!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 224.254990054 Forces: 1 -1.23219456e+01 -1.16902166e+01 -1.65093818e+01 2 -5.36183920e+00 1.09464186e+00 -2.90967890e+01 3 2.42410790e+00 -2.20275718e+01 -6.29906524e+00 4 -2.67165163e+01 2.54134257e+00 1.68787454e+00 5 3.26775588e+00 -2.34133914e+01 -1.02329274e+01 6 1.66864080e+01 -5.44375269e+00 -2.37157523e+01 7 1.33663641e+01 -4.38377707e+01 -1.36896979e+01 8 -2.10172036e+00 -2.03663689e+01 -1.19355200e+01 9 -2.79816075e+01 -2.25628035e+00 -2.72009924e+01 10 -1.75450075e+01 3.43098059e+01 -4.10169367e+01 11 -3.30099721e+01 -2.35645970e+01 3.02108832e+00 12 -2.70494209e+01 1.96491054e+01 1.93536176e+00 13 2.47730319e+01 -7.24674747e+00 -5.43824766e+01 14 1.36953625e+01 8.74073583e+00 -1.06714733e+01 15 5.32105623e+01 1.97613525e+01 -1.02314945e+01 16 1.51345522e+01 5.99601042e+01 2.48501122e+01 17 -2.26687644e+01 -1.32300391e+01 3.63550252e+00 18 -5.58901758e-01 2.64786103e+00 2.20619214e-01 19 1.17114031e-01 -1.66376125e+01 2.28625704e+01 20 -1.18679684e+01 4.89393668e+00 1.39547104e+01 21 3.30162639e+00 -2.84056525e+01 7.14305173e+00 22 4.29315875e+01 2.44281612e+00 2.05263945e+01 23 6.98567372e+00 -7.86712199e+00 1.16147419e+01 24 -1.92101471e+00 -7.40288039e+00 2.69874056e+01 25 -3.23021318e+01 -6.66022689e+00 -1.11701930e+00 26 -4.67172655e+00 3.96301776e+01 -6.55196681e+00 27 5.25816449e+00 -3.17307233e+01 3.33610344e+01 28 -4.04669502e+01 3.16454057e+01 1.25953011e+01 29 2.11559660e+00 -7.52776304e-02 2.02294764e+01 30 2.48241356e+01 2.26677311e+01 5.41117818e+00 31 2.21603270e+01 1.41385693e+00 2.38284758e+01 32 1.62931171e+01 2.04573577e+01 2.87865944e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 677.625616261 Forces: 1 1.25433842e+01 -1.22078652e+01 3.91449644e+00 2 -4.13198540e+00 6.61282972e+00 1.04766672e+00 3 1.72015816e+01 1.72277848e+01 -4.76594447e+00 4 1.77021935e+01 1.76902997e+01 3.38890100e+00 5 4.06715155e+00 1.14059505e+01 7.07102106e+00 6 -1.76439832e+01 1.69639192e+01 1.27936844e+00 7 -3.13352970e+01 -2.70303740e+01 -4.67890127e+00 8 -1.77541974e+01 -1.47684909e+01 2.70152167e+00 9 -3.17411595e+01 -1.28055816e+01 1.08261565e+01 10 -6.00359011e+00 6.19450887e+00 -1.80375496e+00 11 -2.92381221e+01 -3.27270774e+01 1.42847212e+01 12 -1.45846886e+01 -7.62015211e+00 6.24054447e+00 13 3.14507879e+01 -1.53002879e+01 -2.09338002e+01 14 3.50896793e+00 -1.40053350e+01 -1.47815841e+01 15 2.13561658e+01 2.51005313e+01 -6.90625426e+00 16 1.48333720e+01 3.05441119e+01 3.39851486e+01 17 8.27775933e+00 -5.82563746e+00 4.40320170e+00 18 9.06592908e+00 1.14440705e+01 -9.46301573e+00 19 1.01659870e+01 2.28428824e+01 2.13788913e+00 20 2.46586315e+01 2.57356146e+01 -1.21538128e+01 21 -1.41931769e+00 7.92335171e+00 7.45603510e+00 22 3.75842670e+00 2.57222283e+01 2.31226255e+01 23 -3.10414937e+01 -2.90646997e+01 -1.88459845e+01 24 -2.24228563e+00 6.20652061e-01 -9.13899848e+00 25 -1.76954117e+00 -1.14094648e+01 -6.48712004e+00 26 6.16358593e+00 -5.00986847e+00 -1.66722834e+01 27 9.26766448e+00 -3.72855603e+01 -2.16311892e+01 28 -4.54839957e+01 5.56570768e+00 -9.75512155e+00 29 1.50157286e+00 -9.75463582e+00 1.87427540e+01 30 7.83437295e+00 -8.16765264e+00 9.96570004e+00 31 -4.34265379e+00 6.73398435e+00 1.01008436e+01 32 3.53747763e+01 4.65425573e+00 -2.65083014e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3092== Memcheck, a memory error detector ==3092== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3092== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==3092== Command: python runner2.py SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 ==3092== ==3092== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==3092== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==3092== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==3092== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==3092== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==3092== by 0x4010732: call_init (dl-init.c:72) ==3092== by 0x4010732: _dl_init (dl-init.c:119) ==3092== by 0x40151FE: dl_open_worker (dl-open.c:522) ==3092== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==3092== by 0x40147C9: _dl_open (dl-open.c:605) ==3092== by 0x544CF95: dlopen_doit (dlopen.c:66) ==3092== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==3092== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==3092== by 0x544D734: _dlerror_run (dlerror.c:162) ==3092== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==3092== ==3092== ==3092== HEAP SUMMARY: ==3092== in use at exit: 4,431,901 bytes in 3,981 blocks ==3092== total heap usage: 112,204 allocs, 108,223 frees, 57,568,024 bytes allocated ==3092== ==3092== LEAK SUMMARY: ==3092== definitely lost: 0 bytes in 0 blocks ==3092== indirectly lost: 0 bytes in 0 blocks ==3092== possibly lost: 182,191 bytes in 111 blocks ==3092== still reachable: 4,249,710 bytes in 3,870 blocks ==3092== suppressed: 0 bytes in 0 blocks ==3092== Rerun with --leak-check=full to see details of leaked memory ==3092== ==3092== For counts of detected and suppressed errors, rerun with: -v ==3092== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2510 from 172) ================================================================================ 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.