!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_001 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4.11144885925 Forces: 1 -1.22689526e-01 -2.91390627e-01 -1.62725443e-01 2 -6.85262923e-03 7.86685669e-04 -2.68779345e-01 3 -2.48784789e-02 -2.76002275e-01 -7.06726487e-02 4 -2.60571784e-01 9.94462828e-02 8.07385715e-03 5 4.24693398e-02 -2.67386657e-01 -1.47393944e-01 6 1.49472629e-01 -3.67142136e-02 -1.44324435e-01 7 1.27975260e-01 -2.00259797e-01 -1.31602691e-01 8 -1.32464627e-01 -1.87661401e-01 9.83087278e-02 9 -1.10924728e-01 1.64129882e-02 -3.48021201e-01 10 -1.19692217e-01 4.05540928e-01 -3.98324715e-01 11 -7.57825520e-02 -2.02907973e-01 -9.37804364e-02 12 -2.88519565e-01 2.62212056e-01 -5.49748710e-02 13 2.11196196e-01 -4.05598197e-02 -4.69009056e-01 14 1.89182411e-01 1.55098187e-01 -1.44196623e-01 15 3.69701818e-01 -1.08380754e-01 -2.29528420e-01 16 3.69060233e-02 4.37698319e-01 2.02239815e-01 17 -3.41000947e-01 -2.23749322e-01 -5.63473974e-02 18 -5.88020280e-02 1.01152798e-01 -1.99555528e-04 19 1.57942662e-01 -2.47204996e-01 1.95410925e-01 20 -1.59499381e-01 1.34215749e-01 2.78227484e-01 21 2.89621392e-02 -2.75932503e-01 1.77839776e-01 22 3.57990679e-01 -7.35323581e-02 4.42050742e-02 23 1.32775931e-01 -5.30272529e-02 1.56396074e-01 24 1.80880558e-02 -6.68469983e-02 2.11028373e-01 25 -3.80052954e-01 3.09927387e-02 2.29860955e-01 26 -8.94733055e-02 3.26004438e-01 -1.76738776e-02 27 7.66865401e-02 -2.56148292e-01 1.91108742e-01 28 -4.95670247e-01 3.15030267e-01 1.15411740e-01 29 4.94679810e-02 1.40321624e-02 1.01963621e-01 30 3.22578847e-01 3.05802459e-01 -1.88696721e-02 31 2.94147036e-01 4.06009954e-02 3.95995198e-01 32 1.01331421e-01 1.62678183e-01 3.50353968e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8.06013231559 Forces: 1 2.40965301e-01 -2.28850852e-01 2.13645165e-01 2 -1.64758577e-01 -7.04605932e-02 1.75284093e-01 3 -2.63281204e-02 6.70094313e-02 7.79795721e-03 4 5.15922305e-02 2.26671255e-01 1.64808722e-01 5 7.30962331e-02 6.56894044e-02 -3.41546130e-02 6 -4.51741889e-01 1.28840421e-01 1.73981071e-01 7 1.33804332e-02 -3.87114064e-02 -8.28014270e-02 8 -1.56031398e-01 -1.65310286e-01 9.91451902e-02 9 -1.14364403e-01 -2.02476533e-01 5.34284116e-02 10 -1.12991695e-01 1.63964947e-01 -1.81370067e-01 11 -2.83155141e-02 -2.62218807e-01 -1.61594278e-02 12 2.54485854e-02 2.37230155e-02 1.01543149e-01 13 2.01840234e-01 -1.31911015e-01 -2.73753019e-01 14 -1.88710468e-01 3.69964344e-03 -8.75030493e-02 15 1.74491362e-01 -9.83964540e-02 -1.33291946e-01 16 6.83091082e-02 1.97699653e-01 2.63672034e-01 17 -5.16995271e-02 -1.66262186e-01 -2.30302969e-01 18 1.30294875e-01 1.38977381e-01 -3.44194997e-02 19 1.86939764e-01 8.25840528e-02 3.89168296e-02 20 3.14389690e-01 3.69356516e-01 -8.15370687e-02 21 -8.33122561e-02 -1.22345475e-02 1.23679379e-01 22 1.88231260e-02 4.48454873e-02 4.67844194e-02 23 -3.83395157e-01 -1.48760852e-01 -2.38743065e-01 24 2.28564735e-01 1.18296710e-01 -2.79515567e-01 25 -1.62833983e-01 -3.87960277e-02 2.14094544e-01 26 -3.54756257e-03 3.25264625e-02 -8.22086199e-02 27 2.02433572e-01 -2.85979931e-01 -1.83574313e-01 28 -4.12501699e-01 1.69722401e-01 -8.26579281e-02 29 -2.26574898e-02 -4.36069426e-02 8.50532433e-02 30 1.23444943e-01 9.94416533e-02 -4.96658900e-02 31 1.59619220e-01 -6.40452245e-02 2.62424604e-01 32 1.49556327e-01 2.49732241e-02 4.73996559e-02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==2183== Memcheck, a memory error detector ==2183== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==2183== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==2183== Command: python runner2.py Morse_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_001 ==2183== ==2183== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==2183== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==2183== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==2183== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==2183== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==2183== by 0x4010732: call_init (dl-init.c:72) ==2183== by 0x4010732: _dl_init (dl-init.c:119) ==2183== by 0x40151FE: dl_open_worker (dl-open.c:522) ==2183== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==2183== by 0x40147C9: _dl_open (dl-open.c:605) ==2183== by 0x544CF95: dlopen_doit (dlopen.c:66) ==2183== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==2183== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==2183== by 0x544D734: _dlerror_run (dlerror.c:162) ==2183== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==2183== ==2183== ==2183== HEAP SUMMARY: ==2183== in use at exit: 5,882,105 bytes in 3,919 blocks ==2183== total heap usage: 163,845 allocs, 159,926 frees, 64,289,305 bytes allocated ==2183== ==2183== LEAK SUMMARY: ==2183== definitely lost: 0 bytes in 0 blocks ==2183== indirectly lost: 0 bytes in 0 blocks ==2183== possibly lost: 182,191 bytes in 111 blocks ==2183== still reachable: 5,699,914 bytes in 3,808 blocks ==2183== suppressed: 0 bytes in 0 blocks ==2183== Rerun with --leak-check=full to see details of leaked memory ==2183== ==2183== For counts of detected and suppressed errors, rerun with: -v ==2183== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2507 from 171) ================================================================================ 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.