!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : TIDP_RajanWarnerCurtin_2016A_User01__MO_514760222899_000 Supported species : user01 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = user01 (Configuration in file "config-F-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11579.690726748166 Forces: 1 6.93061370e+00 2.70135614e+00 7.35196489e+00 2 -1.82897956e+02 9.57590528e+02 -5.53782519e+02 3 -5.06098139e+04 -7.81623294e+04 -3.04816584e+04 4 -5.11900755e+01 -1.27271759e+02 5.68478331e+01 5 -3.58168774e+02 -1.22575736e+03 3.73095703e+02 6 9.28088646e-01 1.59424209e+00 -3.70117963e+00 7 -9.89236741e+02 -2.51882887e+04 -7.99056120e+01 8 1.23792213e+03 2.53522560e+04 1.53677441e+02 9 -1.31783842e+02 -2.66211855e+00 -7.14552980e+02 10 -3.61299259e+03 3.54552684e+03 -8.64324430e+03 11 8.43756412e+02 -1.01702267e+03 -1.82124631e+03 12 -6.37117959e+02 2.58701025e+02 -7.96403604e+00 13 -1.21501159e+03 -1.26626443e+03 -9.37116007e+02 14 1.37178359e+03 1.66320951e+03 -4.57541959e+03 15 -1.39935363e+01 -5.67682917e+02 3.17271020e+03 16 4.23924748e+03 -2.91413934e+03 8.66923156e+03 17 -1.15110091e+02 -2.12958514e+01 1.36135940e+02 18 5.07293135e+04 7.81909568e+04 3.03382810e+04 19 1.01734591e+01 -4.51187692e+01 -2.10856670e+01 20 -2.07202644e+01 3.19833954e+01 6.68499004e+00 21 -2.58876984e+01 -1.71102332e+00 4.43044095e+00 22 3.23266558e+02 -8.80945153e-01 1.74324266e+02 23 6.34889709e+00 -7.48290048e-01 8.65718345e+00 24 1.51362404e+01 1.69804476e+01 2.64176716e+00 25 -7.28261905e+02 2.19800792e+02 2.34929022e+03 26 1.26643142e+03 3.22148766e+03 -3.79637752e+03 27 6.15993044e+03 -9.09950109e+03 -2.49699867e+03 28 -8.94737911e+03 6.59639525e+03 4.68511209e+03 29 -3.82918983e+03 -5.23434605e+03 1.16133978e+03 30 3.68246200e+03 5.49990639e+03 1.13314466e+03 31 7.88162035e+00 -9.09526195e-01 -6.52223754e+00 32 1.56724349e+03 -6.83159941e+02 1.70661799e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11579.690726748166 Forces: 1 6.93061370e+00 2.70135614e+00 7.35196489e+00 2 -1.82897956e+02 9.57590528e+02 -5.53782519e+02 3 -5.06098139e+04 -7.81623294e+04 -3.04816584e+04 4 -5.11900755e+01 -1.27271759e+02 5.68478331e+01 5 -3.58168774e+02 -1.22575736e+03 3.73095703e+02 6 9.28088646e-01 1.59424209e+00 -3.70117963e+00 7 -9.89236741e+02 -2.51882887e+04 -7.99056120e+01 8 1.23792213e+03 2.53522560e+04 1.53677441e+02 9 -1.31783842e+02 -2.66211855e+00 -7.14552980e+02 10 -3.61299259e+03 3.54552684e+03 -8.64324430e+03 11 8.43756412e+02 -1.01702267e+03 -1.82124631e+03 12 -6.37117959e+02 2.58701025e+02 -7.96403604e+00 13 -1.21501159e+03 -1.26626443e+03 -9.37116007e+02 14 1.37178359e+03 1.66320951e+03 -4.57541959e+03 15 -1.39935363e+01 -5.67682917e+02 3.17271020e+03 16 4.23924748e+03 -2.91413934e+03 8.66923156e+03 17 -1.15110091e+02 -2.12958514e+01 1.36135940e+02 18 5.07293135e+04 7.81909568e+04 3.03382810e+04 19 1.01734591e+01 -4.51187692e+01 -2.10856670e+01 20 -2.07202644e+01 3.19833954e+01 6.68499004e+00 21 -2.58876984e+01 -1.71102332e+00 4.43044095e+00 22 3.23266558e+02 -8.80945153e-01 1.74324266e+02 23 6.34889709e+00 -7.48290048e-01 8.65718345e+00 24 1.51362404e+01 1.69804476e+01 2.64176716e+00 25 -7.28261905e+02 2.19800792e+02 2.34929022e+03 26 1.26643142e+03 3.22148766e+03 -3.79637752e+03 27 6.15993044e+03 -9.09950109e+03 -2.49699867e+03 28 -8.94737911e+03 6.59639525e+03 4.68511209e+03 29 -3.82918983e+03 -5.23434605e+03 1.16133978e+03 30 3.68246200e+03 5.49990639e+03 1.13314466e+03 31 7.88162035e+00 -9.09526195e-01 -6.52223754e+00 32 1.56724349e+03 -6.83159941e+02 1.70661799e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==2057== Memcheck, a memory error detector ==2057== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==2057== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==2057== Command: