!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mo__MO_666830945336_002 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 701.389391883 Forces: 1 -2.32141622e+01 -4.61735779e+01 -4.91491437e+01 2 -2.27885903e+01 3.35778050e+01 -4.07275389e+01 3 3.19616645e+01 -8.11271329e+01 -3.73497203e+01 4 -5.56559897e+01 3.34067155e+01 4.51350250e+00 5 -5.57310805e+00 -7.56396313e+01 -2.10323395e+01 6 4.59533113e+01 2.94919343e+01 -4.94854384e+01 7 4.27007705e+01 -1.41806358e+02 -1.04440553e+02 8 -7.06522104e+01 -5.30993193e+01 -9.35490398e+00 9 -4.72621059e+01 -3.85222701e+01 -8.22086287e+01 10 -2.31607575e+01 9.12027274e+01 -9.74681829e+01 11 -1.78402626e+01 -6.58465748e+01 1.60165065e+01 12 -5.58777786e+01 7.90406432e+01 1.06556281e+01 13 -3.42149357e+01 -6.88340709e+01 -2.00377812e+02 14 4.37546618e+01 5.41803410e+01 -3.60675767e+01 15 1.85057768e+02 -2.27283671e+01 4.82063211e+01 16 2.69823259e+01 1.51284173e+02 6.70156702e+01 17 -8.93955391e+01 -5.62196236e+01 -1.43051911e+01 18 5.27920526e+01 7.10130933e+01 4.33994293e+01 19 2.28167125e+01 -6.58311551e+01 3.58659543e+01 20 -3.33484429e+01 4.15624972e+01 4.18437848e+01 21 -5.96906714e+01 -5.69290767e+01 3.92100569e+01 22 1.02736474e+02 1.14263207e+02 7.98228038e+01 23 2.47981395e+01 -1.48774750e+01 5.48195062e+01 24 1.36801889e+01 3.10699029e+01 2.60055496e+01 25 -6.68983282e+01 -2.96995190e+01 4.53286924e+01 26 -3.03899248e+01 9.98448491e+01 -4.46916840e+01 27 5.35817159e+01 -1.56687138e+02 5.77821303e+01 28 -1.32444508e+02 1.10743130e+02 2.69899460e+01 29 -3.99407044e+01 -5.80842791e+01 4.25344261e+01 30 4.69564099e+01 7.42030568e+01 -7.32376946e+00 31 7.26103711e+01 -5.66591755e+01 7.28674645e+01 32 4.19654539e+01 7.38806686e+01 8.11051105e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1101.597692 Forces: 1 1.47713136e+02 -1.09873706e+02 3.22815244e+01 2 -1.53960253e+02 3.70041128e+01 1.80479349e+02 3 2.71723544e+01 -8.53788720e+00 -2.98632890e+01 4 4.33660288e+01 6.33747679e+01 -3.24579491e+01 5 2.12898052e+01 -2.34311853e+01 7.28634423e-02 6 -1.60046864e+02 1.86875287e+02 2.11595298e+02 7 -1.30177327e+01 -1.33278825e+02 -1.03847144e+02 8 -7.06319867e+01 -5.51110472e+01 -1.08526981e+01 9 -9.03346886e+01 -1.06101047e+02 7.45326522e+01 10 -5.18510723e+01 5.01105987e+01 -4.31144323e+01 11 -2.05631120e+01 -6.41617270e+01 1.44681735e+01 12 1.70692545e+01 3.31629855e+01 4.36532861e+01 13 -2.76341195e+01 -7.94854779e+01 -1.62274224e+02 14 -4.26690335e+01 2.68798101e+01 -6.53710418e+01 15 1.44943579e+02 -2.16761713e+01 4.55799839e+01 16 3.49778407e+01 1.08428183e+02 7.15333285e+01 17 3.27496615e+01 -9.77837717e+01 -9.59052347e+00 18 5.63728839e+01 6.84102220e+01 4.41878891e+01 19 2.34435670e+01 9.17705897e+00 2.66314167e+01 20 1.92032268e+02 1.80401888e+02 -2.87744424e+01 21 -6.16128125e+01 -8.55622874e+00 4.24968432e+01 22 -2.13399710e+01 1.72209054e+02 1.02719687e+02 23 -1.82102238e+02 -1.95141110e+02 -2.27024987e+02 24 1.49369769e+02 4.99557313e+01 -1.95545515e+02 25 -2.73554098e+01 -4.21717463e+01 4.45088099e+01 26 -2.37399242e+01 2.71897103e+01 -5.60204387e+01 27 1.11924340e+02 -1.61247610e+02 -6.10519860e+01 28 -1.37030632e+02 1.24221459e+02 -3.74905909e+01 29 -3.73907618e+01 -5.59971031e+01 4.48050521e+01 30 -9.41387420e-01 3.16690711e+01 5.78684073e+00 31 5.49418913e+01 -6.34115278e+01 5.55901965e+01 32 6.48556195e+01 5.68962326e+01 2.23560673e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17385== Memcheck, a memory error detector ==17385== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==17385== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==17385== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_002 ==17385== ==17385== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==17385== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==17385== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17385== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17385== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==17385== by 0x4010732: call_init (dl-init.c:72) ==17385== by 0x4010732: _dl_init (dl-init.c:119) ==17385== by 0x40151FE: dl_open_worker (dl-open.c:522) ==17385== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17385== by 0x40147C9: _dl_open (dl-open.c:605) ==17385== by 0x544CF95: dlopen_doit (dlopen.c:66) ==17385== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==17385== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==17385== by 0x544D734: _dlerror_run (dlerror.c:162) ==17385== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==17385== ==17385== ==17385== HEAP SUMMARY: ==17385== in use at exit: 4,711,808 bytes in 3,908 blocks ==17385== total heap usage: 122,754 allocs, 118,846 frees, 58,904,187 bytes allocated ==17385== ==17385== LEAK SUMMARY: ==17385== definitely lost: 0 bytes in 0 blocks ==17385== indirectly lost: 0 bytes in 0 blocks ==17385== possibly lost: 182,191 bytes in 111 blocks ==17385== still reachable: 4,529,617 bytes in 3,797 blocks ==17385== suppressed: 0 bytes in 0 blocks ==17385== Rerun with --leak-check=full to see details of leaked memory ==17385== ==17385== For counts of detected and suppressed errors, rerun with: -v ==17385== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2507 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.