!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Foiles_1985_Ni__MO_010059867259_000 Supported species : Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -8.671211176029066 Forces: 1 -4.52457069e+00 -8.05542291e+00 -8.50593787e+00 2 -6.96096367e+00 1.06947996e+01 -5.06415999e+00 3 7.92736776e+00 -5.82456377e+00 -2.09726393e+00 4 -5.71978441e+00 6.91188979e+00 6.38483531e+00 5 1.77396008e+00 -1.65394609e+01 -9.76394675e-01 6 9.96313304e+00 6.60733371e+00 -9.35610114e+00 7 3.36872147e+00 -3.07681329e+01 -2.73662773e+01 8 -1.56110313e+01 -1.25886212e+01 5.98927603e+00 9 -6.31271568e+00 -8.39648920e+00 -1.29608733e+01 10 -5.57769959e+00 1.43020422e+01 -1.74809112e+01 11 -4.20678893e+00 -1.08873325e+01 5.39323344e+00 12 -7.02042627e+00 9.90997415e+00 6.15407848e+00 13 -1.18560045e+01 -1.04262705e+01 -4.29191181e+01 14 6.13650719e+00 8.76231221e+00 -5.09658487e+00 15 3.64336445e+01 -7.12111796e+00 1.27131237e+01 16 6.22039981e+00 2.78465427e+01 1.55435962e+01 17 -1.41535684e+01 -7.16581660e+00 -5.67873937e+00 18 8.39754822e+00 1.48195191e+01 -1.03332308e+01 19 8.26331459e+00 -1.43591808e+01 1.21429020e+01 20 -7.32729950e+00 7.94701930e+00 9.07755419e+00 21 -1.79902682e+01 -7.34947682e+00 2.22559191e+00 22 1.70432128e+01 2.71811561e+01 2.34580015e+01 23 7.10145174e+00 -7.16354496e-01 1.09906932e+01 24 -2.73011417e-01 -2.91233856e+00 3.80164162e+00 25 -1.18011264e+01 -8.45189969e+00 -4.13800207e+00 26 -5.33925631e+00 1.77696870e+01 -1.06996267e+01 27 1.69281358e+01 -3.49672681e+01 1.26848801e+01 28 -2.92358447e+01 2.73423966e+01 6.39094690e+00 29 -7.76779561e+00 -1.31485110e+01 3.15757119e+00 30 6.47016237e+00 1.25827810e+01 3.58383353e+00 31 1.68478883e+01 -6.88922585e+00 9.35655120e+00 32 8.80270795e+00 1.38900305e+01 1.36249108e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -8.671211176029066 Forces: 1 -4.52457069e+00 -8.05542291e+00 -8.50593787e+00 2 -6.96096367e+00 1.06947996e+01 -5.06415999e+00 3 7.92736776e+00 -5.82456377e+00 -2.09726393e+00 4 -5.71978441e+00 6.91188979e+00 6.38483531e+00 5 1.77396008e+00 -1.65394609e+01 -9.76394675e-01 6 9.96313304e+00 6.60733371e+00 -9.35610114e+00 7 3.36872147e+00 -3.07681329e+01 -2.73662773e+01 8 -1.56110313e+01 -1.25886212e+01 5.98927603e+00 9 -6.31271568e+00 -8.39648920e+00 -1.29608733e+01 10 -5.57769959e+00 1.43020422e+01 -1.74809112e+01 11 -4.20678893e+00 -1.08873325e+01 5.39323344e+00 12 -7.02042627e+00 9.90997415e+00 6.15407848e+00 13 -1.18560045e+01 -1.04262705e+01 -4.29191181e+01 14 6.13650719e+00 8.76231221e+00 -5.09658487e+00 15 3.64336445e+01 -7.12111796e+00 1.27131237e+01 16 6.22039981e+00 2.78465427e+01 1.55435962e+01 17 -1.41535684e+01 -7.16581660e+00 -5.67873937e+00 18 8.39754822e+00 1.48195191e+01 -1.03332308e+01 19 8.26331459e+00 -1.43591808e+01 1.21429020e+01 20 -7.32729950e+00 7.94701930e+00 9.07755419e+00 21 -1.79902682e+01 -7.34947682e+00 2.22559191e+00 22 1.70432128e+01 2.71811561e+01 2.34580015e+01 23 7.10145174e+00 -7.16354496e-01 1.09906932e+01 24 -2.73011417e-01 -2.91233856e+00 3.80164162e+00 25 -1.18011264e+01 -8.45189969e+00 -4.13800207e+00 26 -5.33925631e+00 1.77696870e+01 -1.06996267e+01 27 1.69281358e+01 -3.49672681e+01 1.26848801e+01 28 -2.92358447e+01 2.73423966e+01 6.39094690e+00 29 -7.76779561e+00 -1.31485110e+01 3.15757119e+00 30 6.47016237e+00 1.25827810e+01 3.58383353e+00 31 1.68478883e+01 -6.88922585e+00 9.35655120e+00 32 8.80270795e+00 1.38900305e+01 1.36249108e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==29269== Memcheck, a memory error detector ==29269== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==29269== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==29269== Command: python runner2.py EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000 ==29269== ==30888== Warning: invalid file descriptor 1048564 in syscall close() ==30888== Warning: invalid file descriptor 1048565 in syscall close() ==30888== Warning: invalid file descriptor 1048566 in syscall close() ==30888== Warning: invalid file descriptor 1048567 in syscall close() ==30888== Use --log-fd= to select an alternative log fd. ==30888== Warning: invalid file descriptor 1048568 in syscall close() ==30888== Warning: invalid file descriptor 1048569 in syscall close() ==30894== Warning: invalid file descriptor 1048564 in syscall close() ==30894== Warning: invalid file descriptor 1048565 in syscall close() ==30894== Warning: invalid file descriptor 1048566 in syscall close() ==30894== Warning: invalid file descriptor 1048567 in syscall close() ==30894== Use --log-fd= to select an alternative log fd. ==30894== Warning: invalid file descriptor 1048568 in syscall close() ==30894== Warning: invalid file descriptor 1048569 in syscall close() ==30978== Warning: invalid file descriptor 1048564 in syscall close() ==30978== Warning: invalid file descriptor 1048565 in syscall close() ==30978== Warning: invalid file descriptor 1048566 in syscall close() ==30978== Warning: invalid file descriptor 1048567 in syscall close() ==30978== Use --log-fd= to select an alternative log fd. ==30978== Warning: invalid file descriptor 1048568 in syscall close() ==30978== Warning: invalid file descriptor 1048569 in syscall close() ==30986== Warning: invalid file descriptor 1048564 in syscall close() ==30986== Warning: invalid file descriptor 1048565 in syscall close() ==30986== Warning: invalid file descriptor 1048566 in syscall close() ==30986== Warning: invalid file descriptor 1048567 in syscall close() ==30986== Use --log-fd= to select an alternative log fd. ==30986== Warning: invalid file descriptor 1048568 in syscall close() ==30986== Warning: invalid file descriptor 1048569 in syscall close() ==30987== Warning: invalid file descriptor 1048564 in syscall close() ==30987== Warning: invalid file descriptor 1048565 in syscall close() ==30987== Warning: invalid file descriptor 1048566 in syscall close() ==30987== Warning: invalid file descriptor 1048567 in syscall close() ==30987== Use --log-fd= to select an alternative log fd. ==30987== Warning: invalid file descriptor 1048568 in syscall close() ==30987== Warning: invalid file descriptor 1048569 in syscall close() ==31006== Warning: invalid file descriptor 1048564 in syscall close() ==31006== Warning: invalid file descriptor 1048565 in syscall close() ==31006== Warning: invalid file descriptor 1048566 in syscall close() ==31006== Warning: invalid file descriptor 1048567 in syscall close() ==31006== Use --log-fd= to select an alternative log fd. ==31006== Warning: invalid file descriptor 1048568 in syscall close() ==31006== Warning: invalid file descriptor 1048569 in syscall close() ==29269== ==29269== HEAP SUMMARY: ==29269== in use at exit: 1,718,292 bytes in 1,321 blocks ==29269== total heap usage: 31,123 allocs, 29,802 frees, 39,102,894 bytes allocated ==29269== ==29269== LEAK SUMMARY: ==29269== definitely lost: 0 bytes in 0 blocks ==29269== indirectly lost: 0 bytes in 0 blocks ==29269== possibly lost: 178,943 bytes in 97 blocks ==29269== still reachable: 1,539,349 bytes in 1,224 blocks ==29269== suppressed: 0 bytes in 0 blocks ==29269== Rerun with --leak-check=full to see details of leaked memory ==29269== ==29269== For counts of detected and suppressed errors, rerun with: -v ==29269== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 11252 from 583) ================================================================================ 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.