!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 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 = 1067.5592763637428 Forces: 1 -4.87396096e+01 -7.30632593e+01 -8.18774656e+01 2 -6.43728990e+01 8.53354175e+01 -9.82419891e+01 3 2.36250441e+00 -1.22718989e+02 -1.29942427e+01 4 -7.00085552e+01 2.14170361e+01 2.34296526e+01 5 9.48489028e+01 -1.50369791e+02 -5.48416920e+01 6 3.31489461e+01 2.13077255e+01 -6.30038635e+01 7 1.01238438e+02 -2.31704434e+02 -1.92945619e+02 8 -6.55756938e+01 -9.85747231e+01 -9.36516684e+01 9 -9.63925821e+01 -1.15170283e+02 -1.94425330e+02 10 -4.49237859e+01 2.54018498e+02 -2.11464727e+02 11 -9.92982255e+01 -1.47788966e+02 7.63613400e+01 12 -1.49091363e+02 1.78412881e+02 6.98867794e+01 13 1.12674926e+02 -1.42599297e+02 -3.42762123e+02 14 5.91593615e+01 7.25156094e+01 -6.40759330e+01 15 2.96458715e+02 -4.84455627e+01 -3.52565614e+01 16 8.13451688e+01 3.21966427e+02 1.04660425e+02 17 -1.22270700e+02 -5.53179143e+01 -2.84946794e+01 18 -9.39992255e+01 6.66932685e+01 7.79321495e+01 19 4.68061556e+01 -9.83681863e+01 7.93666624e+01 20 -4.61641547e+01 6.82554164e+01 5.77054558e+01 21 -8.72833568e+01 -1.40801142e+02 8.71139509e+01 22 1.96692009e+02 1.56318693e+02 1.51920400e+02 23 3.97226266e+01 -2.25344461e+01 7.23777332e+01 24 2.64673712e+01 5.91233357e+00 6.60749710e+01 25 -1.42364196e+02 -4.40524557e+01 1.06705583e+02 26 -7.38368097e+01 2.09181085e+02 -7.86078036e+01 27 1.73246561e+01 -2.36434460e+02 1.12103104e+02 28 -1.89383773e+02 1.49386655e+02 5.18731626e+01 29 -5.09669846e+01 -9.02401622e+01 1.06971073e+02 30 1.00331578e+02 1.47675233e+02 1.34963995e+01 31 1.54701774e+02 -9.02005141e+01 1.28498549e+02 32 8.13887810e+01 1.49988307e+02 1.66166307e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1067.5592763637428 Forces: 1 -4.87396096e+01 -7.30632593e+01 -8.18774656e+01 2 -6.43728990e+01 8.53354175e+01 -9.82419891e+01 3 2.36250441e+00 -1.22718989e+02 -1.29942427e+01 4 -7.00085552e+01 2.14170361e+01 2.34296526e+01 5 9.48489028e+01 -1.50369791e+02 -5.48416920e+01 6 3.31489461e+01 2.13077255e+01 -6.30038635e+01 7 1.01238438e+02 -2.31704434e+02 -1.92945619e+02 8 -6.55756938e+01 -9.85747231e+01 -9.36516684e+01 9 -9.63925821e+01 -1.15170283e+02 -1.94425330e+02 10 -4.49237859e+01 2.54018498e+02 -2.11464727e+02 11 -9.92982255e+01 -1.47788966e+02 7.63613400e+01 12 -1.49091363e+02 1.78412881e+02 6.98867794e+01 13 1.12674926e+02 -1.42599297e+02 -3.42762123e+02 14 5.91593615e+01 7.25156094e+01 -6.40759330e+01 15 2.96458715e+02 -4.84455627e+01 -3.52565614e+01 16 8.13451688e+01 3.21966427e+02 1.04660425e+02 17 -1.22270700e+02 -5.53179143e+01 -2.84946794e+01 18 -9.39992255e+01 6.66932685e+01 7.79321495e+01 19 4.68061556e+01 -9.83681863e+01 7.93666624e+01 20 -4.61641547e+01 6.82554164e+01 5.77054558e+01 21 -8.72833568e+01 -1.40801142e+02 8.71139509e+01 22 1.96692009e+02 1.56318693e+02 1.51920400e+02 23 3.97226266e+01 -2.25344461e+01 7.23777332e+01 24 2.64673712e+01 5.91233357e+00 6.60749710e+01 25 -1.42364196e+02 -4.40524557e+01 1.06705583e+02 26 -7.38368097e+01 2.09181085e+02 -7.86078036e+01 27 1.73246561e+01 -2.36434460e+02 1.12103104e+02 28 -1.89383773e+02 1.49386655e+02 5.18731626e+01 29 -5.09669846e+01 -9.02401622e+01 1.06971073e+02 30 1.00331578e+02 1.47675233e+02 1.34963995e+01 31 1.54701774e+02 -9.02005141e+01 1.28498549e+02 32 8.13887810e+01 1.49988307e+02 1.66166307e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==10576== Memcheck, a memory error detector ==10576== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==10576== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==10576== Command: python runner2.py EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 ==10576== ==12297== Warning: invalid file descriptor 1048564 