!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959HighCutoff_Fe__MO_147603128437_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 = 102.071493006 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 = 65.5942407798 Forces: 1 3.37864111e+01 -2.17123585e+01 8.30390346e+00 2 -1.38069259e+01 1.00651593e+01 7.23162331e+00 3 4.07087503e+00 -4.75071805e-03 -5.98367345e+00 4 1.31140124e+01 1.42657592e+01 -4.17160120e+00 5 2.31758160e+00 -6.67479412e+00 2.53352240e+00 6 -2.44406093e+01 3.61229378e+01 1.18651311e+01 7 -3.28727899e+00 -2.85964721e+01 -2.34453457e+01 8 -1.43006542e+01 -1.22382130e+01 -4.03603652e+00 9 -2.07232293e+01 -2.44131375e+01 1.64631243e+01 10 -1.16274119e+01 1.20092207e+01 -9.62729559e+00 11 -5.79106480e+00 -1.49265643e+01 3.63116314e+00 12 6.41210774e+00 7.38763305e+00 7.88650685e+00 13 -5.80947633e+00 -1.82845225e+01 -3.67454206e+01 14 -9.85210727e+00 3.09128659e+00 -1.15704142e+01 15 3.17959385e+01 -9.08240159e+00 6.62074017e+00 16 6.68914644e+00 2.50314746e+01 1.54732848e+01 17 1.14781067e+01 -1.65983082e+01 -4.95231889e+00 18 4.73881297e+00 1.28633551e+01 9.47581860e+00 19 8.31189114e+00 6.44133832e+00 7.96977635e+00 20 1.16498679e+01 2.65163476e+01 -7.73636502e+00 21 -1.45473217e+01 -3.94858688e+00 6.20832479e+00 22 -3.42272314e+00 3.71590340e+01 2.84553987e+01 23 -1.23367342e+01 -2.53998475e+01 -1.58643621e+01 24 -2.98380470e-01 1.34310331e+01 -1.70832031e+01 25 -5.50106342e+00 -1.18357634e+01 9.63605953e+00 26 -5.23210016e+00 6.49036333e+00 -1.30607802e+01 27 2.56572343e+01 -3.81855732e+01 -1.31734241e+01 28 -2.91022897e+01 2.47774075e+01 -9.30403724e+00 29 -8.06922486e+00 -1.23046398e+01 1.12931490e+01 30 -1.00534149e+00 6.70814530e+00 9.28273919e+00 31 1.43922779e+01 -1.05222416e+01 9.66751936e+00 32 1.47396734e+01 1.23676795e+01 4.75649293e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17211== Memcheck, a memory error detector ==17211== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==17211== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==17211== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_002 ==17211== ==17211== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==17211== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==17211== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17211== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17211== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17211== by 0x4010732: call_init (dl-init.c:72) ==17211== by 0x4010732: _dl_init (dl-init.c:119) ==17211== by 0x40151FE: dl_open_worker (dl-open.c:522) ==17211== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17211== by 0x40147C9: _dl_open (dl-open.c:605) ==17211== by 0x544CF95: dlopen_doit (dlopen.c:66) ==17211== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17211== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==17211== by 0x544D734: _dlerror_run (dlerror.c:162) ==17211== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==17211== ==17211== ==17211== HEAP SUMMARY: ==17211== in use at exit: 4,784,824 bytes in 3,908 blocks ==17211== total heap usage: 126,227 allocs, 122,319 frees, 59,343,503 bytes allocated ==17211== ==17211== LEAK SUMMARY: ==17211== definitely lost: 0 bytes in 0 blocks ==17211== indirectly lost: 0 bytes in 0 blocks ==17211== possibly lost: 182,191 bytes in 111 blocks ==17211== still reachable: 4,602,633 bytes in 3,797 blocks ==17211== suppressed: 0 bytes in 0 blocks ==17211== Rerun with --leak-check=full to see details of leaked memory ==17211== ==17211== For counts of detected and suppressed errors, rerun with: -v ==17211== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2508 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.