!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ba__MO_229241184339_002 Supported species : Ba random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ba (Configuration in file "config-F-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1013.39106875 Forces: 1 -2.19838458e+01 -2.46266800e+01 -3.07752556e+01 2 -9.34413158e+00 -4.72339158e-01 -4.34070570e+01 3 9.09695802e-01 -4.25627911e+01 -2.09577347e+00 4 -3.96226401e+01 1.05593320e+01 -2.24128892e+00 5 5.68756366e+00 -3.73386395e+01 -2.60840476e+01 6 2.73945538e+01 -3.30385366e+00 -3.10048561e+01 7 2.71130518e+01 -3.69718224e+01 -2.10713634e+01 8 5.52364588e+00 -1.92022404e+01 -1.46928959e+00 9 -2.85269997e+01 -1.07517831e+01 -4.51758061e+01 10 -3.87590818e+00 4.22045533e+01 -4.18680192e+01 11 -2.15783279e+01 -4.71334796e+00 -8.37772385e+00 12 -3.99833504e+01 3.52494594e+01 7.54894504e+00 13 1.28829353e+01 -7.21723189e+00 -5.83133268e+01 14 2.78203644e+01 2.39157412e+01 -2.29092557e+01 15 5.39412567e+01 -1.76223340e+00 -5.35178631e+00 16 1.26156984e+01 5.46313908e+01 1.48559532e+00 17 -3.43524189e+01 -2.64457655e+01 2.97098344e+00 18 -7.24103848e+00 -7.75567087e+00 1.84698505e+01 19 6.97478861e+00 -3.05151859e+01 2.52163675e+01 20 -2.62186891e+01 3.16043510e+00 2.76513986e+01 21 -1.09748140e+01 -4.06068356e+01 1.56453679e+01 22 4.59241942e+01 1.18748145e+01 1.39102533e+01 23 2.23353363e+01 -1.39086527e+01 2.98807291e+01 24 7.62987169e-01 -2.98279624e+00 3.28700112e+01 25 -4.57575395e+01 1.47662878e+00 1.00462236e+00 26 -9.92907682e+00 5.10465729e+01 4.62224490e+00 27 3.34674869e+00 -1.94612485e+01 3.80519425e+01 28 -3.76392348e+01 3.82272775e+01 2.32085554e+01 29 5.86918691e+00 -3.38060351e+00 1.70606038e+01 30 3.70798674e+01 3.69494488e+01 3.59379885e+00 31 3.55679904e+01 -5.53042191e+00 3.58142957e+01 32 5.27814982e+00 3.02144890e+01 4.11392841e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ba (Configuration in file "config-T-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1363.37851278 Forces: 1 1.71631896e+01 -5.68265996e+00 -4.23188216e-01 2 -1.09604134e+01 8.19296217e+00 1.82103118e+00 3 6.24215363e+00 6.83330237e+00 6.82040001e+00 4 1.26357217e+01 2.48624856e+01 -2.84891326e-02 5 5.78417096e+00 4.26350984e+00 -5.03608770e+00 6 -1.89575403e+01 2.76820763e+01 3.77890061e+00 7 -1.17501528e+01 -1.06715260e+01 -1.24568678e+01 8 -9.97915972e-01 -1.31157591e+01 5.45841994e+00 9 -1.42237662e+01 -3.42907667e+01 1.05087346e+01 10 -6.83067539e-01 8.38823627e+00 -1.04895185e+01 11 -1.40189587e+01 -1.33321008e+01 8.07173927e-01 12 -2.90893229e+00 5.60591810e-01 2.26729071e+01 13 6.91033866e+00 -1.63527026e+01 -2.59490728e+01 14 -1.44040085e+01 -1.39709095e+00 -9.47884967e+00 15 2.16429561e+01 -8.59275053e+00 1.62513368e+00 16 1.08502935e+01 1.61228693e+01 1.33861828e+01 17 1.23810329e+01 -8.05443514e+00 -3.12244584e+00 18 4.31625849e+00 2.40368020e-01 1.43747047e+01 19 1.68950883e+01 9.66490875e+00 -2.25855438e+00 20 1.22988024e+01 2.92958287e+01 -4.68995596e+00 21 -2.74253233e+01 -2.89724090e-01 1.11987309e+01 22 -3.75388854e+00 3.22482659e+01 1.45653506e+01 23 -1.83656659e+01 -1.23099113e+01 -7.89712008e+00 24 5.48555762e+00 7.89070826e+00 -1.94962150e+01 25 -8.86831024e+00 -1.40640852e+01 -2.97272164e+00 26 3.96951219e-01 1.07515550e+01 -7.55735005e-01 27 2.06297412e+01 -3.59743228e+01 -1.21475195e+01 28 -2.07947866e+01 1.64961005e+01 -1.21247591e+01 29 -8.80868256e-01 -1.59955765e+01 1.20079480e+01 30 2.87775464e+00 -1.03747880e+00 -5.37614765e-01 31 6.14189310e+00 -1.86042727e+01 9.33719202e+00 32 6.34169447e+00 6.27139420e+00 1.50190515e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25815== Memcheck, a memory error detector ==25815== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==25815== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==25815== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_002 ==25815== ==25815== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==25815== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==25815== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25815== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25815== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==25815== by 0x4010732: call_init (dl-init.c:72) ==25815== by 0x4010732: _dl_init (dl-init.c:119) ==25815== by 0x40151FE: dl_open_worker (dl-open.c:522) ==25815== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==25815== by 0x40147C9: _dl_open (dl-open.c:605) ==25815== by 0x544CF95: dlopen_doit (dlopen.c:66) ==25815== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==25815== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==25815== by 0x544D734: _dlerror_run (dlerror.c:162) ==25815== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==25815== ==25815== ==25815== HEAP SUMMARY: ==25815== in use at exit: 5,990,106 bytes in 3,907 blocks ==25815== total heap usage: 165,761 allocs, 161,854 frees, 64,390,681 bytes allocated ==25815== ==25815== LEAK SUMMARY: ==25815== definitely lost: 0 bytes in 0 blocks ==25815== indirectly lost: 0 bytes in 0 blocks ==25815== possibly lost: 182,191 bytes in 111 blocks ==25815== still reachable: 5,807,915 bytes in 3,796 blocks ==25815== suppressed: 0 bytes in 0 blocks ==25815== Rerun with --leak-check=full to see details of leaked memory ==25815== ==25815== For counts of detected and suppressed errors, rerun with: -v ==25815== 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.