!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Al__MO_279544746097_002 Supported species : Al random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 200.717320974 Forces: 1 -6.93890765e+00 -1.08087086e+01 -1.18077800e+01 2 -3.87906462e+00 4.69425739e+00 -1.27744029e+01 3 6.52730193e+00 -9.87754013e+00 -1.66166792e+00 4 -1.06340457e+01 5.85314903e+00 4.62472095e+00 5 -1.92714100e+00 -1.80881597e+01 -6.97892621e+00 6 1.21620690e+01 6.05201587e+00 -1.33159712e+01 7 1.16174399e+01 -2.80714256e+01 -1.70252971e+01 8 -1.66215614e+01 -1.07845975e+01 2.68196190e-01 9 -1.59605943e+01 -8.68928671e+00 -2.28067703e+01 10 6.06223393e-01 2.50409565e+01 -2.15519444e+01 11 -4.57028715e+00 -1.82689782e+01 1.14634328e+01 12 -1.64367954e+01 1.87992854e+01 4.07851359e+00 13 -2.52542952e+00 -1.19998111e+01 -4.17533231e+01 14 1.14210005e+01 1.31667212e+01 -9.69777340e+00 15 3.82242961e+01 -5.36470795e+00 6.33670092e+00 16 2.85764899e+00 3.35255287e+01 1.02890836e+01 17 -2.25722279e+01 -1.54822967e+01 -6.52053139e+00 18 1.29816207e+01 1.89054450e+01 -1.80071473e+01 19 6.57731313e+00 -2.59305425e+01 1.51490617e+01 20 -1.83528091e+01 9.09460700e+00 1.95181308e+01 21 -1.27317754e+01 -1.45209665e+01 6.24232173e+00 22 2.34081403e+01 1.97182130e+01 1.65908782e+01 23 6.96103699e+00 -3.54936944e+00 1.15495811e+01 24 8.74615551e+00 6.56151202e+00 1.24561481e+01 25 -1.41265275e+01 -7.32239724e+00 5.99071726e+00 26 -5.98164600e+00 2.35555898e+01 -9.24620078e+00 27 7.12328937e+00 -2.66710983e+01 1.58904461e+01 28 -2.60353848e+01 2.08453228e+01 7.61589661e+00 29 -8.99086154e+00 -1.36071164e+01 8.65812135e+00 30 1.33529325e+01 1.82206583e+01 -5.97002740e-01 31 1.69565319e+01 -1.21115186e+01 1.73675137e+01 32 8.76205875e+00 1.71152592e+01 1.96552742e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 211.071757807 Forces: 1 2.62413751e+01 -1.68351339e+01 7.13357708e+00 2 -2.25561039e+01 5.88451704e+00 2.85110337e+01 3 5.57445169e+00 9.98958001e+00 5.44337958e-01 4 1.40321183e+01 1.24517132e+01 -2.51872669e+00 5 2.19073187e+00 -5.50334363e+00 -1.05043752e-01 6 -2.54948581e+01 3.36280735e+01 1.45303669e+01 7 -3.50503990e+00 -2.33675803e+01 -1.62729177e+01 8 -1.71539948e+01 -1.12356884e+01 1.20153671e-01 9 -2.15343344e+01 -2.21297135e+01 8.89584884e+00 10 -2.64340585e+00 1.50736434e+01 -7.31688502e+00 11 -5.21876726e+00 -1.82396646e+01 1.21947830e+01 12 7.64743410e-01 6.31632274e+00 9.77414596e+00 13 -7.39142429e-01 -1.45705305e+01 -3.06768398e+01 14 -7.83457155e+00 3.36081417e+00 -1.19379573e+01 15 2.62185742e+01 -5.06647190e+00 5.89173845e+00 16 4.60479607e+00 2.08602265e+01 1.12826120e+01 17 5.63122065e+00 -1.90072072e+01 -7.37750220e+00 18 1.46288106e+01 1.86894853e+01 -1.84100508e+01 19 7.09154836e+00 -7.03550969e+00 9.62422917e+00 20 7.95427303e+00 2.90508975e+01 2.67515954e+00 21 -1.33339256e+01 -2.51235447e-01 6.92979958e+00 22 -4.55303571e+00 3.05773169e+01 2.03198175e+01 23 -2.14171476e+01 -2.64994682e+01 -2.01977632e+01 24 2.91444969e+01 1.07292469e+01 -2.77136843e+01 25 -2.40342891e+00 -1.03573217e+01 5.73127954e+00 26 -4.12433373e+00 4.72804261e+00 -1.13081444e+01 27 1.74690789e+01 -2.85108616e+01 -1.09490313e+01 28 -2.45773117e+01 1.86316519e+01 -7.23958973e+00 29 -8.32387837e+00 -1.32947943e+01 9.40727604e+00 30 3.34710298e-01 5.09517549e+00 1.74321373e+00 31 1.04753435e+01 -1.39887897e+01 1.12691783e+01 32 1.30570069e+01 1.08266073e+01 5.44558527e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25554== Memcheck, a memory error detector ==25554== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==25554== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==25554== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_002 ==25554== ==25554== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==25554== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==25554== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25554== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25554== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25554== by 0x4010732: call_init (dl-init.c:72) ==25554== by 0x4010732: _dl_init (dl-init.c:119) ==25554== by 0x40151FE: dl_open_worker (dl-open.c:522) ==25554== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==25554== by 0x40147C9: _dl_open (dl-open.c:605) ==25554== by 0x544CF95: dlopen_doit (dlopen.c:66) ==25554== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==25554== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==25554== by 0x544D734: _dlerror_run (dlerror.c:162) ==25554== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==25554== ==25554== ==25554== HEAP SUMMARY: ==25554== in use at exit: 4,741,502 bytes in 3,908 blocks ==25554== total heap usage: 124,086 allocs, 120,178 frees, 58,973,825 bytes allocated ==25554== ==25554== LEAK SUMMARY: ==25554== definitely lost: 0 bytes in 0 blocks ==25554== indirectly lost: 0 bytes in 0 blocks ==25554== possibly lost: 182,191 bytes in 111 blocks ==25554== still reachable: 4,559,311 bytes in 3,797 blocks ==25554== suppressed: 0 bytes in 0 blocks ==25554== Rerun with --leak-check=full to see details of leaked memory ==25554== ==25554== For counts of detected and suppressed errors, rerun with: -v ==25554== 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.