!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Sr__MO_964297938209_002 Supported species : Sr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1006.73079981 Forces: 1 -2.28659849e+01 -2.99088274e+01 -3.46765507e+01 2 -3.88621887e+00 1.49078307e+00 -4.03708772e+01 3 1.26557501e+00 -4.61738458e+01 -1.03497824e+01 4 -3.83450677e+01 1.50905522e+01 6.94153263e+00 5 5.33821573e+00 -3.99466463e+01 -2.73788351e+01 6 2.89709603e+01 -7.94406808e-01 -3.50274650e+01 7 3.18133187e+01 -4.73840540e+01 -2.79893784e+01 8 -1.08093097e+01 -1.83831325e+01 -1.16663112e+01 9 -2.59205053e+01 -8.70481868e-01 -3.75305872e+01 10 -1.12185592e+01 4.13652145e+01 -5.18908926e+01 11 -1.83407465e+01 -2.59636319e+01 -8.30689347e+00 12 -4.16666700e+01 3.34454381e+01 -5.90667557e+00 13 1.06857781e+01 -7.27933863e+00 -6.19197334e+01 14 2.57192447e+01 2.44611365e+01 -2.18397385e+01 15 6.25775370e+01 6.79287707e+00 -1.76039002e+01 16 2.26570689e+01 5.88525205e+01 -2.34367672e+00 17 -4.08148970e+01 -2.67870416e+01 4.92623726e+00 18 -2.32069004e+00 8.87684842e+00 9.86924591e+00 19 3.15764907e+00 -3.77376865e+01 3.38793668e+01 20 -2.72660832e+01 7.97092307e+00 2.68436608e+01 21 -1.15918899e+01 -4.92569506e+01 1.83662255e+01 22 5.76933841e+01 1.46271434e+01 1.95411462e+01 23 2.54063334e+01 -1.47693823e+01 3.40658771e+01 24 1.85015081e+00 -5.52321341e-01 3.84035836e+01 25 -5.40048529e+01 -5.87082253e+00 1.33368948e+01 26 -1.17975368e+01 5.64196533e+01 2.26216409e+01 27 -1.52844084e+00 -2.12102055e+01 3.57289310e+01 28 -3.84169842e+01 3.24258634e+01 2.18663979e+01 29 -4.03442446e+00 -4.94657088e+00 2.25384608e+01 30 3.91363174e+01 4.47448515e+01 1.12258693e+00 31 4.21318342e+01 -5.82096390e+00 4.52463496e+01 32 6.42549406e+00 3.70925052e+01 3.95031599e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1405.15944684 Forces: 1 2.37573908e+01 -1.59190458e+01 -2.45602847e+00 2 -1.04900085e+01 9.00129953e+00 1.14928910e+01 3 1.87999128e+00 1.29901462e+01 -4.01661871e+00 4 2.19865879e+01 2.97749203e+01 5.54446728e+00 5 8.89155377e+00 1.30127997e+00 -4.13073754e+00 6 -2.65955114e+01 3.28565174e+01 4.96622748e+00 7 -1.22280296e+01 -2.31788754e+01 -2.01149293e+01 8 -2.06874126e+01 -1.27756830e+01 -5.07717812e+00 9 -1.57584774e+01 -1.48411079e+01 8.37818000e+00 10 -1.13174804e+01 5.81529767e+00 -1.72144883e+01 11 -1.17974699e+01 -3.36260539e+01 -3.64004559e+00 12 -1.40874296e+00 -4.94817173e+00 9.61634732e+00 13 8.47876938e+00 -1.78554045e+01 -2.55793005e+01 14 -1.47548101e+01 -4.77254767e+00 -1.20490290e+01 15 2.90081222e+01 1.54851805e+00 -1.10297891e+01 16 2.54543675e+01 1.67540822e+01 5.72314205e+00 17 1.35961330e+01 -1.20922258e+01 1.15413785e+00 18 4.14215129e+00 2.33168410e+01 4.83203792e+00 19 1.06492434e+01 1.24439144e+00 5.49285171e+00 20 1.61187272e+01 3.29344758e+01 -1.28365884e+01 21 -2.81178084e+01 -7.26852606e+00 1.57549492e+01 22 4.63135289e+00 3.84250718e+01 2.29613645e+01 23 -1.99365686e+01 -2.10514660e+01 -1.09082032e+01 24 1.10630598e+01 1.11738449e+01 -1.83727105e+01 25 -1.38237333e+01 -2.05172158e+01 1.04205121e+01 26 -2.01857324e+00 8.86372761e+00 2.13045460e+01 27 1.23770287e+01 -2.83314311e+01 -1.41208354e+01 28 -2.02922492e+01 8.15467178e+00 -3.00708687e+00 29 -1.21987455e+01 -1.27776714e+01 1.88930290e+01 30 4.68097363e+00 2.24774167e+00 -2.22751145e-01 31 1.47242171e+01 -1.77991172e+01 1.96456557e+01 32 9.98595123e+00 1.13517159e+01 -1.40401884e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1719== Memcheck, a memory error detector ==1719== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1719== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1719== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_002 ==1719== ==1719== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==1719== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==1719== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1719== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1719== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==1719== by 0x4010732: call_init (dl-init.c:72) ==1719== by 0x4010732: _dl_init (dl-init.c:119) ==1719== by 0x40151FE: dl_open_worker (dl-open.c:522) ==1719== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1719== by 0x40147C9: _dl_open (dl-open.c:605) ==1719== by 0x544CF95: dlopen_doit (dlopen.c:66) ==1719== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==1719== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==1719== by 0x544D734: _dlerror_run (dlerror.c:162) ==1719== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==1719== ==1719== ==1719== HEAP SUMMARY: ==1719== in use at exit: 5,643,066 bytes in 3,907 blocks ==1719== total heap usage: 154,960 allocs, 151,053 frees, 62,671,053 bytes allocated ==1719== ==1719== LEAK SUMMARY: ==1719== definitely lost: 0 bytes in 0 blocks ==1719== indirectly lost: 0 bytes in 0 blocks ==1719== possibly lost: 182,191 bytes in 111 blocks ==1719== still reachable: 5,460,875 bytes in 3,796 blocks ==1719== suppressed: 0 bytes in 0 blocks ==1719== Rerun with --leak-check=full to see details of leaked memory ==1719== ==1719== For counts of detected and suppressed errors, rerun with: -v ==1719== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2509 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.