!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_002 Supported species : Sr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1006.66974549 Forces: 1 -2.28659849e+01 -2.99088274e+01 -3.46765507e+01 2 -3.88621887e+00 1.49078307e+00 -4.03708772e+01 3 1.26557501e+00 -4.61738458e+01 -1.03497824e+01 4 -3.83450677e+01 1.50905522e+01 6.94153263e+00 5 5.33821573e+00 -3.99466463e+01 -2.73788351e+01 6 2.89709603e+01 -7.94406808e-01 -3.50274650e+01 7 3.18133187e+01 -4.73840540e+01 -2.79893784e+01 8 -1.08093097e+01 -1.83831325e+01 -1.16663112e+01 9 -2.59205053e+01 -8.70481868e-01 -3.75305872e+01 10 -1.12185592e+01 4.13652145e+01 -5.18908926e+01 11 -1.83407465e+01 -2.59636319e+01 -8.30689347e+00 12 -4.16666700e+01 3.34454381e+01 -5.90667557e+00 13 1.06857781e+01 -7.27933863e+00 -6.19197334e+01 14 2.57192447e+01 2.44611365e+01 -2.18397385e+01 15 6.25775370e+01 6.79287707e+00 -1.76039002e+01 16 2.26570689e+01 5.88525205e+01 -2.34367672e+00 17 -4.08148970e+01 -2.67870416e+01 4.92623726e+00 18 -2.32069004e+00 8.87684842e+00 9.86924591e+00 19 3.15764907e+00 -3.77376865e+01 3.38793668e+01 20 -2.72660832e+01 7.97092307e+00 2.68436608e+01 21 -1.15918899e+01 -4.92569506e+01 1.83662255e+01 22 5.76933841e+01 1.46271434e+01 1.95411462e+01 23 2.54063334e+01 -1.47693823e+01 3.40658771e+01 24 1.85015081e+00 -5.52321341e-01 3.84035836e+01 25 -5.40048529e+01 -5.87082253e+00 1.33368948e+01 26 -1.17975368e+01 5.64196533e+01 2.26216409e+01 27 -1.52844084e+00 -2.12102055e+01 3.57289310e+01 28 -3.84169842e+01 3.24258634e+01 2.18663979e+01 29 -4.03442446e+00 -4.94657088e+00 2.25384608e+01 30 3.91363174e+01 4.47448515e+01 1.12258693e+00 31 4.21318342e+01 -5.82096390e+00 4.52463496e+01 32 6.42549406e+00 3.70925052e+01 3.95031599e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1399.68436007 Forces: 1 2.37581222e+01 -1.59191147e+01 -2.45531141e+00 2 -1.04897931e+01 9.00159114e+00 1.14931453e+01 3 1.87904042e+00 1.29908672e+01 -4.01716582e+00 4 2.19865485e+01 2.97750702e+01 5.54474263e+00 5 8.89202665e+00 1.30118331e+00 -4.13114000e+00 6 -2.65955339e+01 3.28561066e+01 4.96572344e+00 7 -1.22285307e+01 -2.31786804e+01 -2.01148976e+01 8 -2.06871679e+01 -1.27754506e+01 -5.07774559e+00 9 -1.57581105e+01 -1.48410948e+01 8.37892646e+00 10 -1.13172893e+01 5.81458228e+00 -1.72144947e+01 11 -1.17976180e+01 -3.36248964e+01 -3.63927393e+00 12 -1.40913957e+00 -4.94840399e+00 9.61619186e+00 13 8.47946176e+00 -1.78555940e+01 -2.55794796e+01 14 -1.47540531e+01 -4.77264370e+00 -1.20498456e+01 15 2.90080406e+01 1.54876184e+00 -1.10300605e+01 16 2.54544403e+01 1.67538361e+01 5.72296174e+00 17 1.35967995e+01 -1.20926160e+01 1.15476061e+00 18 4.14183262e+00 2.33168843e+01 4.83243850e+00 19 1.06490927e+01 1.24486014e+00 5.49279380e+00 20 1.61181879e+01 3.29345884e+01 -1.28368851e+01 21 -2.81182228e+01 -7.26866826e+00 1.57549757e+01 22 4.63191087e+00 3.84254047e+01 2.29611466e+01 23 -1.99369223e+01 -2.10518581e+01 -1.09076251e+01 24 1.10623819e+01 1.11732364e+01 -1.83727234e+01 25 -1.38239386e+01 -2.05165031e+01 1.04209184e+01 26 -2.01813282e+00 8.86360669e+00 2.13042755e+01 27 1.23763528e+01 -2.83314991e+01 -1.41206768e+01 28 -2.02923542e+01 8.15448465e+00 -3.00706164e+00 29 -1.21992541e+01 -1.27780492e+01 1.88931584e+01 30 4.68154947e+00 2.24770803e+00 -2.22614716e-01 31 1.47242754e+01 -1.77987045e+01 1.96453031e+01 32 9.98599714e+00 1.13510051e+01 -1.40446063e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18042== Memcheck, a memory error detector ==18042== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==18042== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==18042== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_002 ==18042== ==18042== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==18042== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==18042== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18042== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18042== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18042== by 0x4010732: call_init (dl-init.c:72) ==18042== by 0x4010732: _dl_init (dl-init.c:119) ==18042== by 0x40151FE: dl_open_worker (dl-open.c:522) ==18042== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18042== by 0x40147C9: _dl_open (dl-open.c:605) ==18042== by 0x544CF95: dlopen_doit (dlopen.c:66) ==18042== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18042== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==18042== by 0x544D734: _dlerror_run (dlerror.c:162) ==18042== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==18042== ==18042== ==18042== HEAP SUMMARY: ==18042== in use at exit: 6,487,032 bytes in 3,908 blocks ==18042== total heap usage: 182,619 allocs, 178,711 frees, 65,785,555 bytes allocated ==18042== ==18042== LEAK SUMMARY: ==18042== definitely lost: 0 bytes in 0 blocks ==18042== indirectly lost: 0 bytes in 0 blocks ==18042== possibly lost: 182,191 bytes in 111 blocks ==18042== still reachable: 6,304,841 bytes in 3,797 blocks ==18042== suppressed: 0 bytes in 0 blocks ==18042== Rerun with --leak-check=full to see details of leaked memory ==18042== ==18042== For counts of detected and suppressed errors, rerun with: -v ==18042== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2509 from 174) ================================================================================ 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.