!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 Supported species : Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 49.6655253526 Forces: 1 -1.11457548e+01 -1.37188414e+01 -1.74767242e+01 2 -2.23065079e+00 5.21595514e+00 -1.98697425e+01 3 6.95074619e+00 -2.11586916e+01 1.97191937e+00 4 -1.64337064e+01 1.29338454e+01 8.07918352e+00 5 7.05959308e+00 -2.00703437e+01 -9.52652844e+00 6 1.28438357e+01 -6.66591934e+00 -1.68590466e+01 7 1.40186663e+01 -2.56006861e+01 -1.62116118e+01 8 -9.43653904e+00 -1.27093916e+01 4.35754949e+00 9 -1.44285044e+01 -5.00302042e+00 -2.20194823e+01 10 -3.47409764e+00 2.52312700e+01 -2.36547807e+01 11 -1.39580183e+01 -1.28805814e+01 7.11966568e+00 12 -1.68864674e+01 1.49303682e+01 7.59373709e+00 13 -1.07541336e+01 -4.87703579e+00 -4.65546751e+01 14 1.45150675e+01 1.84055788e+01 -1.20180449e+01 15 4.52088609e+01 -3.43733696e+00 1.50866644e+01 16 2.53796251e+00 3.78305866e+01 9.92341008e+00 17 -1.70831084e+01 -8.59785000e+00 3.13752624e+00 18 -2.97287932e+00 6.81910412e+00 4.82243836e+00 19 2.62968361e+00 -1.26795575e+01 1.06310100e+01 20 -8.15034204e+00 3.54767346e+00 8.19301782e+00 21 -8.39292089e+00 -1.93059596e+01 6.87349447e+00 22 2.31705340e+01 1.40454346e+01 1.09303503e+01 23 7.29283829e+00 -4.76962802e+00 1.09373005e+01 24 3.29165062e-01 1.82595218e+00 1.19716526e+01 25 -2.28044005e+01 -1.17098190e+01 -1.31964643e+01 26 -5.03998950e+00 2.93450611e+01 -9.66254206e+00 27 3.93827414e+00 -2.17814920e+01 2.40179767e+01 28 -2.18160392e+01 2.05867493e+01 1.33751835e+01 29 -8.76825390e-01 -1.28009256e+01 7.81157176e+00 30 1.57432020e+01 1.65881362e+01 1.77743519e+00 31 1.92493288e+01 -8.06827784e+00 1.54738876e+01 32 1.03966194e+01 1.85296427e+01 2.29646681e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 237.242505318 Forces: 1 8.35195307e+00 -1.43934195e+01 -4.90822116e+00 2 -1.30341535e+01 8.44226766e+00 9.13977477e+00 3 1.37928608e+01 4.45035583e+00 5.67761828e+00 4 1.65828532e+01 2.24633154e+01 1.52690221e+01 5 1.87967064e+01 -2.33327622e+00 1.78213138e-01 6 -1.47791626e+01 9.67860684e+00 -7.43132086e+00 7 -8.32026531e+00 -2.01242255e+01 -1.67220795e+01 8 -1.09455327e+01 -1.32542112e+01 5.84348342e+00 9 -1.63149794e+01 -2.30648465e+01 5.16391590e+00 10 -4.60650178e+00 9.91866111e+00 -5.98053255e+00 11 -1.42039334e+01 -1.47544569e+01 1.13549184e+01 12 6.69330784e-01 -2.38089292e+00 2.02886389e+01 13 -1.34421808e+01 -8.29031145e+00 -3.15299704e+01 14 -1.28607290e+01 1.38979851e+01 -1.44343607e+01 15 3.20539729e+01 -7.56110746e+00 2.09690941e+01 16 4.37444235e+00 2.38722965e+01 1.34745288e+01 17 9.76751266e+00 -1.19133965e+01 5.61818919e-01 18 -3.51453617e+00 8.57178499e+00 3.69309560e+00 19 5.30729236e+00 6.59146846e+00 1.06040540e+00 20 1.71078857e+01 2.16355814e+01 -1.00782222e+01 21 -1.11362960e+01 -2.37037489e+00 5.36479803e+00 22 -1.40281558e+00 3.15973135e+01 1.22271298e+01 23 -2.10972471e+01 -1.87757933e+01 3.83005758e-01 24 1.20961292e+01 7.27559163e+00 -2.00716077e+01 25 -1.02393321e+01 -1.99518150e+01 -1.72428432e+01 26 -1.88527535e+00 1.08818808e+01 -1.58171603e+01 27 1.65142764e+01 -2.98384682e+01 -3.19323533e+00 28 -2.23168788e+01 2.07665672e+01 -1.52891416e+00 29 -2.48749873e+00 -1.37918708e+01 7.82670967e+00 30 3.67791643e-01 2.38542451e+00 1.30800575e+00 31 7.86309258e+00 -1.23381525e+01 6.34446378e+00 32 1.89412182e+01 1.27075178e+01 2.80982735e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==12187== Memcheck, a memory error detector ==12187== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==12187== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==12187== Command: python runner2.py EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 ==12187== ==12187== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==12187== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==12187== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12187== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12187== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12187== by 0x4010732: call_init (dl-init.c:72) ==12187== by 0x4010732: _dl_init (dl-init.c:119) ==12187== by 0x40151FE: dl_open_worker (dl-open.c:522) ==12187== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12187== by 0x40147C9: _dl_open (dl-open.c:605) ==12187== by 0x544CF95: dlopen_doit (dlopen.c:66) ==12187== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12187== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==12187== by 0x544D734: _dlerror_run (dlerror.c:162) ==12187== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==12187== Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 ==12187== ==12187== HEAP SUMMARY: ==12187== in use at exit: 4,437,580 bytes in 3,891 blocks ==12187== total heap usage: 112,687 allocs, 108,796 frees, 57,642,900 bytes allocated ==12187== ==12187== LEAK SUMMARY: ==12187== definitely lost: 0 bytes in 0 blocks ==12187== indirectly lost: 0 bytes in 0 blocks ==12187== possibly lost: 182,191 bytes in 111 blocks ==12187== still reachable: 4,255,389 bytes in 3,780 blocks ==12187== suppressed: 0 bytes in 0 blocks ==12187== Rerun with --leak-check=full to see details of leaked memory ==12187== ==12187== For counts of detected and suppressed errors, rerun with: -v ==12187== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2504 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.