!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DudarevDerlet_2005_Fe__MO_135034229282_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 = 133.736126129 Forces: 1 -1.08679005e+01 -1.51194818e+01 -2.02208239e+01 2 -1.22736031e+01 2.47149496e+01 -8.85311066e+00 3 7.47604122e+00 -2.96034595e+01 -2.58590492e+00 4 -1.86805491e+01 1.25207821e+01 8.80094597e+00 5 3.02803420e+01 -2.28620138e+01 -1.14368837e+01 6 2.47742549e+00 4.77706008e+00 -9.94354405e+00 7 7.80682436e+00 -4.79258898e+01 -3.90371435e+01 8 -3.10425549e+01 -3.10160135e+01 -8.86635285e+00 9 -2.31071628e+01 -2.60381065e+01 -3.21064885e+01 10 5.75860468e+00 4.30446800e+01 -4.64159682e+01 11 1.28182975e+00 -2.74923043e+01 1.48702494e+01 12 -2.90559765e+01 2.14581168e+01 1.78217648e+01 13 -1.71539384e+01 -3.85383770e+01 -8.55953543e+01 14 2.70368866e+01 3.57610498e+01 -2.16420187e+01 15 7.06383321e+01 -3.56395459e+01 1.64453159e+01 16 6.45804125e-01 6.93542953e+01 4.00015699e+01 17 -4.32856053e+01 -2.08027651e+01 -2.03806499e+01 18 1.75752512e+01 4.33161879e+01 2.00780054e+00 19 2.56574147e+01 -3.67114527e+01 2.94400382e+01 20 -1.34475106e+01 2.80290784e+01 2.11107201e+01 21 -3.47632991e+01 -3.49086484e+01 -1.11238154e+01 22 4.87203846e+01 4.36350947e+01 3.51291337e+01 23 3.11780043e+01 -1.45448369e+01 1.83423908e+01 24 -1.94192059e+01 3.21003856e+01 2.04652477e+01 25 -4.29662295e+01 -2.39821392e+01 -5.61695063e-01 26 -2.01577717e+00 5.01011491e+01 -2.60326241e+01 27 2.45071716e+01 -5.59928911e+01 3.11188736e+01 28 -4.16450998e+01 3.79081853e+01 1.29004962e+01 29 -1.29834683e+01 -2.51049525e+01 1.79241914e+01 30 1.72280034e+01 3.97237840e+01 -1.60508686e-01 31 2.48190207e+01 -2.86273182e+01 2.78015032e+01 32 9.62054019e+00 2.84653975e+01 3.07826450e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 246.01523112 Forces: 1 3.30428806e+01 -1.29236933e+01 1.05519288e+01 2 -2.37267978e+01 3.00788102e+01 9.41282780e+00 3 1.03292918e+01 3.99486121e+00 9.19322904e+00 4 3.30481663e+00 1.78839728e+01 -3.34850643e+00 5 3.70319583e+01 1.92925173e+00 -8.48663742e+00 6 -2.19252060e+01 3.97228732e+01 3.13898737e+01 7 -1.93901804e+00 -4.53610423e+01 -4.62841226e+01 8 -3.08187802e+01 -3.10933921e+01 -9.51226501e+00 9 -3.92378628e+01 -4.85557435e+01 1.27154631e+01 10 -7.39370844e+00 2.96933610e+01 -2.64743655e+01 11 1.39640502e+00 -2.73909475e+01 1.48596364e+01 12 -8.41630003e+00 -7.09472180e+00 3.93880954e+01 13 -1.33160064e+01 -4.66527010e+01 -7.20859428e+01 14 -1.34474022e+01 2.77456655e+01 -3.69095178e+01 15 6.39732088e+01 -3.95993932e+01 1.66903511e+01 16 5.66698169e+00 4.44344581e+01 5.30910419e+01 17 1.16439589e+01 -2.89282688e+01 -2.73646369e+01 18 1.80816352e+01 4.37284887e+01 2.12276619e+00 19 3.47475780e+01 -2.21649934e+00 3.60494760e+01 20 2.61556975e+01 6.44820898e+01 -7.84174179e+00 21 -4.07426882e+01 -2.23338236e+01 -9.42332624e+00 22 1.07454377e+01 6.30310437e+01 4.19690831e+01 23 -2.15227866e+01 -5.37246601e+01 -4.47075775e+00 24 -1.85928297e+01 4.25841539e+01 -2.15474706e+01 25 -2.60922255e+01 -3.56782675e+01 -8.25144573e-01 26 1.61910403e+00 2.32202684e+01 -3.29761644e+01 27 4.27605883e+01 -6.56300199e+01 -1.12941575e+01 28 -6.00022051e+01 3.49902033e+01 -7.40047411e+00 29 -1.27204912e+01 -2.51597223e+01 1.78090060e+01 30 -4.26487604e+00 2.28835049e+01 1.09130352e-01 31 2.34437776e+01 -2.95001917e+01 2.74876507e+01 32 2.02158642e+01 3.14400815e+01 3.40567190e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==12466== Memcheck, a memory error detector ==12466== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==12466== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==12466== Command: python runner2.py EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 ==12466== ==12466== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==12466== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==12466== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12466== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12466== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12466== by 0x4010732: call_init (dl-init.c:72) ==12466== by 0x4010732: _dl_init (dl-init.c:119) ==12466== by 0x40151FE: dl_open_worker (dl-open.c:522) ==12466== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12466== by 0x40147C9: _dl_open (dl-open.c:605) ==12466== by 0x544CF95: dlopen_doit (dlopen.c:66) ==12466== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12466== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==12466== by 0x544D734: _dlerror_run (dlerror.c:162) ==12466== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==12466== Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 ==12466== ==12466== HEAP SUMMARY: ==12466== in use at exit: 4,434,928 bytes in 3,891 blocks ==12466== total heap usage: 112,683 allocs, 108,792 frees, 57,638,531 bytes allocated ==12466== ==12466== LEAK SUMMARY: ==12466== definitely lost: 0 bytes in 0 blocks ==12466== indirectly lost: 0 bytes in 0 blocks ==12466== possibly lost: 182,191 bytes in 111 blocks ==12466== still reachable: 4,252,737 bytes in 3,780 blocks ==12466== suppressed: 0 bytes in 0 blocks ==12466== Rerun with --leak-check=full to see details of leaked memory ==12466== ==12466== For counts of detected and suppressed errors, rerun with: -v ==12466== 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.