!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_003 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6542.92440333 Forces: 1 -6.74871151e+02 -1.94901415e+03 -2.62498451e+03 2 -5.45300096e+00 3.49778983e+02 -3.33964212e+02 3 1.17318564e+03 -1.04095440e+03 3.94788014e+02 4 -6.28070827e+02 2.80598002e+03 2.03634643e+03 5 1.31368267e+01 -3.90874887e+02 -2.53059450e+02 6 1.05380254e+02 6.63936483e+01 -1.93191211e+02 7 -2.97042635e+02 -2.56988613e+03 -2.64334452e+03 8 -8.88037690e+02 -9.23592529e+02 2.02971906e+02 9 -2.86323802e+01 -1.25884430e+02 -1.70638600e+02 10 -5.54288390e+02 2.69627339e+02 -6.85405872e+02 11 -7.91173069e+02 -8.51247209e+02 -2.14597395e+01 12 -2.19420952e+02 6.15719067e+02 -2.96050830e+02 13 -1.36553930e+03 -6.20015777e+02 -2.68205921e+03 14 3.65200283e+02 3.90930686e+02 -1.55825952e+02 15 2.54585631e+03 4.85009974e+02 1.57945288e+03 16 7.91048276e+02 1.71070077e+03 1.10662879e+03 17 -5.08776951e+02 -2.22993916e+02 2.41685153e+02 18 -2.94469669e+00 9.18896783e+03 -8.67582546e+03 19 2.90966324e+02 -9.18524320e+03 8.72126973e+03 20 -2.19190319e+02 1.26648068e+02 1.53161030e+02 21 -7.28783123e+02 -4.76147158e+02 -4.14326150e+01 22 1.37022080e+03 2.63919880e+03 2.04014618e+03 23 1.15562899e+03 -5.90178139e+02 8.43599370e+02 24 -7.77341489e+02 5.83236499e+02 2.84434432e+02 25 -3.74138389e+02 -6.26614318e+02 5.58173411e+02 26 2.62964313e+01 6.59485099e+02 -4.25791099e+02 27 2.37468518e+03 -3.07025096e+03 5.51188303e+02 28 -3.01481280e+03 2.58280314e+03 5.36408366e+00 29 -1.19273225e+03 -1.18390453e+03 -1.66262931e+03 30 5.77647731e+02 7.06447235e+02 -2.11513232e+02 31 1.38692873e+03 -5.27767995e+02 1.10162802e+03 32 9.50676480e+01 1.17364258e+03 1.25633811e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8142.65223834 Forces: 1 3.82370440e+02 -2.79859784e+03 -2.39026647e+03 2 -5.68858843e+01 3.55319573e+02 -2.37144432e+02 3 1.22691846e+03 -7.51572175e+02 4.82919993e+02 4 -1.84817395e+02 2.86809374e+03 2.08042805e+03 5 1.65805190e+02 1.87043415e+01 -2.89773869e+02 6 -1.14104236e+03 1.10580855e+03 2.17348695e+02 7 -5.96249290e+02 -2.53367416e+03 -2.73024326e+03 8 -8.89291635e+02 -9.23200856e+02 2.03801277e+02 9 -2.40975923e+02 -6.12980543e+02 6.05832880e+02 10 -7.40782679e+02 2.01894922e+01 -5.66768016e+02 11 -7.91004229e+02 -8.51863566e+02 -2.09335451e+01 12 -6.54375989e+01 3.97935637e+02 -2.34402343e+02 13 -1.35416910e+03 -6.73962776e+02 -2.56455105e+03 14 1.01361463e+02 4.69151377e+02 -2.31566733e+02 15 2.43717283e+03 4.31886573e+02 1.57896993e+03 16 7.83626615e+02 1.48960706e+03 1.20874753e+03 17 3.30109091e+02 -8.53957501e+02 3.67609154e+02 18 4.04777845e-01 9.19306807e+03 -8.67602301e+03 19 3.02442412e+02 -8.84036568e+03 8.86288685e+03 20 1.10074420e+03 9.21130383e+02 5.44945159e+01 21 -9.20409826e+02 -1.28177401e+02 -1.10683569e-01 22 5.94468045e+02 3.37369360e+03 2.08960464e+03 23 -9.80746788e+01 -1.50312985e+03 2.16031043e+02 24 -7.72450267e+02 5.94014397e+02 1.38762799e+02 25 -3.15209380e+02 -6.29404696e+02 5.66505141e+02 26 5.62536630e+01 3.22080490e+02 -5.85148349e+02 27 2.66752468e+03 -3.10491426e+03 1.41983355e+02 28 -2.94833006e+03 2.91114051e+03 -4.58260016e+02 29 -1.19326614e+03 -1.18778754e+03 -1.66298139e+03 30 6.59558780e+02 3.31483284e+02 -1.85205057e+02 31 1.33727704e+03 -5.65367365e+02 1.03019377e+03 32 1.62358762e+02 1.15564913e+03 9.87258620e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==13746== Memcheck, a memory error detector ==13746== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==13746== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==13746== Command: python runner2.py LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_003 ==13746== ==13746== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==13746== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==13746== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==13746== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==13746== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==13746== by 0x4010732: call_init (dl-init.c:72) ==13746== by 0x4010732: _dl_init (dl-init.c:119) ==13746== by 0x40151FE: dl_open_worker (dl-open.c:522) ==13746== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==13746== by 0x40147C9: _dl_open (dl-open.c:605) ==13746== by 0x544CF95: dlopen_doit (dlopen.c:66) ==13746== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==13746== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==13746== by 0x544D734: _dlerror_run (dlerror.c:162) ==13746== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==13746== ==13746== ==13746== HEAP SUMMARY: ==13746== in use at exit: 7,005,705 bytes in 3,907 blocks ==13746== total heap usage: 196,866 allocs, 192,959 frees, 68,652,820 bytes allocated ==13746== ==13746== LEAK SUMMARY: ==13746== definitely lost: 0 bytes in 0 blocks ==13746== indirectly lost: 0 bytes in 0 blocks ==13746== possibly lost: 182,191 bytes in 111 blocks ==13746== still reachable: 6,823,514 bytes in 3,796 blocks ==13746== suppressed: 0 bytes in 0 blocks ==13746== Rerun with --leak-check=full to see details of leaked memory ==13746== ==13746== For counts of detected and suppressed errors, rerun with: -v ==13746== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2511 from 170) ================================================================================ 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.