!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cr__MO_245813471114_002 Supported species : Cr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 145.851627256 Forces: 1 -6.51744864e+00 -1.34469965e+01 -1.44986412e+01 2 -1.59302951e+01 2.50089788e+01 -1.64928888e+01 3 5.77977910e+00 -7.46695006e+00 3.53776434e+00 4 -6.55876343e+00 1.14043671e+01 1.06550019e+01 5 2.02980114e+01 -3.28490701e+01 -3.21473756e+00 6 6.94239005e+00 3.20818019e+00 -1.15604041e+01 7 7.26144428e+00 -4.38728471e+01 -4.02268701e+01 8 -2.20990388e+01 -1.95120067e+01 8.08848232e+00 9 -1.99109408e+01 -1.15133693e+01 -2.89354742e+01 10 -6.71426142e+00 3.28952171e+01 -3.17627145e+01 11 -9.55090484e+00 -2.66192847e+01 2.76090588e+01 12 -1.37669580e+01 1.78969811e+01 9.14269578e+00 13 -8.06172402e+00 -1.51846234e+01 -6.73873280e+01 14 1.18330513e+01 1.55053097e+01 -1.09162934e+01 15 5.48997892e+01 -1.68588219e+01 1.28432191e+01 16 4.51422613e+00 4.39279392e+01 2.27518345e+01 17 -2.16980334e+01 -1.09422006e+01 -8.89146508e+00 18 5.14310937e+00 2.57998326e+01 -2.85615573e+01 19 6.65887378e+00 -3.30041838e+01 1.99973926e+01 20 -1.42899915e+01 1.26872880e+01 1.55443964e+01 21 -1.98250321e+01 -1.43904660e+01 8.27392848e+00 22 2.67359050e+01 3.74274569e+01 3.28999522e+01 23 6.67982609e+00 -2.48547428e+00 9.58713806e+00 24 1.32130882e+01 9.11565697e+00 1.62226113e+01 25 -1.53567624e+01 -1.45308383e+01 -7.10940535e+00 26 -8.24738332e+00 2.88816472e+01 -1.70022256e+01 27 2.27250940e+01 -5.07095500e+01 2.12666725e+01 28 -4.22328982e+01 3.80832784e+01 1.03121850e+01 29 -1.36110122e+01 -2.25121732e+01 7.25927848e+00 30 1.46593118e+01 2.43572444e+01 1.30042071e+01 31 2.32440173e+01 -1.20635917e+01 1.49968411e+01 32 1.37835312e+01 2.17630701e+01 2.25673455e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 167.194159754 Forces: 1 3.10892021e+01 -2.63974353e+01 7.85550764e+00 2 -5.43518849e+01 2.64593464e+01 4.05444846e+01 3 3.95655875e+00 1.19956039e+01 5.53446708e+00 4 2.31049740e+01 1.98321307e+01 -1.04071759e-01 5 3.48700624e+01 -9.95970894e+00 5.03042977e+00 6 -3.65003940e+01 3.65805407e+01 8.21640286e+00 7 -8.19713839e+00 -4.01756458e+01 -4.22253094e+01 8 -2.13430963e+01 -2.05133015e+01 6.97424688e+00 9 -3.57443392e+01 -3.24211949e+01 2.03125534e+01 10 -2.17897933e+01 8.82908100e+00 -1.70961886e+01 11 -1.08822475e+01 -2.55026537e+01 2.65606346e+01 12 1.41779654e+01 5.46948953e+00 1.35997522e+01 13 -5.85007018e+00 -1.76723936e+01 -5.79168716e+01 14 -1.61171160e+01 9.35135774e+00 -1.81103767e+01 15 4.61447366e+01 -1.59544839e+01 1.21084768e+01 16 8.19933743e+00 3.40644689e+01 2.33124572e+01 17 1.63880866e+01 -2.54562858e+01 -8.49219366e+00 18 4.04534502e+00 2.42747166e+01 -2.77757780e+01 19 5.54289432e+00 -1.19449445e+01 1.72091130e+01 20 1.31094067e+01 3.61218187e+01 -6.21983279e+00 21 -1.87480403e+01 -3.60498660e+00 1.05791192e+01 22 -8.81118586e+00 5.58559603e+01 4.03233434e+01 23 -2.54397929e+01 -3.18743504e+01 -1.32563348e+01 24 5.33718994e+01 1.50303025e+01 -4.29624919e+01 25 -5.86573898e+00 -1.75959998e+01 -5.42073600e+00 26 -6.73539878e+00 8.96040991e+00 -2.03090279e+01 27 4.17338834e+01 -5.10370093e+01 -1.51785195e+01 28 -4.43789015e+01 4.18428605e+01 -1.11277925e+01 29 -1.23540692e+01 -2.11478648e+01 8.42630989e+00 30 -2.16845648e+00 1.22867216e+01 2.10300709e+01 31 1.89746712e+01 -1.33489860e+01 1.19779043e+01 32 2.05686403e+01 1.76524358e+01 6.60025151e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27319== Memcheck, a memory error detector ==27319== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==27319== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==27319== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_002 ==27319== ==27319== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==27319== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==27319== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27319== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27319== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27319== by 0x4010732: call_init (dl-init.c:72) ==27319== by 0x4010732: _dl_init (dl-init.c:119) ==27319== by 0x40151FE: dl_open_worker (dl-open.c:522) ==27319== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==27319== by 0x40147C9: _dl_open (dl-open.c:605) ==27319== by 0x544CF95: dlopen_doit (dlopen.c:66) ==27319== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==27319== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==27319== by 0x544D734: _dlerror_run (dlerror.c:162) ==27319== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==27319== ==27319== ==27319== HEAP SUMMARY: ==27319== in use at exit: 4,587,682 bytes in 3,908 blocks ==27319== total heap usage: 119,014 allocs, 115,106 frees, 58,356,949 bytes allocated ==27319== ==27319== LEAK SUMMARY: ==27319== definitely lost: 0 bytes in 0 blocks ==27319== indirectly lost: 0 bytes in 0 blocks ==27319== possibly lost: 182,191 bytes in 111 blocks ==27319== still reachable: 4,405,491 bytes in 3,797 blocks ==27319== suppressed: 0 bytes in 0 blocks ==27319== Rerun with --leak-check=full to see details of leaked memory ==27319== ==27319== For counts of detected and suppressed errors, rerun with: -v ==27319== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2503 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.