!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cs__MO_256406354561_002 Supported species : Cs random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cs (Configuration in file "config-F-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 530.594536051 Forces: 1 -8.85657384e+00 -8.15041272e+00 -8.92611909e+00 2 -2.73295582e+00 -3.57713287e+00 -1.52853790e+01 3 -3.18796446e+00 -1.47163773e+01 -3.20557663e+00 4 -1.47897268e+01 -1.78114778e+00 -3.29681447e+00 5 2.33382715e+00 -1.29331079e+01 -1.06249432e+01 6 1.08260513e+01 -3.41004773e+00 -1.21497007e+01 7 1.13106515e+01 -1.34619973e+01 -4.58055423e+00 8 3.23131787e+00 -5.47537571e+00 -3.86923093e+00 9 -1.03347612e+01 2.11684222e+00 -1.36956687e+01 10 -2.89430798e+00 1.36942150e+01 -1.30891268e+01 11 -6.39082911e+00 1.21295516e+00 -4.73912376e+00 12 -1.30540316e+01 1.17269138e+01 -2.67092790e+00 13 4.30652159e+00 2.33309441e+00 -1.73365578e+01 14 9.99889021e+00 9.56222044e+00 -9.00601824e+00 15 1.69672638e+01 3.02438323e+00 -3.77417632e+00 16 2.68833051e+00 1.75528005e+01 -2.49672179e+00 17 -1.25185868e+01 -1.03419364e+01 2.07726842e+00 18 -4.25460847e+00 -4.49111689e+00 3.57169542e+00 19 -1.85869858e+00 -1.26833165e+01 1.07053886e+01 20 -1.13743278e+01 -1.92231058e+00 1.10471813e+01 21 2.74244749e+00 -1.49590247e+01 4.80944374e+00 22 1.66625267e+01 -2.46244571e+00 4.13307202e+00 23 8.78638816e+00 -6.81850542e+00 9.65933222e+00 24 2.78625908e+00 -3.53557441e+00 1.54313267e+01 25 -1.52106078e+01 3.45923932e+00 3.02195958e+00 26 -3.87036270e+00 1.65921190e+01 4.11209561e+00 27 -4.45325419e+00 1.20008618e+00 1.46700483e+01 28 -1.01195949e+01 9.29620844e+00 9.04961311e+00 29 4.00001511e+00 2.67085009e+00 6.33789527e+00 30 1.31974493e+01 1.24076764e+01 3.57088075e+00 31 1.26122117e+01 2.36624879e+00 1.25723883e+01 32 3.45104056e+00 1.15039769e+01 1.39770503e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cs (Configuration in file "config-T-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 620.95005471 Forces: 1 2.03932839e+00 -7.74323406e-01 3.91943190e-01 2 -9.83680590e-01 4.58263198e-01 1.56187693e+00 3 7.85993168e-01 2.26454769e+00 1.76518397e-01 4 2.70116521e+00 2.03702256e+00 -5.75885718e-02 5 3.49983538e-01 6.67933708e-01 -8.49670066e-01 6 -1.97565545e+00 3.19477466e+00 -4.35899754e-01 7 -1.08486931e+00 -1.81840974e+00 -1.42172447e+00 8 -2.61697129e+00 -1.93383975e+00 1.68839416e-01 9 -2.34381672e+00 -2.79174104e+00 4.26931031e-01 10 -7.08368723e-01 1.61595296e+00 -1.53797510e+00 11 -1.85339437e+00 -3.56971488e+00 5.65233299e-01 12 -8.64755742e-02 1.27834757e-01 9.83155499e-01 13 6.13453726e-01 -2.40829407e+00 -4.20139281e+00 14 -7.29563493e-01 1.71498820e-01 -2.51963946e+00 15 3.37390412e+00 -1.16615890e+00 1.87950982e-01 16 6.28789826e-01 2.93245110e+00 1.25116705e+00 17 1.28026369e+00 -1.06108927e+00 -4.18960250e-01 18 1.05222414e+00 1.36642545e+00 -5.90919244e-01 19 1.62904910e+00 9.04714897e-01 6.25151411e-01 20 1.14878530e+00 3.65540518e+00 -7.07628495e-01 21 -1.86565970e+00 5.11438752e-01 1.69105749e+00 22 -2.77128472e-01 3.69464182e+00 2.67668597e+00 23 -3.06659205e+00 -2.06472863e+00 -6.83887732e-01 24 1.49714701e+00 6.92250823e-01 -2.04063574e+00 25 -1.03163685e+00 -2.22616627e+00 7.34559299e-01 26 -3.52231584e-01 8.18652612e-01 -9.72209718e-02 27 9.24181124e-01 -2.82538166e+00 -1.29920967e+00 28 -2.52257478e+00 4.65927159e-01 -6.62285380e-01 29 -3.03570017e-01 -2.40692672e+00 2.82168469e+00 30 2.74621759e-01 2.18859884e-02 1.69627930e+00 31 1.32957696e+00 -1.63090292e+00 1.36440653e+00 32 2.17372192e+00 1.07605512e+00 2.01197242e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18942== Memcheck, a memory error detector ==18942== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==18942== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==18942== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cs__MO_256406354561_002 ==18942== ==18942== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==18942== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==18942== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18942== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18942== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==18942== by 0x4010732: call_init (dl-init.c:72) ==18942== by 0x4010732: _dl_init (dl-init.c:119) ==18942== by 0x40151FE: dl_open_worker (dl-open.c:522) ==18942== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18942== by 0x40147C9: _dl_open (dl-open.c:605) ==18942== by 0x544CF95: dlopen_doit (dlopen.c:66) ==18942== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==18942== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==18942== by 0x544D734: _dlerror_run (dlerror.c:162) ==18942== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==18942== ==18942== ==18942== HEAP SUMMARY: ==18942== in use at exit: 7,121,314 bytes in 3,907 blocks ==18942== total heap usage: 204,381 allocs, 200,474 frees, 70,219,037 bytes allocated ==18942== ==18942== LEAK SUMMARY: ==18942== definitely lost: 0 bytes in 0 blocks ==18942== indirectly lost: 0 bytes in 0 blocks ==18942== possibly lost: 182,191 bytes in 111 blocks ==18942== still reachable: 6,939,123 bytes in 3,796 blocks ==18942== suppressed: 0 bytes in 0 blocks ==18942== Rerun with --leak-check=full to see details of leaked memory ==18942== ==18942== For counts of detected and suppressed errors, rerun with: -v ==18942== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2511 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.