python runner2.py TIDP_RajanWarnerCurtin_2016A_User01__MO_514760222899_000 ==2057== ==5708== Warning: invalid file descriptor 1048564 in syscall close() ==5708== Warning: invalid file descriptor 1048565 in syscall close() ==5708== Warning: invalid file descriptor 1048566 in syscall close() ==5708== Warning: invalid file descriptor 1048567 in syscall close() ==5708== Use --log-fd= to select an alternative log fd. ==5708== Warning: invalid file descriptor 1048568 in syscall close() ==5708== Warning: invalid file descriptor 1048569 in syscall close() ==5732== Warning: invalid file descriptor 1048564 in syscall close() ==5732== Warning: invalid file descriptor 1048565 in syscall close() ==5732== Warning: invalid file descriptor 1048566 in syscall close() ==5732== Warning: invalid file descriptor 1048567 in syscall close() ==5732== Use --log-fd= to select an alternative log fd. ==5732== Warning: invalid file descriptor 1048568 in syscall close() ==5732== Warning: invalid file descriptor 1048569 in syscall close() ==5888== Warning: invalid file descriptor 1048564 in syscall close() ==5888== Warning: invalid file descriptor 1048565 in syscall close() ==5888== Warning: invalid file descriptor 1048566 in syscall close() ==5888== Warning: invalid file descriptor 1048567 in syscall close() ==5888== Use --log-fd= to select an alternative log fd. ==5888== Warning: invalid file descriptor 1048568 in syscall close() ==5888== Warning: invalid file descriptor 1048569 in syscall close() ==5892== Warning: invalid file descriptor 1048564 in syscall close() ==5892== Warning: invalid file descriptor 1048565 in syscall close() ==5892== Warning: invalid file descriptor 1048566 in syscall close() ==5892== Warning: invalid file descriptor 1048567 in syscall close() ==5892== Use --log-fd= to select an alternative log fd. ==5892== Warning: invalid file descriptor 1048568 in syscall close() ==5892== Warning: invalid file descriptor 1048569 in syscall close() ==5897== Warning: invalid file descriptor 1048564 in syscall close() ==5897== Warning: invalid file descriptor 1048565 in syscall close() ==5897== Warning: invalid file descriptor 1048566 in syscall close() ==5897== Warning: invalid file descriptor 1048567 in syscall close() ==5897== Use --log-fd= to select an alternative log fd. ==5897== Warning: invalid file descriptor 1048568 in syscall close() ==5897== Warning: invalid file descriptor 1048569 in syscall close() ==5901== Warning: invalid file descriptor 1048564 in syscall close() ==5901== Warning: invalid file descriptor 1048565 in syscall close() ==5901== Warning: invalid file descriptor 1048566 in syscall close() ==5901== Warning: invalid file descriptor 1048567 in syscall close() ==5901== Use --log-fd= to select an alternative log fd. ==5901== Warning: invalid file descriptor 1048568 in syscall close() ==5901== Warning: invalid file descriptor 1048569 in syscall close() ==2057== ==2057== HEAP SUMMARY: ==2057== in use at exit: 1,718,292 bytes in 1,321 blocks ==2057== total heap usage: 31,373 allocs, 30,052 frees, 38,090,311 bytes allocated ==2057== ==2057== LEAK SUMMARY: ==2057== definitely lost: 0 bytes in 0 blocks ==2057== indirectly lost: 0 bytes in 0 blocks ==2057== possibly lost: 178,943 bytes in 97 blocks ==2057== still reachable: 1,539,349 bytes in 1,224 blocks ==2057== suppressed: 0 bytes in 0 blocks ==2057== Rerun with --leak-check=full to see details of leaked memory ==2057== ==2057== For counts of detected and suppressed errors, rerun with: -v ==2057== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16342 from 601) ================================================================================ 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.