!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : TIDP_RajanWarnerCurtin_2016C_User01__MO_072437275969_001 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 = 2004.7019886758983 Forces: 1 -2.74762038e+02 -1.14507320e+03 -1.39752862e+03 2 -2.83590195e+03 8.03603072e+02 -3.54872736e+02 3 1.24298352e+02 -1.65196148e+02 7.26011405e+01 4 1.61958210e+02 1.30437575e+03 1.32426528e+03 5 2.83763910e+03 -7.95013537e+02 3.57783778e+02 6 -5.70439000e+00 -6.43632084e-01 6.07881596e+00 7 1.58277617e+02 8.74864452e+02 -2.87081138e+03 8 -4.45039589e+02 -1.49073716e+03 8.66180141e+01 9 -1.51517199e+03 -6.83599547e+02 -3.68680408e+02 10 1.46776207e+03 7.52171814e+02 2.75581629e+02 11 3.69649150e+01 -6.75735144e+01 7.60426129e+01 12 4.86646359e+00 -3.54129997e+00 2.68858658e+00 13 -1.83696750e+03 -1.03520825e+03 -8.50975757e+02 14 1.16387072e+03 1.15880774e+03 -4.25584364e+02 15 1.29150965e+03 1.22575440e+03 9.45287078e+02 16 -1.71629471e+02 1.09885293e+02 2.30283819e+02 17 -5.26887783e+02 -3.39866823e+02 1.61005795e+02 18 5.23670686e+02 3.47687526e+02 -1.59872452e+02 19 3.28516541e+03 -1.87547533e+03 7.90853811e+02 20 -3.28394640e+03 1.87937964e+03 -7.90028941e+02 21 -6.23253787e+02 -1.22050137e+03 2.42114863e+03 22 4.33516268e+02 3.36334709e+02 3.55316523e+02 23 2.30894655e+01 1.44690619e+01 8.78693780e+01 24 6.57445995e-02 -4.33673948e+00 -9.32187659e-01 25 1.38901848e+00 1.43034191e+00 -6.33223824e+00 26 -2.70414248e+02 1.87464672e+02 -1.29326053e+02 27 2.21073453e+03 -1.79349130e+03 -3.68093254e+02 28 -2.23457521e+03 1.76326998e+03 3.95333819e+02 29 -5.75567701e+02 -3.06966432e+03 -7.17937982e+03 30 4.61841474e+02 6.74847350e+02 -7.96202137e+02 31 4.28614948e+02 -5.21848281e+02 6.77013599e+02 32 -1.54126016e+01 2.77742467e+03 7.43284804e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2004.7019886758983 Forces: 1 -2.74762038e+02 -1.14507320e+03 -1.39752862e+03 2 -2.83590195e+03 8.03603072e+02 -3.54872736e+02 3 1.24298352e+02 -1.65196148e+02 7.26011405e+01 4 1.61958210e+02 1.30437575e+03 1.32426528e+03 5 2.83763910e+03 -7.95013537e+02 3.57783778e+02 6 -5.70439000e+00 -6.43632084e-01 6.07881596e+00 7 1.58277617e+02 8.74864452e+02 -2.87081138e+03 8 -4.45039589e+02 -1.49073716e+03 8.66180141e+01 9 -1.51517199e+03 -6.83599547e+02 -3.68680408e+02 10 1.46776207e+03 7.52171814e+02 2.75581629e+02 11 3.69649150e+01 -6.75735144e+01 7.60426129e+01 12 4.86646359e+00 -3.54129997e+00 2.68858658e+00 13 -1.83696750e+03 -1.03520825e+03 -8.50975757e+02 14 1.16387072e+03 1.15880774e+03 -4.25584364e+02 15 1.29150965e+03 1.22575440e+03 9.45287078e+02 16 -1.71629471e+02 1.09885293e+02 2.30283819e+02 17 -5.26887783e+02 -3.39866823e+02 1.61005795e+02 18 5.23670686e+02 3.47687526e+02 -1.59872452e+02 19 3.28516541e+03 -1.87547533e+03 7.90853811e+02 20 -3.28394640e+03 1.87937964e+03 -7.90028941e+02 21 -6.23253787e+02 -1.22050137e+03 2.42114863e+03 22 4.33516268e+02 3.36334709e+02 3.55316523e+02 23 2.30894655e+01 1.44690619e+01 8.78693780e+01 24 6.57445995e-02 -4.33673948e+00 -9.32187659e-01 25 1.38901848e+00 1.43034191e+00 -6.33223824e+00 26 -2.70414248e+02 1.87464672e+02 -1.29326053e+02 27 2.21073453e+03 -1.79349130e+03 -3.68093254e+02 28 -2.23457521e+03 1.76326998e+03 3.95333819e+02 29 -5.75567701e+02 -3.06966432e+03 -7.17937982e+03 30 4.61841474e+02 6.74847350e+02 -7.96202137e+02 31 4.28614948e+02 -5.21848281e+02 6.77013599e+02 32 -1.54126016e+01 2.77742467e+03 7.43284804e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==93806== Memcheck, a memory error detector ==93806== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==93806== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==93806== Command: python runner2.py TIDP_RajanWarnerCurtin_2016C_User01__MO_072437275969_001 ==93806== ==96790== Warning: invalid file descriptor 255988 in syscall close() ==96790== Warning: invalid file descriptor 255989 in syscall close() ==96790== Warning: invalid file descriptor 255990 in syscall close() ==96790== Warning: invalid file descriptor 255991 in syscall close() ==96790== Use --log-fd= to select an alternative log fd. ==96790== Warning: invalid file descriptor 255992 in syscall close() ==96790== Warning: invalid file descriptor 255993 in syscall close() ==93806== ==93806== HEAP SUMMARY: ==93806== in use at exit: 2,257,591 bytes in 1,700 blocks ==93806== total heap usage: 47,170 allocs, 45,470 frees, 83,203,743 bytes allocated ==93806== ==93806== LEAK SUMMARY: ==93806== definitely lost: 0 bytes in 0 blocks ==93806== indirectly lost: 0 bytes in 0 blocks ==93806== possibly lost: 180,827 bytes in 103 blocks ==93806== still reachable: 2,076,732 bytes in 1,596 blocks ==93806== of which reachable via heuristic: ==93806== stdstring : 38 bytes in 1 blocks ==93806== suppressed: 32 bytes in 1 blocks ==93806== Rerun with --leak-check=full to see details of leaked memory ==93806== ==93806== For lists of detected and suppressed errors, rerun with: -s ==93806== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7917 from 569) ================================================================================ 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.