!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cs__MO_999639780744_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 = 530.394325771 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 = 577.227022202 Forces: 1 2.04042304e+00 -7.75801305e-01 3.91886599e-01 2 -9.82539270e-01 4.57013613e-01 1.56283818e+00 3 7.85945086e-01 2.26428885e+00 1.76788007e-01 4 2.70184190e+00 2.03754698e+00 -5.75989642e-02 5 3.49483625e-01 6.66635128e-01 -8.50055905e-01 6 -1.97554790e+00 3.19532499e+00 -4.35767446e-01 7 -1.08647273e+00 -1.81819297e+00 -1.42162919e+00 8 -2.61710790e+00 -1.93302776e+00 1.68088714e-01 9 -2.34360557e+00 -2.79117480e+00 4.27530533e-01 10 -7.08010838e-01 1.61722536e+00 -1.53763057e+00 11 -1.85499537e+00 -3.57049821e+00 5.67551974e-01 12 -8.73442046e-02 1.28041156e-01 9.84686051e-01 13 6.15199539e-01 -2.40800184e+00 -4.20252525e+00 14 -7.29782506e-01 1.71268718e-01 -2.52015102e+00 15 3.37421418e+00 -1.16685755e+00 1.88945757e-01 16 6.28807148e-01 2.93325152e+00 1.24989208e+00 17 1.28013244e+00 -1.06324137e+00 -4.20076894e-01 18 1.05374994e+00 1.36573082e+00 -5.92223096e-01 19 1.63056819e+00 9.04125008e-01 6.25070127e-01 20 1.14763170e+00 3.65638795e+00 -7.07136999e-01 21 -1.86703409e+00 5.11104024e-01 1.68979511e+00 22 -2.77462946e-01 3.69450229e+00 2.67578773e+00 23 -3.06611700e+00 -2.06535585e+00 -6.83236529e-01 24 1.49714430e+00 6.93950719e-01 -2.04110441e+00 25 -1.03202744e+00 -2.22546695e+00 7.33734819e-01 26 -3.51897544e-01 8.21138984e-01 -9.80988969e-02 27 9.23767971e-01 -2.82556269e+00 -1.29974423e+00 28 -2.52445056e+00 4.65759717e-01 -6.62677755e-01 29 -3.04031427e-01 -2.40784525e+00 2.82303499e+00 30 2.74367564e-01 2.28946266e-02 1.69733921e+00 31 1.32945355e+00 -1.63173090e+00 1.36394938e+00 32 2.17569714e+00 1.07656700e+00 2.02737903e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27451== Memcheck, a memory error detector ==27451== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==27451== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==27451== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cs__MO_999639780744_002 ==27451== ==27451== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==27451== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==27451== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27451== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27451== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==27451== by 0x4010732: call_init (dl-init.c:72) ==27451== by 0x4010732: _dl_init (dl-init.c:119) ==27451== by 0x40151FE: dl_open_worker (dl-open.c:522) ==27451== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==27451== by 0x40147C9: _dl_open (dl-open.c:605) ==27451== by 0x544CF95: dlopen_doit (dlopen.c:66) ==27451== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==27451== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==27451== by 0x544D734: _dlerror_run (dlerror.c:162) ==27451== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==27451== ==27451== ==27451== HEAP SUMMARY: ==27451== in use at exit: 9,656,962 bytes in 3,908 blocks ==27451== total heap usage: 281,449 allocs, 277,541 frees, 80,049,437 bytes allocated ==27451== ==27451== LEAK SUMMARY: ==27451== definitely lost: 0 bytes in 0 blocks ==27451== indirectly lost: 0 bytes in 0 blocks ==27451== possibly lost: 182,191 bytes in 111 blocks ==27451== still reachable: 9,474,771 bytes in 3,797 blocks ==27451== suppressed: 0 bytes in 0 blocks ==27451== Rerun with --leak-check=full to see details of leaked memory ==27451== ==27451== For counts of detected and suppressed errors, rerun with: -v ==27451== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2504 from 174) ================================================================================ 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.