!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Na__MO_636041334617_002 Supported species : Na random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Na (Configuration in file "config-F-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 249.593167218 Forces: 1 -5.50276504e+00 -5.78445895e+00 -7.67437719e+00 2 -2.27365623e+00 -3.25011200e-01 -1.07441700e+01 3 -2.93046530e-01 -1.03319222e+01 -2.16990550e+00 4 -9.44691990e+00 2.81429166e+00 -1.09511679e+00 5 1.50354376e+00 -9.12035490e+00 -6.81134318e+00 6 6.85354603e+00 -1.16403335e+00 -7.71202803e+00 7 6.67003349e+00 -9.70544571e+00 -3.39059836e+00 8 7.60786145e-01 -4.68223252e+00 -2.08486096e+00 9 -6.83222895e+00 -1.90299967e+00 -1.05829157e+01 10 3.92544197e-01 9.93158934e+00 -9.01599611e+00 11 -5.38733792e+00 -7.95662507e-01 -2.04850878e+00 12 -9.42358135e+00 8.32517748e+00 1.54191236e+00 13 2.55464402e+00 1.92292392e-01 -1.36368664e+01 14 6.19805862e+00 5.95459303e+00 -5.53019985e+00 15 1.33574983e+01 4.25963894e-01 -2.13907155e+00 16 2.25054918e+00 1.29665001e+01 -4.63073774e-01 17 -9.28024986e+00 -6.68128151e+00 2.49202304e+00 18 -2.58352850e+00 -3.40335762e-01 2.76509243e+00 19 -9.30331101e-01 -8.06205778e+00 8.07410265e+00 20 -7.21405444e+00 -5.88136967e-01 6.65371154e+00 21 1.80064864e+00 -9.91907554e+00 3.44185857e+00 22 1.11705644e+01 -8.30312986e-02 3.13197391e+00 23 4.60612944e+00 -4.39177752e+00 6.14631274e+00 24 4.18799364e-01 -3.20424318e+00 1.03619312e+01 25 -1.08187303e+01 6.91668595e-01 5.66459706e-01 26 -2.23735150e+00 1.18931705e+01 6.54823331e-01 27 -1.71729751e+00 -1.92892541e+00 9.62038743e+00 28 -8.56488470e+00 7.28035058e+00 5.53561750e+00 29 1.74796004e+00 7.72542214e-01 4.22911942e+00 30 8.60402934e+00 8.32102236e+00 2.34561018e+00 31 9.62384990e+00 1.12786879e+00 8.30242476e+00 32 3.99277905e+00 8.31395508e+00 9.23567135e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Na (Configuration in file "config-T-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 180.13262772 Forces: 1 3.52346839e+00 -1.01210877e+00 -1.20712975e+00 2 -2.27959377e+00 5.73530954e-01 8.21234865e-01 3 1.22976627e+00 1.46990533e+00 -3.91566687e-02 4 3.18558941e+00 6.18256813e+00 -1.14054929e-01 5 1.49067344e+00 4.36548609e-01 -1.54575367e+00 6 -3.97946011e+00 4.84794916e+00 3.55322125e-01 7 -3.40871472e+00 -2.94236114e+00 -1.47620135e+00 8 -1.04692364e+00 -3.12959314e+00 -5.87385918e-02 9 -3.27723159e+00 -7.06707583e+00 1.07894109e+00 10 1.14877129e+00 1.95677580e+00 -1.01149479e+00 11 -3.41119156e+00 -3.25098197e+00 6.75563089e-01 12 -7.40146791e-01 -4.58409933e-01 4.73619038e+00 13 1.38201548e+00 -1.54611325e+00 -4.47248459e+00 14 -3.64718518e+00 -3.89161166e-01 -2.84948990e+00 15 5.27151542e+00 -1.22043748e+00 7.38712695e-02 16 2.02670223e+00 3.04321490e+00 1.24672283e+00 17 1.51701755e+00 -2.60622450e+00 1.84685152e+00 18 9.80003803e-02 2.57021128e+00 7.05346114e-01 19 1.27435022e+00 1.94027552e+00 1.22143909e+00 20 1.71523110e+00 3.97760645e+00 -7.94348411e-01 21 1.13700104e+00 7.30292024e-01 2.08219891e+00 22 -1.33989827e+00 5.15221822e+00 3.83325131e+00 23 -3.62135796e+00 -3.55980544e+00 -3.23539075e+00 24 1.14917860e+00 -1.05946633e+00 -2.15462662e+00 25 -1.95855526e+00 -2.63443132e+00 -3.49292249e-01 26 -4.07473798e-01 3.03035490e-01 -1.07003611e+00 27 1.64410919e+00 -5.71230315e+00 -1.79517169e+00 28 -5.34600899e+00 2.16443909e+00 -3.12431185e+00 29 -2.98751127e-01 -1.17207181e+00 2.83422837e+00 30 -9.71974038e-02 1.73743381e-01 1.98586084e+00 31 2.49653679e+00 2.42755691e-01 1.59161493e+00 32 4.56976336e+00 1.99547522e+00 2.09045188e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1309== Memcheck, a memory error detector ==1309== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1309== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1309== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_002 ==1309== ==1309== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==1309== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==1309== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1309== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1309== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1309== by 0x4010732: call_init (dl-init.c:72) ==1309== by 0x4010732: _dl_init (dl-init.c:119) ==1309== by 0x40151FE: dl_open_worker (dl-open.c:522) ==1309== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1309== by 0x40147C9: _dl_open (dl-open.c:605) ==1309== by 0x544CF95: dlopen_doit (dlopen.c:66) ==1309== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1309== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==1309== by 0x544D734: _dlerror_run (dlerror.c:162) ==1309== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==1309== ==1309== ==1309== HEAP SUMMARY: ==1309== in use at exit: 6,339,234 bytes in 3,908 blocks ==1309== total heap usage: 176,593 allocs, 172,685 frees, 65,064,037 bytes allocated ==1309== ==1309== LEAK SUMMARY: ==1309== definitely lost: 0 bytes in 0 blocks ==1309== indirectly lost: 0 bytes in 0 blocks ==1309== possibly lost: 182,191 bytes in 111 blocks ==1309== still reachable: 6,157,043 bytes in 3,797 blocks ==1309== suppressed: 0 bytes in 0 blocks ==1309== Rerun with --leak-check=full to see details of leaked memory ==1309== ==1309== For counts of detected and suppressed errors, rerun with: -v ==1309== 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.