!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959MedCutoff_W__MO_390128289865_002 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 792.420764033 Forces: 1 -2.70576601e+01 -5.03377077e+01 -5.40749478e+01 2 -2.30258511e+01 3.47695573e+01 -4.75473592e+01 3 3.47538918e+01 -8.86277710e+01 -3.83895902e+01 4 -6.36837862e+01 3.52692190e+01 4.00416560e+00 5 -7.02350458e+00 -8.28194739e+01 -2.52422560e+01 6 5.15873066e+01 3.16030685e+01 -5.57883064e+01 7 4.87121276e+01 -1.47547512e+02 -1.03837211e+02 8 -7.41830905e+01 -5.56113961e+01 -8.80005969e+00 9 -5.26602805e+01 -4.06996149e+01 -9.09205436e+01 10 -2.30290269e+01 1.00279169e+02 -1.05153049e+02 11 -1.94734169e+01 -7.06008416e+01 1.69359041e+01 12 -6.32052403e+01 8.66429339e+01 1.19200521e+01 13 -3.17328900e+01 -7.23536609e+01 -2.10716387e+02 14 4.92016692e+01 5.96921366e+01 -4.06657462e+01 15 1.95000382e+02 -2.54300815e+01 4.60882309e+01 16 2.70163555e+01 1.62813463e+02 6.81971977e+01 17 -9.80472315e+01 -6.21004566e+01 -1.49822674e+01 18 5.67525739e+01 7.43138887e+01 4.49093736e+01 19 2.48581012e+01 -7.32407427e+01 4.09168807e+01 20 -3.84414122e+01 4.53434470e+01 4.72710032e+01 21 -6.28721544e+01 -6.42257643e+01 4.06823072e+01 22 1.10839440e+02 1.16206818e+02 7.95295620e+01 23 2.86527464e+01 -1.67376990e+01 6.08696706e+01 24 1.44859772e+01 3.35486530e+01 3.08057508e+01 25 -7.44071661e+01 -3.14227869e+01 4.76935903e+01 26 -3.15054012e+01 1.09828297e+02 -4.68191735e+01 27 5.09731289e+01 -1.60798739e+02 6.44364624e+01 28 -1.37349951e+02 1.13609826e+02 3.08473878e+01 29 -4.19915345e+01 -6.36633763e+01 4.62597886e+01 30 5.37479846e+01 8.18884153e+01 -6.86959598e+00 31 7.87158279e+01 -5.98534242e+01 7.93809847e+01 32 4.43920839e+01 8.02621572e+01 8.90581801e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1163.66879026 Forces: 1 1.49765642e+02 -1.10924336e+02 3.31308921e+01 2 -1.49892301e+02 3.88307712e+01 1.76130777e+02 3 2.90215090e+01 -6.56432838e+00 -3.01448607e+01 4 4.58266161e+01 6.74689127e+01 -3.45843092e+01 5 2.12929044e+01 -2.42134515e+01 -4.32894466e-01 6 -1.60209682e+02 1.86928477e+02 2.00928660e+02 7 -1.45290454e+01 -1.35607414e+02 -1.02641378e+02 8 -7.44244252e+01 -5.80078831e+01 -1.04255062e+01 9 -9.41436952e+01 -1.11355275e+02 7.31376485e+01 10 -5.23730342e+01 5.43192455e+01 -4.37892623e+01 11 -2.27543990e+01 -6.87920312e+01 1.54471684e+01 12 1.60259805e+01 3.48202213e+01 4.51731507e+01 13 -2.40154847e+01 -8.38453788e+01 -1.66795819e+02 14 -4.34123345e+01 2.76308927e+01 -6.89569997e+01 15 1.48408940e+02 -2.39735605e+01 4.31225723e+01 16 3.58078633e+01 1.13254276e+02 7.28526992e+01 17 3.32212327e+01 -1.01549366e+02 -1.04752242e+01 18 6.12927755e+01 7.13541247e+01 4.57345714e+01 19 2.52622736e+01 9.76345277e+00 2.73533426e+01 20 1.89295104e+02 1.84540547e+02 -2.98339523e+01 21 -6.48525546e+01 -8.31233712e+00 4.43798866e+01 22 -2.25920951e+01 1.75604032e+02 1.03373882e+02 23 -1.82512231e+02 -1.90539897e+02 -2.17066591e+02 24 1.46468177e+02 5.37869940e+01 -1.93146869e+02 25 -2.87380534e+01 -4.49411103e+01 4.67765734e+01 26 -2.41634446e+01 2.87379568e+01 -5.81299272e+01 27 1.09774023e+02 -1.66330994e+02 -6.20540526e+01 28 -1.40213480e+02 1.23767496e+02 -3.77964624e+01 29 -3.89002805e+01 -6.12982933e+01 4.91171276e+01 30 -3.27297519e-01 3.31623438e+01 7.89955879e+00 31 5.71448872e+01 -6.72980351e+01 5.84875089e+01 32 6.94459089e+01 5.95839479e+01 2.32280895e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1977== Memcheck, a memory error detector ==1977== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1977== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1977== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_002 ==1977== ==1977== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==1977== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==1977== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1977== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1977== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1977== by 0x4010732: call_init (dl-init.c:72) ==1977== by 0x4010732: _dl_init (dl-init.c:119) ==1977== by 0x40151FE: dl_open_worker (dl-open.c:522) ==1977== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1977== by 0x40147C9: _dl_open (dl-open.c:605) ==1977== by 0x544CF95: dlopen_doit (dlopen.c:66) ==1977== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1977== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==1977== by 0x544D734: _dlerror_run (dlerror.c:162) ==1977== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==1977== ==1977== ==1977== HEAP SUMMARY: ==1977== in use at exit: 4,622,580 bytes in 3,908 blocks ==1977== total heap usage: 119,793 allocs, 115,885 frees, 58,594,936 bytes allocated ==1977== ==1977== LEAK SUMMARY: ==1977== definitely lost: 0 bytes in 0 blocks ==1977== indirectly lost: 0 bytes in 0 blocks ==1977== possibly lost: 182,191 bytes in 111 blocks ==1977== still reachable: 4,440,389 bytes in 3,797 blocks ==1977== suppressed: 0 bytes in 0 blocks ==1977== Rerun with --leak-check=full to see details of leaked memory ==1977== ==1977== For counts of detected and suppressed errors, rerun with: -v ==1977== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2503 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.