!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Fe__MO_984358344196_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 = 102.257821059 Forces: 1 -4.82319807e+00 -1.01518316e+01 -1.08572682e+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 -1.77537917e+00 -1.68022305e+01 -4.19919072e+00 6 1.00735693e+01 7.55955932e+00 -1.08380348e+01 7 9.45768280e+00 -3.12274698e+01 -2.26637898e+01 8 -1.50336914e+01 -1.12280400e+01 -3.18867848e+00 9 -1.03569012e+01 -9.42494048e+00 -1.84266403e+01 10 -4.75420772e+00 2.05751854e+01 -2.17511362e+01 11 -4.49001168e+00 -1.60210871e+01 4.73788720e+00 12 -1.22493143e+01 1.73564439e+01 3.40969407e+00 13 -7.76090028e+00 -1.65400839e+01 -4.48319005e+01 14 9.64596089e+00 1.21565684e+01 -8.47614181e+00 15 4.02363157e+01 -1.00961900e+01 7.75223836e+00 16 4.36414647e+00 3.40394938e+01 1.49111272e+01 17 -1.71465521e+01 -8.71997102e+00 -5.00407745e+00 18 5.56267706e+00 1.43952601e+01 8.80146774e+00 19 8.52342745e+00 -1.03532155e+01 9.60858423e+00 20 -6.00234521e+00 1.03397397e+01 8.16483147e+00 21 -1.51822924e+01 -1.37753388e+01 4.42647428e+00 22 2.29460575e+01 2.46760671e+01 2.30571282e+01 23 9.23350762e+00 -5.45180049e+00 7.03376121e+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 -2.92809985e+01 2.44076313e+01 5.94357908e+00 29 -9.35045826e+00 -1.36232595e+01 1.01663226e+01 30 1.09616683e+01 1.69904444e+01 5.17993020e+00 31 1.78666416e+01 -9.17578579e+00 1.27927031e+01 32 9.97898626e+00 1.64966929e+01 1.75772907e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 68.1813788867 Forces: 1 3.37889586e+01 -2.17115429e+01 8.30208448e+00 2 -1.38083826e+01 1.00643072e+01 7.23267819e+00 3 4.07193678e+00 -2.38917714e-03 -5.98389200e+00 4 1.31151441e+01 1.42645430e+01 -4.17125768e+00 5 2.31893439e+00 -6.67402750e+00 2.53207432e+00 6 -2.44395367e+01 3.61234726e+01 1.18657013e+01 7 -3.28641768e+00 -2.85966087e+01 -2.34462702e+01 8 -1.43012850e+01 -1.22403866e+01 -4.03761897e+00 9 -2.07252417e+01 -2.44141122e+01 1.64630567e+01 10 -1.16273336e+01 1.20080611e+01 -9.62926498e+00 11 -5.79077317e+00 -1.49232325e+01 3.63147932e+00 12 6.41309856e+00 7.38816314e+00 7.88889678e+00 13 -5.81066731e+00 -1.82836193e+01 -3.67465800e+01 14 -9.85326211e+00 3.08987455e+00 -1.15718239e+01 15 3.17968745e+01 -9.08095905e+00 6.62071914e+00 16 6.69005678e+00 2.50301554e+01 1.54739250e+01 17 1.14783330e+01 -1.65978379e+01 -4.95166404e+00 18 4.73989244e+00 1.28630571e+01 9.47714542e+00 19 8.31221846e+00 6.44132382e+00 7.97323252e+00 20 1.16499031e+01 2.65152804e+01 -7.73762501e+00 21 -1.45487601e+01 -3.94790138e+00 6.20961669e+00 22 -3.42448085e+00 3.71593537e+01 2.84553559e+01 23 -1.23391129e+01 -2.53999387e+01 -1.58639899e+01 24 -2.98646218e-01 1.34319942e+01 -1.70847649e+01 25 -5.50216294e+00 -1.18366909e+01 9.63675916e+00 26 -5.23321814e+00 6.48845662e+00 -1.30616606e+01 27 2.56587017e+01 -3.81871343e+01 -1.31731233e+01 28 -2.91017574e+01 2.47783111e+01 -9.30459810e+00 29 -8.07035722e+00 -1.23031826e+01 1.12927873e+01 30 -1.00637035e+00 6.70863235e+00 9.28336229e+00 31 1.43919838e+01 -1.05229591e+01 9.66823201e+00 32 1.47417298e+01 1.23675364e+01 4.75702721e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==30218== Memcheck, a memory error detector ==30218== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==30218== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==30218== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_002 ==30218== ==30218== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==30218== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==30218== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==30218== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==30218== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==30218== by 0x4010732: call_init (dl-init.c:72) ==30218== by 0x4010732: _dl_init (dl-init.c:119) ==30218== by 0x40151FE: dl_open_worker (dl-open.c:522) ==30218== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==30218== by 0x40147C9: _dl_open (dl-open.c:605) ==30218== by 0x544CF95: dlopen_doit (dlopen.c:66) ==30218== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==30218== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==30218== by 0x544D734: _dlerror_run (dlerror.c:162) ==30218== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==30218== ==30218== ==30218== HEAP SUMMARY: ==30218== in use at exit: 4,611,514 bytes in 3,908 blocks ==30218== total heap usage: 119,275 allocs, 115,367 frees, 58,527,725 bytes allocated ==30218== ==30218== LEAK SUMMARY: ==30218== definitely lost: 0 bytes in 0 blocks ==30218== indirectly lost: 0 bytes in 0 blocks ==30218== possibly lost: 182,191 bytes in 111 blocks ==30218== still reachable: 4,429,323 bytes in 3,797 blocks ==30218== suppressed: 0 bytes in 0 blocks ==30218== Rerun with --leak-check=full to see details of leaked memory ==30218== ==30218== For counts of detected and suppressed errors, rerun with: -v ==30218== 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.