!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_K__MO_749732139672_002 Supported species : K random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 407.374880058 Forces: 1 -7.84727396e+00 -7.59357703e+00 -8.43699404e+00 2 -1.87296321e+00 -2.93640390e+00 -1.39296972e+01 3 -1.57294489e+00 -1.33990473e+01 -3.02691462e+00 4 -1.35786043e+01 -6.00657882e-01 -1.75946628e+00 5 2.00665082e+00 -1.20452991e+01 -9.51913630e+00 6 9.92392462e+00 -2.59603569e+00 -1.10908099e+01 7 1.01015543e+01 -1.31142234e+01 -5.06955914e+00 8 2.15437274e+00 -5.12961683e+00 -3.50767413e+00 9 -9.20582130e+00 2.10911946e+00 -1.26556542e+01 10 -3.95057879e+00 1.25266267e+01 -1.25411318e+01 11 -5.56649301e+00 7.39691982e-01 -2.97462719e+00 12 -1.15647914e+01 1.05795524e+01 -2.38675924e+00 13 3.50089362e+00 5.46431009e-01 -1.69574973e+01 14 9.20864944e+00 8.64726612e+00 -8.00849728e+00 15 1.64031061e+01 2.75974163e+00 -2.01238371e+00 16 2.42853800e+00 1.63686013e+01 -5.32801645e-01 17 -1.15820872e+01 -9.18525369e+00 2.62874720e+00 18 -4.43466162e+00 -2.30241859e+00 3.81673530e+00 19 -2.39173440e+00 -1.15958418e+01 9.96725609e+00 20 -9.30825518e+00 -1.39857458e+00 9.46905512e+00 21 2.15954027e+00 -1.37666414e+01 3.51402375e+00 22 1.58032985e+01 -1.03742738e+00 4.36637637e+00 23 7.87212270e+00 -5.77989204e+00 8.87504287e+00 24 1.73188952e+00 -1.54228529e+00 1.42941322e+01 25 -1.37978344e+01 1.86405098e+00 2.93855058e+00 26 -1.97069958e+00 1.51981598e+01 1.27379886e+00 27 -3.20207082e+00 -1.30272518e+00 1.31409319e+01 28 -1.08152721e+01 8.61522387e+00 7.84600337e+00 29 2.60527958e+00 2.14511358e+00 6.26692623e+00 30 1.09532386e+01 1.11456816e+01 2.97642399e+00 31 1.15309481e+01 1.67756998e+00 1.10623698e+01 32 4.27807929e+00 1.04030907e+01 1.19732304e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 421.451780456 Forces: 1 2.78059571e+00 -1.78774545e+00 1.98883911e-01 2 -1.85056033e+00 1.02190492e+00 1.33792512e+00 3 1.56796787e+00 1.92881952e+00 6.23807631e-03 4 2.95961992e+00 2.94244675e+00 2.81127926e-01 5 7.54876188e-01 8.53138860e-01 -5.58844243e-01 6 -2.28238039e+00 4.18240918e+00 -7.70773864e-01 7 -2.13142282e+00 -3.16117439e+00 -2.23186400e+00 8 -2.92323669e+00 -2.35888443e+00 -1.89764556e-01 9 -2.73243384e+00 -2.13916262e+00 -3.93425940e-01 10 -2.49403795e+00 1.49314814e+00 -1.51217737e+00 11 -2.14679784e+00 -3.00667506e+00 1.18861935e+00 12 1.69322906e-01 -7.63823013e-01 5.09780604e-01 13 7.92606500e-01 -2.99255027e+00 -5.31189695e+00 14 -1.90425040e-01 -2.50826944e-01 -3.28375746e+00 15 4.26356036e+00 -3.97799344e-01 1.10731576e+00 16 1.23359570e+00 3.05338025e+00 3.71683947e+00 17 2.57320659e+00 -1.98206747e+00 1.75231418e+00 18 -4.80681673e-02 2.31750645e+00 2.80989102e-01 19 -5.82142915e-01 1.34576168e+00 5.59310887e-01 20 3.18572751e+00 4.75625094e+00 -2.09415261e+00 21 -7.09075126e-01 -3.12537459e-01 8.61646360e-01 22 -2.20205315e-01 5.50222095e+00 4.50479171e+00 23 -3.61123684e+00 -3.39417738e+00 -1.68077256e+00 24 1.59356553e+00 1.96580854e+00 -2.45571314e+00 25 -1.43802950e+00 -2.94779411e+00 1.35297140e+00 26 1.59149378e-01 1.37622888e-01 -1.96321521e+00 27 7.84727384e-01 -5.30069357e+00 -1.36999885e+00 28 -4.44691145e+00 1.45168245e+00 -4.57130278e-01 29 -6.85396398e-01 -6.04565380e-01 3.57650753e+00 30 -5.72384643e-01 -3.84323440e-01 2.28408627e+00 31 2.25840422e+00 -1.61144447e+00 1.22133254e+00 32 3.98781947e+00 4.44143283e-01 -4.67193167e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19199== Memcheck, a memory error detector ==19199== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==19199== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==19199== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_002 ==19199== ==19199== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==19199== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==19199== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19199== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19199== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19199== by 0x4010732: call_init (dl-init.c:72) ==19199== by 0x4010732: _dl_init (dl-init.c:119) ==19199== by 0x40151FE: dl_open_worker (dl-open.c:522) ==19199== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==19199== by 0x40147C9: _dl_open (dl-open.c:605) ==19199== by 0x544CF95: dlopen_doit (dlopen.c:66) ==19199== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==19199== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==19199== by 0x544D734: _dlerror_run (dlerror.c:162) ==19199== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==19199== ==19199== ==19199== HEAP SUMMARY: ==19199== in use at exit: 5,985,676 bytes in 3,907 blocks ==19199== total heap usage: 165,057 allocs, 161,150 frees, 64,365,083 bytes allocated ==19199== ==19199== LEAK SUMMARY: ==19199== definitely lost: 0 bytes in 0 blocks ==19199== indirectly lost: 0 bytes in 0 blocks ==19199== possibly lost: 182,191 bytes in 111 blocks ==19199== still reachable: 5,803,485 bytes in 3,796 blocks ==19199== suppressed: 0 bytes in 0 blocks ==19199== Rerun with --leak-check=full to see details of leaked memory ==19199== ==19199== For counts of detected and suppressed errors, rerun with: -v ==19199== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2510 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.