!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_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 = 840.928764856622 Forces: 1 -3.95167146e+01 -6.02291255e+01 -7.15777356e+01 2 -3.27642288e+01 4.16727392e+01 -4.17894355e+01 3 4.11346533e+01 -7.58653790e+01 -2.95439638e+01 4 -4.66741913e+01 2.21741203e+01 1.84660313e+01 5 9.96598618e-01 -9.32610032e+01 -4.31616997e+01 6 4.69558904e+01 3.75249916e+01 -5.49027979e+01 7 8.09864106e+01 -1.38638398e+02 -7.64979550e+01 8 -7.38869342e+01 -7.57558985e+01 -2.88633504e+01 9 -6.72438306e+01 -5.99230112e+01 -1.14906842e+02 10 -2.74493965e+01 1.54047476e+02 -1.23715470e+02 11 -3.71543394e+01 -1.03559169e+02 2.81289861e+01 12 -8.48090253e+01 1.22812650e+02 9.92788359e+00 13 3.90677912e+01 -7.94879360e+01 -1.99467084e+02 14 4.37854521e+01 6.34310244e+01 -5.16559111e+01 15 1.87129429e+02 -3.51968482e+01 1.14779613e+01 16 5.61792106e+01 1.95731113e+02 5.33851149e+01 17 -1.23097794e+02 -6.58254173e+01 -3.62462586e+01 18 2.21833086e+01 8.96705049e+01 -6.56684627e+00 19 4.24661187e+01 -1.18978124e+02 7.09734990e+01 20 -5.27773251e+01 7.27168580e+01 6.28335891e+01 21 -9.34129245e+01 -7.91726173e+01 3.26017523e+01 22 1.29025407e+02 1.16167581e+02 7.07046463e+01 23 3.48286365e+01 -1.66468078e+01 7.53209642e+01 24 5.11034829e+01 3.18035018e+01 4.83420171e+01 25 -9.60651473e+01 -4.29291892e+01 1.05939884e+02 26 -4.18433863e+01 1.43501560e+02 -4.68432699e+01 27 6.18783816e+00 -1.46737365e+02 6.56308178e+01 28 -1.18586911e+02 8.65945785e+01 2.93781727e+01 29 -4.02413792e+01 -9.01666410e+01 6.52527700e+01 30 6.38583271e+01 1.07039948e+02 -4.02465198e+01 31 8.98105702e+01 -1.03883578e+02 1.00497249e+02 32 3.98244046e+01 1.01367863e+02 1.17123800e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 840.928764856622 Forces: 1 -3.95167146e+01 -6.02291255e+01 -7.15777356e+01 2 -3.27642288e+01 4.16727392e+01 -4.17894355e+01 3 4.11346533e+01 -7.58653790e+01 -2.95439638e+01 4 -4.66741913e+01 2.21741203e+01 1.84660313e+01 5 9.96598618e-01 -9.32610032e+01 -4.31616997e+01 6 4.69558904e+01 3.75249916e+01 -5.49027979e+01 7 8.09864106e+01 -1.38638398e+02 -7.64979550e+01 8 -7.38869342e+01 -7.57558985e+01 -2.88633504e+01 9 -6.72438306e+01 -5.99230112e+01 -1.14906842e+02 10 -2.74493965e+01 1.54047476e+02 -1.23715470e+02 11 -3.71543394e+01 -1.03559169e+02 2.81289861e+01 12 -8.48090253e+01 1.22812650e+02 9.92788359e+00 13 3.90677912e+01 -7.94879360e+01 -1.99467084e+02 14 4.37854521e+01 6.34310244e+01 -5.16559111e+01 15 1.87129429e+02 -3.51968482e+01 1.14779613e+01 16 5.61792106e+01 1.95731113e+02 5.33851149e+01 17 -1.23097794e+02 -6.58254173e+01 -3.62462586e+01 18 2.21833086e+01 8.96705049e+01 -6.56684627e+00 19 4.24661187e+01 -1.18978124e+02 7.09734990e+01 20 -5.27773251e+01 7.27168580e+01 6.28335891e+01 21 -9.34129245e+01 -7.91726173e+01 3.26017523e+01 22 1.29025407e+02 1.16167581e+02 7.07046463e+01 23 3.48286365e+01 -1.66468078e+01 7.53209642e+01 24 5.11034829e+01 3.18035018e+01 4.83420171e+01 25 -9.60651473e+01 -4.29291892e+01 1.05939884e+02 26 -4.18433863e+01 1.43501560e+02 -4.68432699e+01 27 6.18783816e+00 -1.46737365e+02 6.56308178e+01 28 -1.18586911e+02 8.65945785e+01 2.93781727e+01 29 -4.02413792e+01 -9.01666410e+01 6.52527700e+01 30 6.38583271e+01 1.07039948e+02 -4.02465198e+01 31 8.98105702e+01 -1.03883578e+02 1.00497249e+02 32 3.98244046e+01 1.01367863e+02 1.17123800e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==40305== Memcheck, a memory error detector ==40305== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==40305== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==40305== Command: python runner2.py EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 ==40305== ==40729== Warning: invalid file descriptor 1048564 in syscall close() ==40729== Warning: invalid file descriptor 1048565 in syscall close() ==40729== Warning: invalid file descriptor 1048566 in syscall close() ==40729== Warning: invalid file descriptor 1048567 in syscall close() ==40729== Use --log-fd= to select an alternative log fd. ==40729== Warning: invalid file descriptor 1048568 in syscall close() ==40729== Warning: invalid file descriptor 1048569 in syscall close() ==40730== Warning: invalid file descriptor 1048564 in syscall close() ==40730== Warning: invalid file descriptor 1048565 in syscall close() ==40730== Warning: invalid file descriptor 1048566 in syscall close() ==40730== Warning: invalid file descriptor 1048567 in syscall close() ==40730== Use --log-fd= to select an alternative log fd. ==40730== Warning: invalid file descriptor 1048568 in syscall close() ==40730== Warning: invalid file descriptor 1048569 in syscall close() ==40733== Warning: invalid file descriptor 1048564 in syscall close() ==40733== Warning: invalid file descriptor 1048565 in syscall close() ==40733== Warning: invalid file descriptor 1048566 in syscall close() ==40733== Warning: invalid file descriptor 1048567 in syscall close() ==40733== Use --log-fd= to select an alternative log fd. ==40733== Warning: invalid file descriptor 1048568 in syscall close() ==40733== Warning: invalid file descriptor 1048569 in syscall close() ==40734== Warning: invalid file descriptor 1048564 in syscall close() ==40734== Warning: invalid file descriptor 1048565 in syscall close() ==40734== Warning: invalid file descriptor 1048566 in syscall close() ==40734== Warning: invalid file descriptor 1048567 in syscall close() ==40734== Use --log-fd= to select an alternative log fd. ==40734== Warning: invalid file descriptor 1048568 in syscall close() ==40734== Warning: invalid file descriptor 1048569 in syscall close() ==40735== Warning: invalid file descriptor 1048564 in syscall close() ==40735== Warning: invalid file descriptor 1048565 in syscall close() ==40735== Warning: invalid file descriptor 1048566 in syscall close() ==40735== Warning: invalid file descriptor 1048567 in syscall close() ==40735== Use --log-fd= to select an alternative log fd. ==40735== Warning: invalid file descriptor 1048568 in syscall close() ==40735== Warning: invalid file descriptor 1048569 in syscall close() ==40736== Warning: invalid file descriptor 1048564 in syscall close() ==40736== Warning: invalid file descriptor 1048565 in syscall close() ==40736== Warning: invalid file descriptor 1048566 in syscall close() ==40736== Warning: invalid file descriptor 1048567 in syscall close() ==40736== Use --log-fd= to select an alternative log fd. ==40736== Warning: invalid file descriptor 1048568 in syscall close() ==40736== Warning: invalid file descriptor 1048569 in syscall close() ==40305== ==40305== HEAP SUMMARY: ==40305== in use at exit: 1,718,292 bytes in 1,321 blocks ==40305== total heap usage: 31,120 allocs, 29,799 frees, 125,050,264 bytes allocated ==40305== ==40305== LEAK SUMMARY: ==40305== definitely lost: 0 bytes in 0 blocks ==40305== indirectly lost: 0 bytes in 0 blocks ==40305== possibly lost: 178,943 bytes in 97 blocks ==40305== still reachable: 1,539,349 bytes in 1,224 blocks ==40305== suppressed: 0 bytes in 0 blocks ==40305== Rerun with --leak-check=full to see details of leaked memory ==40305== ==40305== For counts of detected and suppressed errors, rerun with: -v ==40305== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16383 from 615) ================================================================================ 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.