!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ca__MO_562200212426_002 Supported species : Ca random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ca (Configuration in file "config-F-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 734.900113975 Forces: 1 -2.31882844e+01 -2.27176660e+01 -2.51116755e+01 2 -5.87671738e-01 7.25080402e+00 -3.41813568e+01 3 -4.01639021e+00 -3.19841507e+01 1.08270352e+01 4 -3.25444866e+01 4.80595406e+00 7.50821766e+00 5 1.55159684e+01 -3.15900357e+01 -2.21903578e+01 6 2.00584759e+01 -1.03163727e+00 -2.70769912e+01 7 2.28041326e+01 -4.21892506e+01 -2.29612383e+01 8 -2.35022696e+01 -1.95804790e+01 -7.02049146e+00 9 -2.39542251e+01 -1.09037409e-01 -3.78111120e+01 10 -6.50723936e+00 3.70440507e+01 -4.15355292e+01 11 -9.52245012e+00 -1.97500151e+01 8.47144637e-01 12 -3.41640369e+01 3.09521636e+01 -2.81857481e+00 13 3.87631131e+00 -9.61357885e+00 -5.53985976e+01 14 2.33356378e+01 2.25169724e+01 -1.75829548e+01 15 5.62835264e+01 1.98969144e+00 -1.17291279e+01 16 1.60423182e+01 4.85577383e+01 2.43088660e+00 17 -3.26347204e+01 -3.08856946e+01 -5.07183559e+00 18 4.54872773e+00 1.11673973e+01 -3.90561330e+00 19 5.99576367e-01 -3.14707856e+01 2.49361849e+01 20 -2.25909178e+01 9.56563235e+00 2.98135839e+01 21 -7.84333032e+00 -3.63451116e+01 8.04965590e+00 22 4.97425174e+01 8.72740883e+00 1.96377475e+01 23 1.96050115e+01 -1.27973361e+01 2.39420985e+01 24 1.24668442e+00 3.30914328e+00 2.98282180e+01 25 -3.62498172e+01 -5.67291761e+00 9.65825393e+00 26 -9.40422278e+00 4.09979153e+01 1.32050135e+01 27 1.94890479e+00 -2.08623820e+01 2.77400051e+01 28 -3.31594333e+01 2.84650613e+01 1.71882764e+01 29 -1.01208958e+01 7.23267374e-01 1.84439083e+01 30 3.19276237e+01 3.51903609e+01 1.60012696e+00 31 3.49923350e+01 -5.29570983e+00 3.75693971e+01 32 7.46264024e+00 3.06322267e+01 3.11697021e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ca (Configuration in file "config-T-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 980.974085781 Forces: 1 2.04502273e+01 -1.52534569e+01 2.59942955e+00 2 -9.53182413e+00 1.26822977e+01 1.09295976e+01 3 -3.37025573e+00 1.60994156e+01 1.92394917e+01 4 1.58683975e+01 1.42210932e+01 5.79709810e+00 5 2.19250731e+01 4.73511979e+00 -9.21216275e-01 6 -2.98854648e+01 2.74307325e+01 1.06074629e+01 7 -6.37610208e+00 -2.30777419e+01 -1.60887092e+01 8 -3.00159690e+01 -1.65450623e+01 -4.24642517e+00 9 -1.81953549e+01 -1.37367669e+01 2.64039832e+00 10 -8.32935519e+00 3.29763361e-01 -1.47219237e+01 11 -5.98908867e+00 -2.50575506e+01 8.14129128e+00 12 -3.37610356e+00 1.33684711e+00 1.21107816e+01 13 1.93432551e+00 -1.62443861e+01 -2.71237237e+01 14 -1.10799599e+01 4.16890390e-01 -1.15136761e+01 15 2.68858982e+01 2.35925251e+00 -6.21918554e+00 16 1.82277316e+01 1.60859953e+01 9.11203207e+00 17 1.05040506e+01 -2.03980539e+01 -1.29230462e+01 18 1.55562037e+01 1.77166113e+01 -8.07001963e+00 19 1.33379776e+00 3.40413348e-01 -2.62964649e-01 20 1.47869312e+01 3.14234515e+01 -3.62872665e+00 21 -1.31966629e+01 -2.33725643e+00 6.47564691e+00 22 5.44517017e+00 2.42808361e+01 1.83238424e+01 23 -2.49860568e+01 -2.32251933e+01 -1.25521565e+01 24 1.23802492e+01 1.28883401e+01 -1.70450677e+01 25 -4.82983288e+00 -1.51125988e+01 7.29615866e+00 26 -6.53762562e+00 5.86336818e+00 9.06625281e+00 27 1.40972265e+01 -2.56506420e+01 -1.54991663e+01 28 -1.92499356e+01 1.15931628e+01 -4.16694470e+00 29 -1.53967240e+01 -4.32995543e+00 1.63433458e+01 30 3.50679696e+00 6.41367337e+00 5.67320820e-01 31 1.41567818e+01 -1.17672982e+01 1.69008086e+01 32 1.32874547e+01 6.51869854e+00 -1.16800704e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25893== Memcheck, a memory error detector ==25893== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==25893== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==25893== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_002 ==25893== ==25893== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==25893== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==25893== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25893== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25893== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25893== by 0x4010732: call_init (dl-init.c:72) ==25893== by 0x4010732: _dl_init (dl-init.c:119) ==25893== by 0x40151FE: dl_open_worker (dl-open.c:522) ==25893== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==25893== by 0x40147C9: _dl_open (dl-open.c:605) ==25893== by 0x544CF95: dlopen_doit (dlopen.c:66) ==25893== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==25893== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==25893== by 0x544D734: _dlerror_run (dlerror.c:162) ==25893== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==25893== ==25893== ==25893== HEAP SUMMARY: ==25893== in use at exit: 5,363,754 bytes in 3,908 blocks ==25893== total heap usage: 146,057 allocs, 142,149 frees, 61,597,882 bytes allocated ==25893== ==25893== LEAK SUMMARY: ==25893== definitely lost: 0 bytes in 0 blocks ==25893== indirectly lost: 0 bytes in 0 blocks ==25893== possibly lost: 182,191 bytes in 111 blocks ==25893== still reachable: 5,181,563 bytes in 3,797 blocks ==25893== suppressed: 0 bytes in 0 blocks ==25893== Rerun with --leak-check=full to see details of leaked memory ==25893== ==25893== For counts of detected and suppressed errors, rerun with: -v ==25893== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2504 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.