!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000 Supported species : Ag random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 209.19344306571463 Forces: 1 -8.84793429e+00 -1.56039799e+01 -1.67284967e+01 2 -6.73589753e+00 1.01626328e+01 -1.46232085e+01 3 7.59950895e+00 -2.40893981e+01 -9.93510119e+00 4 -1.59001381e+01 8.32980875e+00 4.74406626e+00 5 -2.24853928e+00 -2.55227146e+01 -8.23173261e+00 6 1.61124523e+01 9.65512030e+00 -1.71762121e+01 7 1.70404509e+01 -3.74832936e+01 -2.28625717e+01 8 -1.74720376e+01 -1.47750003e+01 -5.05338488e+00 9 -1.63743139e+01 -1.21033692e+01 -2.81557669e+01 10 -5.19154224e+00 3.04080762e+01 -3.02999950e+01 11 -3.30193854e+00 -2.05210508e+01 3.28367953e+00 12 -2.01791613e+01 2.92521554e+01 1.55002943e+00 13 -4.72238028e+00 -1.99017675e+01 -5.45471482e+01 14 1.51463503e+01 1.85701264e+01 -1.32445865e+01 15 4.99188336e+01 -1.28812876e+01 4.82708645e+00 16 5.88090818e+00 4.55192881e+01 1.58671430e+01 17 -2.65632747e+01 -1.44430816e+01 -6.30642812e+00 18 5.36476326e+00 1.70027911e+01 9.69460344e+00 19 1.23810808e+01 -1.83445512e+01 1.56410360e+01 20 -1.17024606e+01 1.41093494e+01 1.35404028e+01 21 -1.90114587e+01 -1.80492160e+01 1.28468724e+01 22 3.03914894e+01 2.77754069e+01 2.17964523e+01 23 7.20016698e+00 -3.59809168e+00 1.55197016e+01 24 7.98725160e+00 -9.93032408e+00 1.03743224e+01 25 -2.17073970e+01 -1.14200958e+01 2.09547806e+01 26 -9.56096456e+00 3.22513634e+01 -1.33077414e+01 27 1.07612146e+00 -3.29801789e+01 1.72483328e+01 28 -3.39541532e+01 2.68720602e+01 8.77770888e+00 29 -1.02786088e+01 -1.62163932e+01 1.16180929e+01 30 1.73589091e+01 2.52596403e+01 6.13271140e+00 31 2.69128342e+01 -1.32239709e+01 1.99022472e+01 32 1.33810797e+01 2.59199456e+01 2.61531044e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 209.19344306571463 Forces: 1 -8.84793429e+00 -1.56039799e+01 -1.67284967e+01 2 -6.73589753e+00 1.01626328e+01 -1.46232085e+01 3 7.59950895e+00 -2.40893981e+01 -9.93510119e+00 4 -1.59001381e+01 8.32980875e+00 4.74406626e+00 5 -2.24853928e+00 -2.55227146e+01 -8.23173261e+00 6 1.61124523e+01 9.65512030e+00 -1.71762121e+01 7 1.70404509e+01 -3.74832936e+01 -2.28625717e+01 8 -1.74720376e+01 -1.47750003e+01 -5.05338488e+00 9 -1.63743139e+01 -1.21033692e+01 -2.81557669e+01 10 -5.19154224e+00 3.04080762e+01 -3.02999950e+01 11 -3.30193854e+00 -2.05210508e+01 3.28367953e+00 12 -2.01791613e+01 2.92521554e+01 1.55002943e+00 13 -4.72238028e+00 -1.99017675e+01 -5.45471482e+01 14 1.51463503e+01 1.85701264e+01 -1.32445865e+01 15 4.99188336e+01 -1.28812876e+01 4.82708645e+00 16 5.88090818e+00 4.55192881e+01 1.58671430e+01 17 -2.65632747e+01 -1.44430816e+01 -6.30642812e+00 18 5.36476326e+00 1.70027911e+01 9.69460344e+00 19 1.23810808e+01 -1.83445512e+01 1.56410360e+01 20 -1.17024606e+01 1.41093494e+01 1.35404028e+01 21 -1.90114587e+01 -1.80492160e+01 1.28468724e+01 22 3.03914894e+01 2.77754069e+01 2.17964523e+01 23 7.20016698e+00 -3.59809168e+00 1.55197016e+01 24 7.98725160e+00 -9.93032408e+00 1.03743224e+01 25 -2.17073970e+01 -1.14200958e+01 2.09547806e+01 26 -9.56096456e+00 3.22513634e+01 -1.33077414e+01 27 1.07612146e+00 -3.29801789e+01 1.72483328e+01 28 -3.39541532e+01 2.68720602e+01 8.77770888e+00 29 -1.02786088e+01 -1.62163932e+01 1.16180929e+01 30 1.73589091e+01 2.52596403e+01 6.13271140e+00 31 2.69128342e+01 -1.32239709e+01 1.99022472e+01 32 1.33810797e+01 2.59199456e+01 2.61531044e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24905== Memcheck, a memory error detector ==24905== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==24905== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==24905== Command: python runner2.py EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000 ==24905== ==26412== Warning: invalid file descriptor 1048564 in syscall close() ==26412== Warning: invalid file descriptor 1048565 in syscall close() ==26412== Warning: invalid file descriptor 1048566 in syscall close() ==26412== Warning: invalid file descriptor 1048567 in syscall close() ==26412== Use --log-fd= to select an alternative log fd. ==26412== Warning: invalid file descriptor 1048568 in syscall close() ==26412== Warning: invalid file descriptor 1048569 in syscall close() ==26418== Warning: invalid file descriptor 1048564 in syscall close() ==26418== Warning: invalid file descriptor 1048565 in syscall close() ==26418== Warning: invalid file descriptor 1048566 in syscall close() ==26418== Warning: invalid file descriptor 1048567 in syscall close() ==26418== Use --log-fd= to select an alternative log fd. ==26418== Warning: invalid file descriptor 1048568 in syscall close() ==26418== Warning: invalid file descriptor 1048569 in syscall close() ==26510== Warning: invalid file descriptor 1048564 in syscall close() ==26510== Warning: invalid file descriptor 1048565 in syscall close() ==26510== Warning: invalid file descriptor 1048566 in syscall close() ==26510== Warning: invalid file descriptor 1048567 in syscall close() ==26510== Use --log-fd= to select an alternative log fd. ==26510== Warning: invalid file descriptor 1048568 in syscall close() ==26510== Warning: invalid file descriptor 1048569 in syscall close() ==26521== Warning: invalid file descriptor 1048564 in syscall close() ==26521== Warning: invalid file descriptor 1048565 in syscall close() ==26521== Warning: invalid file descriptor 1048566 in syscall close() ==26521== Warning: invalid file descriptor 1048567 in syscall close() ==26521== Use --log-fd= to select an alternative log fd. ==26521== Warning: invalid file descriptor 1048568 in syscall close() ==26521== Warning: invalid file descriptor 1048569 in syscall close() ==26529== Warning: invalid file descriptor 1048564 in syscall close() ==26529== Warning: invalid file descriptor 1048565 in syscall close() ==26529== Warning: invalid file descriptor 1048566 in syscall close() ==26529== Warning: invalid file descriptor 1048567 in syscall close() ==26529== Use --log-fd= to select an alternative log fd. ==26529== Warning: invalid file descriptor 1048568 in syscall close() ==26529== Warning: invalid file descriptor 1048569 in syscall close() ==26530== Warning: invalid file descriptor 1048564 in syscall close() ==26530== Warning: invalid file descriptor 1048565 in syscall close() ==26530== Warning: invalid file descriptor 1048566 in syscall close() ==26530== Warning: invalid file descriptor 1048567 in syscall close() ==26530== Use --log-fd= to select an alternative log fd. ==26530== Warning: invalid file descriptor 1048568 in syscall close() ==26530== Warning: invalid file descriptor 1048569 in syscall close() ==24905== ==24905== HEAP SUMMARY: ==24905== in use at exit: 1,718,308 bytes in 1,321 blocks ==24905== total heap usage: 31,220 allocs, 29,899 frees, 39,119,070 bytes allocated ==24905== ==24905== LEAK SUMMARY: ==24905== definitely lost: 0 bytes in 0 blocks ==24905== indirectly lost: 0 bytes in 0 blocks ==24905== possibly lost: 178,943 bytes in 97 blocks ==24905== still reachable: 1,539,365 bytes in 1,224 blocks ==24905== suppressed: 0 bytes in 0 blocks ==24905== Rerun with --leak-check=full to see details of leaked memory ==24905== ==24905== For counts of detected and suppressed errors, rerun with: -v ==24905== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16373 from 612) ================================================================================ 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.