!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959LowCutoff_Fe__MO_331285495617_002 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 104.102472844 Forces: 1 -4.83122374e+00 -1.01593768e+01 -1.08649561e+01 2 -4.82694804e+00 8.31874758e+00 -8.44719407e+00 3 5.91309747e+00 -1.59708124e+01 -7.40108955e+00 4 -8.89809478e+00 7.68719229e+00 4.89920877e+00 5 -1.77334901e+00 -1.68054329e+01 -4.20239286e+00 6 1.00750133e+01 7.55845299e+00 -1.08395680e+01 7 9.45768280e+00 -3.12274698e+01 -2.26637898e+01 8 -1.50336914e+01 -1.12280400e+01 -3.18867848e+00 9 -1.03584562e+01 -9.42378793e+00 -1.84283064e+01 10 -4.75565670e+00 2.05774207e+01 -2.17532950e+01 11 -4.49001168e+00 -1.60210871e+01 4.73788720e+00 12 -1.22508364e+01 1.73578880e+01 3.40862700e+00 13 -7.76090028e+00 -1.65400839e+01 -4.48319005e+01 14 9.65089877e+00 1.21615844e+01 -8.48070566e+00 15 4.02363157e+01 -1.00961900e+01 7.75223836e+00 16 4.36414647e+00 3.40394938e+01 1.49111272e+01 17 -1.71483422e+01 -8.72168380e+00 -5.00298207e+00 18 5.56267706e+00 1.43952601e+01 8.80146774e+00 19 8.52192854e+00 -1.03553636e+01 9.61049268e+00 20 -6.00399409e+00 1.03385846e+01 8.16639149e+00 21 -1.51822924e+01 -1.37753388e+01 4.42647428e+00 22 2.29460575e+01 2.46760671e+01 2.30571282e+01 23 9.23803372e+00 -5.45663241e+00 7.03865320e+00 24 -5.52242395e+00 8.16477099e+00 6.96541014e+00 25 -1.40698647e+01 -9.36789249e+00 8.79919122e+00 26 -6.40926239e+00 2.25442147e+01 -1.11028842e+01 27 1.31691057e+01 -3.77780627e+01 1.29611964e+01 28 -2.92844727e+01 2.44119401e+01 5.94831436e+00 29 -9.35045826e+00 -1.36232595e+01 1.01663226e+01 30 1.09643575e+01 1.69928594e+01 5.18140838e+00 31 1.78698290e+01 -9.17363424e+00 1.27956851e+01 32 9.98113531e+00 1.64996716e+01 1.75805185e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 82.1446371544 Forces: 1 3.37920135e+01 -2.17129619e+01 8.29741952e+00 2 -1.37949828e+01 1.00683143e+01 7.23449609e+00 3 4.07747985e+00 4.68809727e-03 -5.97599860e+00 4 1.31107585e+01 1.42738859e+01 -4.16531362e+00 5 2.30879258e+00 -6.68696035e+00 2.50851784e+00 6 -2.44461521e+01 3.61299725e+01 1.18787541e+01 7 -3.29563085e+00 -2.86005681e+01 -2.34518943e+01 8 -1.42953499e+01 -1.22354481e+01 -4.04482623e+00 9 -2.07275976e+01 -2.44338954e+01 1.64626679e+01 10 -1.16333734e+01 1.20152519e+01 -9.63355668e+00 11 -5.77495307e+00 -1.49427380e+01 3.64355864e+00 12 6.41805825e+00 7.39221197e+00 7.87867344e+00 13 -5.80077715e+00 -1.82867431e+01 -3.67397417e+01 14 -9.85016059e+00 3.09699807e+00 -1.15722085e+01 15 3.18029533e+01 -9.08865463e+00 6.63489196e+00 16 6.69265294e+00 2.50457562e+01 1.54697792e+01 17 1.14808732e+01 -1.66094649e+01 -4.95986725e+00 18 4.72364539e+00 1.28609242e+01 9.48159615e+00 19 8.31541581e+00 6.43706189e+00 7.95279945e+00 20 1.16355950e+01 2.65282466e+01 -7.74304033e+00 21 -1.45375400e+01 -3.94877161e+00 6.20308726e+00 22 -3.40127372e+00 3.71725115e+01 2.84690229e+01 23 -1.23442528e+01 -2.54026334e+01 -1.58533812e+01 24 -3.03345123e-01 1.34407984e+01 -1.70694784e+01 25 -5.50988348e+00 -1.18405926e+01 9.63426059e+00 26 -5.22659593e+00 6.48637744e+00 -1.30479309e+01 27 2.56423218e+01 -3.81772098e+01 -1.31674636e+01 28 -2.90801580e+01 2.47805082e+01 -9.29932921e+00 29 -8.08817645e+00 -1.23264551e+01 1.13018579e+01 30 -1.01217524e+00 6.72059113e+00 9.27615485e+00 31 1.43911368e+01 -1.05379388e+01 9.65243156e+00 32 1.47306812e+01 1.23769377e+01 4.74406111e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19072== Memcheck, a memory error detector ==19072== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==19072== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==19072== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_002 ==19072== ==19072== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==19072== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==19072== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19072== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19072== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19072== by 0x4010732: call_init (dl-init.c:72) ==19072== by 0x4010732: _dl_init (dl-init.c:119) ==19072== by 0x40151FE: dl_open_worker (dl-open.c:522) ==19072== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==19072== by 0x40147C9: _dl_open (dl-open.c:605) ==19072== by 0x544CF95: dlopen_doit (dlopen.c:66) ==19072== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==19072== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==19072== by 0x544D734: _dlerror_run (dlerror.c:162) ==19072== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==19072== ==19072== ==19072== HEAP SUMMARY: ==19072== in use at exit: 4,526,586 bytes in 3,908 blocks ==19072== total heap usage: 116,501 allocs, 112,593 frees, 58,154,917 bytes allocated ==19072== ==19072== LEAK SUMMARY: ==19072== definitely lost: 0 bytes in 0 blocks ==19072== indirectly lost: 0 bytes in 0 blocks ==19072== possibly lost: 182,191 bytes in 111 blocks ==19072== still reachable: 4,344,395 bytes in 3,797 blocks ==19072== suppressed: 0 bytes in 0 blocks ==19072== Rerun with --leak-check=full to see details of leaked memory ==19072== ==19072== For counts of detected and suppressed errors, rerun with: -v ==19072== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2503 from 173) ================================================================================ 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.