!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : SW_LeeHwang_2012GGA_Si__MO_040570764911_001 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 563.0426710212548 Forces: 1 -2.07575140e+01 -1.52154835e+01 -2.03117620e+01 2 -1.24681720e+01 -4.13856626e+00 -5.49499641e+01 3 -1.10142292e+01 -5.10603214e+01 -8.06403830e+00 4 -4.70143779e+01 -5.50742882e+00 -5.68329468e+00 5 7.99853820e+00 -4.35243583e+01 -2.93045040e+01 6 3.08700902e+01 -9.67069739e+00 -3.68565091e+01 7 2.72265564e+01 -5.75065197e+01 -3.96141148e+01 8 1.14213548e+00 -2.69861946e+01 -8.20816059e+00 9 -2.76395237e+01 1.85168331e+00 -4.35285535e+01 10 -9.45359871e+00 4.20527810e+01 -4.44719069e+01 11 -3.52460650e+01 -3.27365755e+00 -1.67860754e+01 12 -3.90028818e+01 3.42815412e+01 -6.00334406e+00 13 1.23865015e+01 8.42470678e+00 -7.82273454e+01 14 2.28285536e+01 1.84153496e+01 -2.34107569e+01 15 8.17573115e+01 1.31579860e+01 -1.23632303e+01 16 1.14124903e+01 8.96471688e+01 -3.16881289e+01 17 -3.05980087e+01 -2.50412399e+01 6.00592628e+00 18 -6.95460148e+00 -1.35635940e+01 1.53570509e+01 19 1.32829814e+00 -2.58815113e+01 2.94429099e+01 20 -2.80757757e+01 -9.20795739e-01 2.56780925e+01 21 -1.51061749e+00 -4.71234542e+01 2.17526351e+01 22 6.35068081e+01 7.60081765e+00 2.89172366e+01 23 1.33811361e+01 -1.27418943e+01 2.71575925e+01 24 7.80778883e-01 -1.22632262e+01 4.79193755e+01 25 -6.18744655e+01 4.26686940e-01 1.44133984e+01 26 -2.99755490e+01 6.58569453e+01 1.84157603e+01 27 -1.61288625e+01 -1.45646949e+01 5.60164770e+01 28 -3.83805989e+01 2.52765718e+01 1.58317569e+01 29 2.80707930e+01 -1.59325744e+00 4.12216754e+01 30 5.05491117e+01 3.16233469e+01 1.33406723e+01 31 4.33308619e+01 3.61014296e-01 4.61668227e+01 32 1.95248768e+01 3.16002962e+01 5.18343065e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 563.0426710212548 Forces: 1 -2.07575140e+01 -1.52154835e+01 -2.03117620e+01 2 -1.24681720e+01 -4.13856626e+00 -5.49499641e+01 3 -1.10142292e+01 -5.10603214e+01 -8.06403830e+00 4 -4.70143779e+01 -5.50742882e+00 -5.68329468e+00 5 7.99853820e+00 -4.35243583e+01 -2.93045040e+01 6 3.08700902e+01 -9.67069739e+00 -3.68565091e+01 7 2.72265564e+01 -5.75065197e+01 -3.96141148e+01 8 1.14213548e+00 -2.69861946e+01 -8.20816059e+00 9 -2.76395237e+01 1.85168331e+00 -4.35285535e+01 10 -9.45359871e+00 4.20527810e+01 -4.44719069e+01 11 -3.52460650e+01 -3.27365755e+00 -1.67860754e+01 12 -3.90028818e+01 3.42815412e+01 -6.00334406e+00 13 1.23865015e+01 8.42470678e+00 -7.82273454e+01 14 2.28285536e+01 1.84153496e+01 -2.34107569e+01 15 8.17573115e+01 1.31579860e+01 -1.23632303e+01 16 1.14124903e+01 8.96471688e+01 -3.16881289e+01 17 -3.05980087e+01 -2.50412399e+01 6.00592628e+00 18 -6.95460148e+00 -1.35635940e+01 1.53570509e+01 19 1.32829814e+00 -2.58815113e+01 2.94429099e+01 20 -2.80757757e+01 -9.20795739e-01 2.56780925e+01 21 -1.51061749e+00 -4.71234542e+01 2.17526351e+01 22 6.35068081e+01 7.60081765e+00 2.89172366e+01 23 1.33811361e+01 -1.27418943e+01 2.71575925e+01 24 7.80778883e-01 -1.22632262e+01 4.79193755e+01 25 -6.18744655e+01 4.26686940e-01 1.44133984e+01 26 -2.99755490e+01 6.58569453e+01 1.84157603e+01 27 -1.61288625e+01 -1.45646949e+01 5.60164770e+01 28 -3.83805989e+01 2.52765718e+01 1.58317569e+01 29 2.80707930e+01 -1.59325744e+00 4.12216754e+01 30 5.05491117e+01 3.16233469e+01 1.33406723e+01 31 4.33308619e+01 3.61014296e-01 4.61668227e+01 32 1.95248768e+01 3.16002962e+01 5.18343065e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==2442224== Memcheck, a memory error detector ==2442224== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==2442224== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==2442224== Command: python runner2.py SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==2442224== ==2442913== Warning: invalid file descriptor 1024 in syscall close() ==2442913== Warning: invalid file descriptor 1025 in syscall close() ==2442913== Warning: invalid file descriptor 1026 in syscall close() ==2442913== Warning: invalid file descriptor 1027 in syscall close() ==2442913== Use --log-fd= to select an alternative log fd. ==2442913== Warning: invalid file descriptor 1028 in syscall close() ==2442913== Warning: invalid file descriptor 1029 in syscall close() ==2442224== ==2442224== HEAP SUMMARY: ==2442224== in use at exit: 2,257,559 bytes in 1,700 blocks ==2442224== total heap usage: 46,089 allocs, 44,389 frees, 58,229,815 bytes allocated ==2442224== ==2442224== LEAK SUMMARY: ==2442224== definitely lost: 0 bytes in 0 blocks ==2442224== indirectly lost: 0 bytes in 0 blocks ==2442224== possibly lost: 180,827 bytes in 103 blocks ==2442224== still reachable: 2,076,700 bytes in 1,596 blocks ==2442224== of which reachable via heuristic: ==2442224== stdstring : 38 bytes in 1 blocks ==2442224== suppressed: 32 bytes in 1 blocks ==2442224== Rerun with --leak-check=full to see details of leaked memory ==2442224== ==2442224== For lists of detected and suppressed errors, rerun with: -s ==2442224== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7821 from 559) ================================================================================ 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.