!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Rb__MO_908110223949_002 Supported species : Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 449.149099223 Forces: 1 -7.75830433e+00 -7.13153750e+00 -7.82280170e+00 2 -2.38180999e+00 -3.05124342e+00 -1.34746145e+01 3 -2.54364629e+00 -1.29376053e+01 -2.77054014e+00 4 -1.30639161e+01 -1.50435282e+00 -2.82978186e+00 5 2.00894953e+00 -1.14524266e+01 -9.29526210e+00 6 9.53357689e+00 -2.90581118e+00 -1.07193290e+01 7 9.91134701e+00 -1.20062508e+01 -4.05258840e+00 8 2.59195097e+00 -4.94945652e+00 -3.24734099e+00 9 -9.09621807e+00 1.74377292e+00 -1.22116913e+01 10 -2.52531231e+00 1.21798133e+01 -1.16570323e+01 11 -5.58837228e+00 7.45456976e-01 -4.05468241e+00 12 -1.15660772e+01 1.04298066e+01 -2.26486609e+00 13 3.70727797e+00 1.84518385e+00 -1.55545180e+01 14 8.83511162e+00 8.44941087e+00 -7.95473801e+00 15 1.51958517e+01 2.50179050e+00 -3.22913908e+00 16 2.35576627e+00 1.56825546e+01 -2.09368606e+00 17 -1.12997468e+01 -8.96156014e+00 8.70586536e-01 18 -3.23170795e+00 -3.71601529e+00 3.39864079e+00 19 -9.16247088e-01 -1.10459851e+01 9.49581941e+00 20 -9.84490741e+00 -5.81940217e-01 9.92143525e+00 21 1.83158618e+00 -1.32247060e+01 4.60762017e+00 22 1.46992424e+01 -1.97834185e+00 3.78455977e+00 23 7.46977125e+00 -5.95284073e+00 8.50969788e+00 24 1.97948615e+00 -3.32072055e+00 1.34681095e+01 25 -1.34831300e+01 2.66524600e+00 2.70497642e+00 26 -3.30697196e+00 1.48221730e+01 3.14693525e+00 27 -3.69049518e+00 4.21886274e-01 1.29906800e+01 28 -9.54848776e+00 8.34315525e+00 7.95772965e+00 29 3.38826839e+00 1.92863388e+00 5.69056714e+00 30 1.17059137e+01 1.10001013e+01 3.12563700e+00 31 1.11667928e+01 1.80895095e+00 1.11495154e+01 32 3.46445784e+00 1.01528578e+01 1.24101017e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 410.606793765 Forces: 1 1.86127158e+00 -5.31564914e-01 1.00570393e+00 2 -7.77911962e-01 5.73521019e-01 1.08497641e+00 3 9.25032406e-01 2.22259105e+00 1.54174970e-01 4 2.52424693e+00 1.78909156e+00 -1.01577400e-01 5 1.99781627e-01 6.99910345e-01 -1.04704956e+00 6 -2.06632518e+00 3.17852793e+00 -3.27339110e-01 7 -1.12904997e+00 -1.69394168e+00 -1.39834751e+00 8 -2.54476684e+00 -1.88013174e+00 1.75676092e-01 9 -2.18575769e+00 -3.18445754e+00 4.17644211e-01 10 -3.64585727e-01 1.69191729e+00 -1.25402116e+00 11 -1.63087815e+00 -3.42737802e+00 5.19472102e-01 12 -7.66883535e-02 1.10495721e-01 9.79397957e-01 13 5.12104334e-01 -2.37247707e+00 -4.00561292e+00 14 -9.22687782e-01 1.25707353e-01 -2.25381331e+00 15 3.08222889e+00 -1.11117693e+00 1.86188152e-01 16 5.93408536e-01 2.82002880e+00 1.21563558e+00 17 9.09136421e-01 -8.26442896e-01 -1.29183884e+00 18 1.38308419e+00 1.40952913e+00 -2.42924706e-01 19 3.34122908e+00 9.26751759e-01 6.79637663e-01 20 1.33032976e+00 4.68703608e+00 -5.10106800e-01 21 -2.22915834e+00 5.40060659e-01 1.84837902e+00 22 -4.35533329e-01 3.62594315e+00 2.45025574e+00 23 -3.75526410e+00 -1.82973194e+00 -5.97416124e-01 24 9.45735577e-01 4.82352728e-01 -2.06870042e+00 25 -9.22094844e-01 -2.40330187e+00 6.92517033e-01 26 1.55056002e-01 1.10441483e+00 -2.89554092e-01 27 1.17605496e+00 -3.90798255e+00 -1.12816866e+00 28 -2.90233313e+00 -7.62345599e-02 -5.13746951e-01 29 -3.61804581e-01 -2.38996685e+00 2.70666741e+00 30 -4.77326674e-03 -4.29034401e-02 1.46477471e+00 31 1.16096250e+00 -1.72685797e+00 1.30648539e+00 32 2.20995046e+00 1.41667057e+00 1.42631217e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17931== Memcheck, a memory error detector ==17931== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==17931== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==17931== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Rb__MO_908110223949_002 ==17931== ==17931== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==17931== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==17931== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17931== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17931== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17931== by 0x4010732: call_init (dl-init.c:72) ==17931== by 0x4010732: _dl_init (dl-init.c:119) ==17931== by 0x40151FE: dl_open_worker (dl-open.c:522) ==17931== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17931== by 0x40147C9: _dl_open (dl-open.c:605) ==17931== by 0x544CF95: dlopen_doit (dlopen.c:66) ==17931== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17931== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==17931== by 0x544D734: _dlerror_run (dlerror.c:162) ==17931== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==17931== ==17931== ==17931== HEAP SUMMARY: ==17931== in use at exit: 12,969,456 bytes in 3,908 blocks ==17931== total heap usage: 392,308 allocs, 388,400 frees, 90,357,439 bytes allocated ==17931== ==17931== LEAK SUMMARY: ==17931== definitely lost: 0 bytes in 0 blocks ==17931== indirectly lost: 0 bytes in 0 blocks ==17931== possibly lost: 182,191 bytes in 111 blocks ==17931== still reachable: 12,787,265 bytes in 3,797 blocks ==17931== suppressed: 0 bytes in 0 blocks ==17931== Rerun with --leak-check=full to see details of leaked memory ==17931== ==17931== For counts of detected and suppressed errors, rerun with: -v ==17931== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2510 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.