!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959LowCutoff_Ca__MO_887105884651_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 = 735.624611011 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 = 1006.76692102 Forces: 1 2.04497588e+01 -1.52536397e+01 2.60014354e+00 2 -9.53663965e+00 1.26778859e+01 1.09309796e+01 3 -3.37386424e+00 1.61006272e+01 1.92365748e+01 4 1.58682650e+01 1.42224233e+01 5.78995786e+00 5 2.19209564e+01 4.74185992e+00 -9.21131673e-01 6 -2.98889115e+01 2.74210679e+01 1.06063629e+01 7 -6.37479512e+00 -2.30771454e+01 -1.60852210e+01 8 -3.00166378e+01 -1.65444216e+01 -4.24232724e+00 9 -1.81970201e+01 -1.37343724e+01 2.63414961e+00 10 -8.32656391e+00 3.23514913e-01 -1.47194707e+01 11 -5.98564878e+00 -2.50541292e+01 8.13383341e+00 12 -3.37722653e+00 1.33432050e+00 1.21040158e+01 13 1.93278122e+00 -1.62380319e+01 -2.71190717e+01 14 -1.10832711e+01 4.17987026e-01 -1.15063140e+01 15 2.68893857e+01 2.35637409e+00 -6.22456314e+00 16 1.82292014e+01 1.60783519e+01 9.11127615e+00 17 1.05039138e+01 -2.03977092e+01 -1.29203101e+01 18 1.55467471e+01 1.77094834e+01 -8.07297367e+00 19 1.33769949e+00 3.35716023e-01 -2.57564509e-01 20 1.47875430e+01 3.14152129e+01 -3.62998985e+00 21 -1.31944165e+01 -2.33758045e+00 6.47583871e+00 22 5.44874265e+00 2.42714973e+01 1.83236100e+01 23 -2.49845917e+01 -2.32242717e+01 -1.25493227e+01 24 1.23781345e+01 1.28870565e+01 -1.70423633e+01 25 -4.83290951e+00 -1.51097510e+01 7.29218155e+00 26 -6.53954006e+00 5.86289233e+00 9.06655958e+00 27 1.40998918e+01 -2.56346806e+01 -1.54959978e+01 28 -1.92429578e+01 1.15944887e+01 -4.15723327e+00 29 -1.53942986e+01 -4.31976485e+00 1.63407765e+01 30 3.51331886e+00 6.41767911e+00 5.64135891e-01 31 1.41525557e+01 -1.17618047e+01 1.68974743e+01 32 1.32903977e+01 6.51886373e+00 -1.16401546e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18834== Memcheck, a memory error detector ==18834== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==18834== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==18834== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_002 ==18834== ==18834== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==18834== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==18834== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18834== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18834== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18834== by 0x4010732: call_init (dl-init.c:72) ==18834== by 0x4010732: _dl_init (dl-init.c:119) ==18834== by 0x40151FE: dl_open_worker (dl-open.c:522) ==18834== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18834== by 0x40147C9: _dl_open (dl-open.c:605) ==18834== by 0x544CF95: dlopen_doit (dlopen.c:66) ==18834== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18834== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==18834== by 0x544D734: _dlerror_run (dlerror.c:162) ==18834== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==18834== ==18834== ==18834== HEAP SUMMARY: ==18834== in use at exit: 4,893,006 bytes in 3,908 blocks ==18834== total heap usage: 129,417 allocs, 125,509 frees, 59,645,254 bytes allocated ==18834== ==18834== LEAK SUMMARY: ==18834== definitely lost: 0 bytes in 0 blocks ==18834== indirectly lost: 0 bytes in 0 blocks ==18834== possibly lost: 182,191 bytes in 111 blocks ==18834== still reachable: 4,710,815 bytes in 3,797 blocks ==18834== suppressed: 0 bytes in 0 blocks ==18834== Rerun with --leak-check=full to see details of leaked memory ==18834== ==18834== For counts of detected and suppressed errors, rerun with: -v ==18834== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2506 from 175) ================================================================================ 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.