!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000 Supported species : Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 128.30702460699035 Forces: 1 -1.70502481e+01 -1.40301628e+01 -1.55584139e+01 2 -5.09716291e+00 9.56812291e+00 -2.56500355e+01 3 1.63581229e+01 -3.11322718e+01 7.26230665e+00 4 -3.37833936e+01 1.07219716e+01 -7.91419158e+00 5 5.42430212e+00 -2.17724390e+01 -1.68096147e+01 6 1.78923129e+01 7.05667004e+00 -2.65237382e+01 7 1.86698677e+01 -3.24813842e+01 2.48700861e+00 8 -1.33709671e+01 -6.78500913e+00 5.39665150e+00 9 -1.54459527e+01 -5.45803152e+00 -2.17882871e+01 10 -1.10731893e+01 2.02099795e+01 -2.71754609e+01 11 -1.05270203e+01 2.94294408e+00 -6.00357485e+00 12 -1.83488246e+01 2.11303324e+01 4.68636073e+00 13 9.60301959e+00 -3.96094781e-02 -2.61803067e+01 14 1.52807958e+01 1.10676666e+01 -1.31340074e+01 15 2.78142609e+01 1.15883539e+01 -3.46772809e+00 16 1.02330539e+01 2.65439649e+01 1.20567862e+01 17 -1.71979571e+01 -2.70266758e+01 4.53710231e+00 18 1.28113902e+01 -1.01058038e+01 1.30742691e+01 19 -5.33056273e+00 -1.58684978e+01 1.88107859e+01 20 -1.65627888e+01 3.94286671e+00 2.35612044e+01 21 -8.34001145e+00 -2.55520021e+01 -2.30101303e+01 22 2.76504365e+01 5.86540760e+00 -4.57816817e+00 23 2.50793032e+01 -2.57447139e+01 2.76247643e+01 24 -1.79116264e+01 1.29498021e+01 2.60490028e+01 25 -2.97456632e+01 4.36023452e+00 -2.08454437e+00 26 7.62083742e+00 2.81328576e+01 -7.10086770e+00 27 6.31315614e+00 -1.11802487e+01 3.02216416e+01 28 -1.66272442e+01 1.41769650e+01 1.64999346e+01 29 9.99841155e-01 -2.87577161e+00 3.69104370e+00 30 2.09830083e+01 1.95233527e+01 -9.58618271e+00 31 1.98196152e+01 4.91756310e+00 2.02133452e+01 32 -6.14071136e+00 1.53535663e+01 2.03930447e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 128.30702460699035 Forces: 1 -1.70502481e+01 -1.40301628e+01 -1.55584139e+01 2 -5.09716291e+00 9.56812291e+00 -2.56500355e+01 3 1.63581229e+01 -3.11322718e+01 7.26230665e+00 4 -3.37833936e+01 1.07219716e+01 -7.91419158e+00 5 5.42430212e+00 -2.17724390e+01 -1.68096147e+01 6 1.78923129e+01 7.05667004e+00 -2.65237382e+01 7 1.86698677e+01 -3.24813842e+01 2.48700861e+00 8 -1.33709671e+01 -6.78500913e+00 5.39665150e+00 9 -1.54459527e+01 -5.45803152e+00 -2.17882871e+01 10 -1.10731893e+01 2.02099795e+01 -2.71754609e+01 11 -1.05270203e+01 2.94294408e+00 -6.00357485e+00 12 -1.83488246e+01 2.11303324e+01 4.68636073e+00 13 9.60301959e+00 -3.96094781e-02 -2.61803067e+01 14 1.52807958e+01 1.10676666e+01 -1.31340074e+01 15 2.78142609e+01 1.15883539e+01 -3.46772809e+00 16 1.02330539e+01 2.65439649e+01 1.20567862e+01 17 -1.71979571e+01 -2.70266758e+01 4.53710231e+00 18 1.28113902e+01 -1.01058038e+01 1.30742691e+01 19 -5.33056273e+00 -1.58684978e+01 1.88107859e+01 20 -1.65627888e+01 3.94286671e+00 2.35612044e+01 21 -8.34001145e+00 -2.55520021e+01 -2.30101303e+01 22 2.76504365e+01 5.86540760e+00 -4.57816817e+00 23 2.50793032e+01 -2.57447139e+01 2.76247643e+01 24 -1.79116264e+01 1.29498021e+01 2.60490028e+01 25 -2.97456632e+01 4.36023452e+00 -2.08454437e+00 26 7.62083742e+00 2.81328576e+01 -7.10086770e+00 27 6.31315614e+00 -1.11802487e+01 3.02216416e+01 28 -1.66272442e+01 1.41769650e+01 1.64999346e+01 29 9.99841155e-01 -2.87577161e+00 3.69104370e+00 30 2.09830083e+01 1.95233527e+01 -9.58618271e+00 31 1.98196152e+01 4.91756310e+00 2.02133452e+01 32 -6.14071136e+00 1.53535663e+01 2.03930447e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==94908== Memcheck, a memory error detector ==94908== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==94908== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==94908== Command: python runner2.py EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000 ==94908== ==96674== Warning: invalid file descriptor 1048564 in syscall close() ==96674== Warning: invalid file descriptor 1048565 in syscall close() ==96674== Warning: invalid file descriptor 1048566 in syscall close() ==96674== Warning: invalid file descriptor 1048567 in syscall close() ==96674== Use --log-fd= to select an alternative log fd. ==96674== Warning: invalid file descriptor 1048568 in syscall close() ==96674== Warning: invalid file descriptor 1048569 in syscall close() ==96694== Warning: invalid file descriptor 1048564 in syscall close() ==96694== Warning: invalid file descriptor 1048565 in syscall close() ==96694== Warning: invalid file descriptor 1048566 in syscall close() ==96694== Warning: invalid file descriptor 1048567 in syscall close() ==96694== Use --log-fd= to select an alternative log fd. ==96694== Warning: invalid file descriptor 1048568 in syscall close() ==96694== Warning: invalid file descriptor 1048569 in syscall close() ==96788== Warning: invalid file descriptor 1048564 in syscall close() ==96788== Warning: invalid file descriptor 1048565 in syscall close() ==96788== Warning: invalid file descriptor 1048566 in syscall close() ==96788== Warning: invalid file descriptor 1048567 in syscall close() ==96788== Use --log-fd= to select an alternative log fd. ==96788== Warning: invalid file descriptor 1048568 in syscall close() ==96788== Warning: invalid file descriptor 1048569 in syscall close() ==96795== Warning: invalid file descriptor 1048564 in syscall close() ==96795== Warning: invalid file descriptor 1048565 in syscall close() ==96795== Warning: invalid file descriptor 1048566 in syscall close() ==96795== Warning: invalid file descriptor 1048567 in syscall close() ==96795== Use --log-fd= to select an alternative log fd. ==96795== Warning: invalid file descriptor 1048568 in syscall close() ==96795== Warning: invalid file descriptor 1048569 in syscall close() ==96802== Warning: invalid file descriptor 1048564 in syscall close() ==96802== Warning: invalid file descriptor 1048565 in syscall close() ==96802== Warning: invalid file descriptor 1048566 in syscall close() ==96802== Warning: invalid file descriptor 1048567 in syscall close() ==96802== Use --log-fd= to select an alternative log fd. ==96802== Warning: invalid file descriptor 1048568 in syscall close() ==96802== Warning: invalid file descriptor 1048569 in syscall close() ==96804== Warning: invalid file descriptor 1048564 in syscall close() ==96804== Warning: invalid file descriptor 1048565 in syscall close() ==96804== Warning: invalid file descriptor 1048566 in syscall close() ==96804== Warning: invalid file descriptor 1048567 in syscall close() ==96804== Use --log-fd= to select an alternative log fd. ==96804== Warning: invalid file descriptor 1048568 in syscall close() ==96804== Warning: invalid file descriptor 1048569 in syscall close() ==94908== ==94908== HEAP SUMMARY: ==94908== in use at exit: 1,718,292 bytes in 1,321 blocks ==94908== total heap usage: 31,227 allocs, 29,906 frees, 40,421,024 bytes allocated ==94908== ==94908== LEAK SUMMARY: ==94908== definitely lost: 0 bytes in 0 blocks ==94908== indirectly lost: 0 bytes in 0 blocks ==94908== possibly lost: 178,943 bytes in 97 blocks ==94908== still reachable: 1,539,349 bytes in 1,224 blocks ==94908== suppressed: 0 bytes in 0 blocks ==94908== Rerun with --leak-check=full to see details of leaked memory ==94908== ==94908== For counts of detected and suppressed errors, rerun with: -v ==94908== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 13378 from 596) ================================================================================ 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.