5 -4.61633747e+00 -1.98330138e+01 -1.77586014e+01 6 2.19930106e+01 2.21695955e+00 -2.17410421e+01 7 1.37655614e+01 -1.44353582e+01 9.95129668e+00 8 -1.08747029e+01 1.22517898e+00 9.03475361e+00 9 -1.25088901e+01 -2.99557164e+00 -1.97591485e+01 10 1.05877568e+01 1.95187871e+01 -8.38903961e+00 11 -1.35760000e+01 -1.05871256e+01 -4.81880664e+00 12 -2.36207950e+01 2.25814217e+01 5.14458216e+00 13 1.45475337e+01 -8.49650930e+00 -2.06904984e+01 14 2.28598832e+01 2.95166953e+01 -2.06265172e+01 15 1.35360575e+01 -3.48341625e+00 -1.25528260e+01 16 -4.19487501e+00 3.43461877e+01 1.43751030e+00 17 -2.53092840e+01 -1.71540635e+01 -7.83335514e+00 18 -3.34405687e-02 5.82397227e+00 -1.37622747e+00 19 7.38217262e+00 -2.32008798e+01 1.60460765e+01 20 -2.09741579e+01 1.16887236e+01 2.01524615e+01 21 -9.03670549e-01 -3.07158891e+01 3.94245360e+00 22 2.86713940e+01 5.31646444e+00 1.46205612e+00 23 8.47921756e+00 -9.23991174e+00 1.21275681e+01 24 5.28343972e+00 2.56200175e+00 2.25051425e+01 25 -1.63649708e+01 -6.94354207e+00 -8.02642760e+00 26 1.16509745e+01 2.64918256e+01 -6.78294978e+00 27 -2.05605399e+00 -6.71993733e+00 2.69444997e+01 28 -2.16081322e+01 1.08153450e+01 1.84828746e+01 29 1.69755302e+00 -1.62860062e+01 8.32908981e+00 30 2.12525053e+01 2.30174580e+01 3.04084730e+00 31 1.06957227e+01 -3.60813751e+00 1.05912848e+01 32 2.00401307e-01 1.79865931e+01 1.90382379e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==30427== Memcheck, a memory error detector ==30427== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==30427== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==30427== Command: python runner2.py Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 ==30427== ==30848== Warning: invalid file descriptor 1048564 in syscall close() ==30848== Warning: invalid file descriptor 1048565 in syscall close() ==30848== Warning: invalid file descriptor 1048566 in syscall close() ==30848== Warning: invalid file descriptor 1048567 in syscall close() ==30848== Use --log-fd= to select an alternative log fd. ==30848== Warning: invalid file descriptor 1048568 in syscall close() ==30848== Warning: invalid file descriptor 1048569 in syscall close() ==30851== Warning: invalid file descriptor 1048564 in syscall close() ==30851== Warning: invalid file descriptor 1048565 in syscall close() ==30851== Warning: invalid file descriptor 1048566 in syscall close() ==30851== Warning: invalid file descriptor 1048567 in syscall close() ==30851== Use --log-fd= to select an alternative log fd. ==30851== Warning: invalid file descriptor 1048568 in syscall close() ==30851== Warning: invalid file descriptor 1048569 in syscall close() ==30854== Warning: invalid file descriptor 1048564 in syscall close() ==30854== Warning: invalid file descriptor 1048565 in syscall close() ==30854== Warning: invalid file descriptor 1048566 in syscall close() ==30854== Warning: invalid file descriptor 1048567 in syscall close() ==30854== Use --log-fd= to select an alternative log fd. ==30854== Warning: invalid file descriptor 1048568 in syscall close() ==30854== Warning: invalid file descriptor 1048569 in syscall close() ==30857== Warning: invalid file descriptor 1048564 in syscall close() ==30857== Warning: invalid file descriptor 1048565 in syscall close() ==30857== Warning: invalid file descriptor 1048566 in syscall close() ==30857== Warning: invalid file descriptor 1048567 in syscall close() ==30857== Use --log-fd= to select an alternative log fd. ==30857== Warning: invalid file descriptor 1048568 in syscall close() ==30857== Warning: invalid file descriptor 1048569 in syscall close() ==30860== Warning: invalid file descriptor 1048564 in syscall close() ==30860== Warning: invalid file descriptor 1048565 in syscall close() ==30860== Warning: invalid file descriptor 1048566 in syscall close() ==30860== Warning: invalid file descriptor 1048567 in syscall close() ==30860== Use --log-fd= to select an alternative log fd. ==30860== Warning: invalid file descriptor 1048568 in syscall close() ==30860== Warning: invalid file descriptor 1048569 in syscall close() ==30861== Warning: invalid file descriptor 1048564 in syscall close() ==30861== Warning: invalid file descriptor 1048565 in syscall close() ==30861== Warning: invalid file descriptor 1048566 in syscall close() ==30861== Warning: invalid file descriptor 1048567 in syscall close() ==30861== Use --log-fd= to select an alternative log fd. ==30861== Warning: invalid file descriptor 1048568 in syscall close() ==30861== Warning: invalid file descriptor 1048569 in syscall close() ==30862== Warning: invalid file descriptor 1048564 in syscall close() ==30862== Warning: invalid file descriptor 1048565 in syscall close() ==30862== Warning: invalid file descriptor 1048566 in syscall close() ==30862== Warning: invalid file descriptor 1048567 in syscall close() ==30862== Use --log-fd= to select an alternative log fd. ==30862== Warning: invalid file descriptor 1048568 in syscall close() ==30862== Warning: invalid file descriptor 1048569 in syscall close() ==30863== Warning: invalid file descriptor 1048564 in syscall close() ==30863== Warning: invalid file descriptor 1048565 in syscall close() ==30863== Warning: invalid file descriptor 1048566 in syscall close() ==30863== Warning: invalid file descriptor 1048567 in syscall close() ==30863== Use --log-fd= to select an alternative log fd. ==30863== Warning: invalid file descriptor 1048568 in syscall close() ==30863== Warning: invalid file descriptor 1048569 in syscall close() ==30427== ==30427== HEAP SUMMARY: ==30427== in use at exit: 1,780,719 bytes in 1,488 blocks ==30427== total heap usage: 28,449 allocs, 26,961 frees, 42,738,676 bytes allocated ==30427== ==30427== LEAK SUMMARY: ==30427== definitely lost: 0 bytes in 0 blocks ==30427== indirectly lost: 0 bytes in 0 blocks ==30427== possibly lost: 178,423 bytes in 96 blocks ==30427== still reachable: 1,602,296 bytes in 1,392 blocks ==30427== suppressed: 0 bytes in 0 blocks ==30427== Rerun with --leak-check=full to see details of leaked memory ==30427== ==30427== For counts of detected and suppressed errors, rerun with: -v ==30427== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16445 from 622) ================================================================================ 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.