in syscall close() ==12297== Warning: invalid file descriptor 1048565 in syscall close() ==12297== Warning: invalid file descriptor 1048566 in syscall close() ==12297== Warning: invalid file descriptor 1048567 in syscall close() ==12297== Use --log-fd= to select an alternative log fd. ==12297== Warning: invalid file descriptor 1048568 in syscall close() ==12297== Warning: invalid file descriptor 1048569 in syscall close() ==12299== Warning: invalid file descriptor 1048564 in syscall close() ==12299== Warning: invalid file descriptor 1048565 in syscall close() ==12299== Warning: invalid file descriptor 1048566 in syscall close() ==12299== Warning: invalid file descriptor 1048567 in syscall close() ==12299== Use --log-fd= to select an alternative log fd. ==12299== Warning: invalid file descriptor 1048568 in syscall close() ==12299== Warning: invalid file descriptor 1048569 in syscall close() Potential info: W potential Atomic number: 74 ==12356== Warning: invalid file descriptor 1048564 in syscall close() ==12356== Warning: invalid file descriptor 1048565 in syscall close() ==12356== Warning: invalid file descriptor 1048566 in syscall close() ==12356== Warning: invalid file descriptor 1048567 in syscall close() ==12356== Use --log-fd= to select an alternative log fd. ==12356== Warning: invalid file descriptor 1048568 in syscall close() ==12356== Warning: invalid file descriptor 1048569 in syscall close() ==12359== Warning: invalid file descriptor 1048564 in syscall close() ==12359== Warning: invalid file descriptor 1048565 in syscall close() ==12359== Warning: invalid file descriptor 1048566 in syscall close() ==12359== Warning: invalid file descriptor 1048567 in syscall close() ==12359== Use --log-fd= to select an alternative log fd. ==12359== Warning: invalid file descriptor 1048568 in syscall close() ==12359== Warning: invalid file descriptor 1048569 in syscall close() ==12361== Warning: invalid file descriptor 1048564 in syscall close() ==12361== Warning: invalid file descriptor 1048565 in syscall close() ==12361== Warning: invalid file descriptor 1048566 in syscall close() ==12361== Warning: invalid file descriptor 1048567 in syscall close() ==12361== Use --log-fd= to select an alternative log fd. ==12361== Warning: invalid file descriptor 1048568 in syscall close() ==12361== Warning: invalid file descriptor 1048569 in syscall close() ==12363== Warning: invalid file descriptor 1048564 in syscall close() ==12363== Warning: invalid file descriptor 1048565 in syscall close() ==12363== Warning: invalid file descriptor 1048566 in syscall close() ==12363== Warning: invalid file descriptor 1048567 in syscall close() ==12363== Use --log-fd= to select an alternative log fd. ==12363== Warning: invalid file descriptor 1048568 in syscall close() ==12363== Warning: invalid file descriptor 1048569 in syscall close() Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 ==10576== ==10576== HEAP SUMMARY: ==10576== in use at exit: 1,718,308 bytes in 1,321 blocks ==10576== total heap usage: 31,167 allocs, 29,846 frees, 38,177,905 bytes allocated ==10576== ==10576== LEAK SUMMARY: ==10576== definitely lost: 0 bytes in 0 blocks ==10576== indirectly lost: 0 bytes in 0 blocks ==10576== possibly lost: 178,943 bytes in 97 blocks ==10576== still reachable: 1,539,365 bytes in 1,224 blocks ==10576== suppressed: 0 bytes in 0 blocks ==10576== Rerun with --leak-check=full to see details of leaked memory ==10576== ==10576== For counts of detected and suppressed errors, rerun with: -v ==10576== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16376 from 616) ================================================================================ 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.