!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959HighCutoff_Ba__MO_676977998912_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 = 1013.32785966 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 = 1355.85484428 Forces: 1 1.71625295e+01 -5.68213274e+00 -4.23588213e-01 2 -1.09598570e+01 8.19327708e+00 1.82039009e+00 3 6.24215358e+00 6.83274777e+00 6.82160158e+00 4 1.26354322e+01 2.48625570e+01 -2.87545279e-02 5 5.78365898e+00 4.26271211e+00 -5.03635477e+00 6 -1.89571908e+01 2.76817659e+01 3.77848763e+00 7 -1.17499963e+01 -1.06710818e+01 -1.24561891e+01 8 -9.98051022e-01 -1.31144297e+01 5.45828974e+00 9 -1.42246314e+01 -3.42907211e+01 1.05083922e+01 10 -6.82274961e-01 8.38869540e+00 -1.04887550e+01 11 -1.40184495e+01 -1.33329586e+01 8.07582891e-01 12 -2.90886113e+00 5.61019229e-01 2.26717634e+01 13 6.91047425e+00 -1.63526356e+01 -2.59488713e+01 14 -1.44041094e+01 -1.39660919e+00 -9.47770597e+00 15 2.16421506e+01 -8.59374700e+00 1.62581825e+00 16 1.08499128e+01 1.61227394e+01 1.33852843e+01 17 1.23805015e+01 -8.05434535e+00 -3.12202194e+00 18 4.31650006e+00 2.40855009e-01 1.43739536e+01 19 1.68951013e+01 9.66463966e+00 -2.25908507e+00 20 1.22989593e+01 2.92955884e+01 -4.68945950e+00 21 -2.74248096e+01 -2.90211899e-01 1.11985534e+01 22 -3.75450761e+00 3.22478121e+01 1.45653911e+01 23 -1.83652466e+01 -1.23089737e+01 -7.89719968e+00 24 5.48499603e+00 7.89178434e+00 -1.94955920e+01 25 -8.86785849e+00 -1.40641333e+01 -2.97308585e+00 26 3.96999391e-01 1.07514489e+01 -7.55195582e-01 27 2.06293288e+01 -3.59748241e+01 -1.21477932e+01 28 -2.07940662e+01 1.64959548e+01 -1.21247559e+01 29 -8.80445861e-01 -1.59963728e+01 1.20082076e+01 30 2.87811425e+00 -1.03710392e+00 -5.37550532e-01 31 6.14133020e+00 -1.86040217e+01 9.33636467e+00 32 6.34221302e+00 6.27070533e+00 1.50187761e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==16551== Memcheck, a memory error detector ==16551== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==16551== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==16551== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ba__MO_676977998912_002 ==16551== ==16551== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==16551== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==16551== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==16551== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==16551== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==16551== by 0x4010732: call_init (dl-init.c:72) ==16551== by 0x4010732: _dl_init (dl-init.c:119) ==16551== by 0x40151FE: dl_open_worker (dl-open.c:522) ==16551== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==16551== by 0x40147C9: _dl_open (dl-open.c:605) ==16551== by 0x544CF95: dlopen_doit (dlopen.c:66) ==16551== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==16551== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==16551== by 0x544D734: _dlerror_run (dlerror.c:162) ==16551== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==16551== ==16551== ==16551== HEAP SUMMARY: ==16551== in use at exit: 7,149,448 bytes in 3,908 blocks ==16551== total heap usage: 204,381 allocs, 200,473 frees, 70,246,368 bytes allocated ==16551== ==16551== LEAK SUMMARY: ==16551== definitely lost: 0 bytes in 0 blocks ==16551== indirectly lost: 0 bytes in 0 blocks ==16551== possibly lost: 182,191 bytes in 111 blocks ==16551== still reachable: 6,967,257 bytes in 3,797 blocks ==16551== suppressed: 0 bytes in 0 blocks ==16551== Rerun with --leak-check=full to see details of leaked memory ==16551== ==16551== For counts of detected and suppressed errors, rerun with: -v ==16551== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2505 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.