!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_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 = 6543.20023629 Forces: 1 -6.74872200e+02 -1.94901508e+03 -2.62498549e+03 2 -5.45327447e+00 3.49778578e+02 -3.33965159e+02 3 1.17318511e+03 -1.04095545e+03 3.94787629e+02 4 -6.28071835e+02 2.80597957e+03 2.03634598e+03 5 1.31371187e+01 -3.90875899e+02 -2.53060240e+02 6 1.05381310e+02 6.63931908e+01 -1.93192233e+02 7 -2.97041709e+02 -2.56988702e+03 -2.64334477e+03 8 -8.88037259e+02 -9.23592761e+02 2.02971583e+02 9 -2.86333844e+01 -1.25883996e+02 -1.70639674e+02 10 -5.54288621e+02 2.69628363e+02 -6.85406811e+02 11 -7.91173266e+02 -8.51246874e+02 -2.14600461e+01 12 -2.19422035e+02 6.15720045e+02 -2.96051218e+02 13 -1.36553887e+03 -6.20015342e+02 -2.68206008e+03 14 3.65201292e+02 3.90931689e+02 -1.55826962e+02 15 2.54585723e+03 4.85010319e+02 1.57945253e+03 16 7.91048538e+02 1.71070172e+03 1.10662846e+03 17 -5.08778016e+02 -2.22994961e+02 2.41685396e+02 18 -2.94507772e+00 9.18896730e+03 -8.67582506e+03 19 2.90965954e+02 -9.18524419e+03 8.72127057e+03 20 -2.19191359e+02 1.26647648e+02 1.53162038e+02 21 -7.28782652e+02 -4.76148199e+02 -4.14322166e+01 22 1.37022194e+03 2.63919835e+03 2.04014642e+03 23 1.15563000e+03 -5.90178943e+02 8.43600316e+02 24 -7.77341145e+02 5.83236080e+02 2.84435492e+02 25 -3.74139284e+02 -6.26613912e+02 5.58173544e+02 26 2.62961011e+01 6.59486092e+02 -4.25790701e+02 27 2.37468475e+03 -3.07025048e+03 5.51189344e+02 28 -3.01481374e+03 2.58280409e+03 5.36509088e+00 29 -1.19273189e+03 -1.18390405e+03 -1.66262888e+03 30 5.77648691e+02 7.06448220e+02 -2.11512938e+02 31 1.38692966e+03 -5.27767591e+02 1.10162893e+03 32 9.50679224e+01 1.17364349e+03 1.25633916e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8145.78775234 Forces: 1 3.82370441e+02 -2.79859775e+03 -2.39026659e+03 2 -5.68858935e+01 3.55319615e+02 -2.37144508e+02 3 1.22691849e+03 -7.51572123e+02 4.82920026e+02 4 -1.84817464e+02 2.86809382e+03 2.08042806e+03 5 1.65805246e+02 1.87043905e+01 -2.89773904e+02 6 -1.14104225e+03 1.10580862e+03 2.17348661e+02 7 -5.96249278e+02 -2.53367406e+03 -2.73024332e+03 8 -8.89291587e+02 -9.23200841e+02 2.03801239e+02 9 -2.40975853e+02 -6.12980646e+02 6.05832830e+02 10 -7.40782706e+02 2.01893969e+01 -5.66768098e+02 11 -7.91004268e+02 -8.51863484e+02 -2.09335920e+01 12 -6.54375376e+01 3.97935617e+02 -2.34402378e+02 13 -1.35416923e+03 -6.73962836e+02 -2.56455115e+03 14 1.01361430e+02 4.69151345e+02 -2.31566798e+02 15 2.43717278e+03 4.31886515e+02 1.57896994e+03 16 7.83626592e+02 1.48960699e+03 1.20874753e+03 17 3.30109155e+02 -8.53957420e+02 3.67609226e+02 18 4.04746518e-01 9.19306810e+03 -8.67602288e+03 19 3.02442282e+02 -8.84036560e+03 8.86288690e+03 20 1.10074427e+03 9.21130330e+02 5.44945445e+01 21 -9.20409847e+02 -1.28177365e+02 -1.10571297e-01 22 5.94468000e+02 3.37369359e+03 2.08960471e+03 23 -9.80746314e+01 -1.50312980e+03 2.16030942e+02 24 -7.72450246e+02 5.94014526e+02 1.38762814e+02 25 -3.15209362e+02 -6.29404720e+02 5.66505219e+02 26 5.62536775e+01 3.22080413e+02 -5.85148244e+02 27 2.66752477e+03 -3.10491433e+03 1.41983314e+02 28 -2.94833003e+03 2.91114052e+03 -4.58260047e+02 29 -1.19326611e+03 -1.18778762e+03 -1.66298136e+03 30 6.59558769e+02 3.31483228e+02 -1.85205006e+02 31 1.33727694e+03 -5.65367404e+02 1.03019383e+03 32 1.62358708e+02 1.15564899e+03 9.87258670e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==15778== Memcheck, a memory error detector ==15778== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==15778== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==15778== Command: python runner2.py LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 ==15778== ==15778== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==15778== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==15778== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==15778== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==15778== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==15778== by 0x4010732: call_init (dl-init.c:72) ==15778== by 0x4010732: _dl_init (dl-init.c:119) ==15778== by 0x40151FE: dl_open_worker (dl-open.c:522) ==15778== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==15778== by 0x40147C9: _dl_open (dl-open.c:605) ==15778== by 0x544CF95: dlopen_doit (dlopen.c:66) ==15778== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==15778== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==15778== by 0x544D734: _dlerror_run (dlerror.c:162) ==15778== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==15778== ==15778== ==15778== HEAP SUMMARY: ==15778== in use at exit: 4,631,520 bytes in 3,908 blocks ==15778== total heap usage: 119,427 allocs, 115,519 frees, 58,385,023 bytes allocated ==15778== ==15778== LEAK SUMMARY: ==15778== definitely lost: 0 bytes in 0 blocks ==15778== indirectly lost: 0 bytes in 0 blocks ==15778== possibly lost: 182,191 bytes in 111 blocks ==15778== still reachable: 4,449,329 bytes in 3,797 blocks ==15778== suppressed: 0 bytes in 0 blocks ==15778== Rerun with --leak-check=full to see details of leaked memory ==15778== ==15778== For counts of detected and suppressed errors, rerun with: -v ==15778== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2507 from 172) ================================================================================ 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.