!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_K__MO_202712315930_002 Supported species : K random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 407.132751837 Forces: 1 -7.84727396e+00 -7.59357703e+00 -8.43699404e+00 2 -1.87296321e+00 -2.93640390e+00 -1.39296972e+01 3 -1.57294489e+00 -1.33990473e+01 -3.02691462e+00 4 -1.35786043e+01 -6.00657882e-01 -1.75946628e+00 5 2.00665082e+00 -1.20452991e+01 -9.51913630e+00 6 9.92392462e+00 -2.59603569e+00 -1.10908099e+01 7 1.01015543e+01 -1.31142234e+01 -5.06955914e+00 8 2.15437274e+00 -5.12961683e+00 -3.50767413e+00 9 -9.20582130e+00 2.10911946e+00 -1.26556542e+01 10 -3.95057879e+00 1.25266267e+01 -1.25411318e+01 11 -5.56649301e+00 7.39691982e-01 -2.97462719e+00 12 -1.15647914e+01 1.05795524e+01 -2.38675924e+00 13 3.50089362e+00 5.46431009e-01 -1.69574973e+01 14 9.20864944e+00 8.64726612e+00 -8.00849728e+00 15 1.64031061e+01 2.75974163e+00 -2.01238371e+00 16 2.42853800e+00 1.63686013e+01 -5.32801645e-01 17 -1.15820872e+01 -9.18525369e+00 2.62874720e+00 18 -4.43466162e+00 -2.30241859e+00 3.81673530e+00 19 -2.39173440e+00 -1.15958418e+01 9.96725609e+00 20 -9.30825518e+00 -1.39857458e+00 9.46905512e+00 21 2.15954027e+00 -1.37666414e+01 3.51402375e+00 22 1.58032985e+01 -1.03742738e+00 4.36637637e+00 23 7.87212270e+00 -5.77989204e+00 8.87504287e+00 24 1.73188952e+00 -1.54228529e+00 1.42941322e+01 25 -1.37978344e+01 1.86405098e+00 2.93855058e+00 26 -1.97069958e+00 1.51981598e+01 1.27379886e+00 27 -3.20207082e+00 -1.30272518e+00 1.31409319e+01 28 -1.08152721e+01 8.61522387e+00 7.84600337e+00 29 2.60527958e+00 2.14511358e+00 6.26692623e+00 30 1.09532386e+01 1.11456816e+01 2.97642399e+00 31 1.15309481e+01 1.67756998e+00 1.10623698e+01 32 4.27807929e+00 1.04030907e+01 1.19732304e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 390.358312147 Forces: 1 2.77957427e+00 -1.78551885e+00 1.98435269e-01 2 -1.84869755e+00 1.02276600e+00 1.33641430e+00 3 1.56764175e+00 1.92630929e+00 8.44855040e-03 4 2.95968148e+00 2.94401645e+00 2.80274153e-01 5 7.52827939e-01 8.51558004e-01 -5.57114296e-01 6 -2.28260793e+00 4.18023693e+00 -7.73043229e-01 7 -2.13122815e+00 -3.16117235e+00 -2.22982338e+00 8 -2.92202618e+00 -2.35534850e+00 -1.89735473e-01 9 -2.73163765e+00 -2.13744236e+00 -3.94349880e-01 10 -2.49366946e+00 1.49498378e+00 -1.51097846e+00 11 -2.14855124e+00 -3.00921421e+00 1.18834644e+00 12 1.68672332e-01 -7.63468159e-01 5.05638075e-01 13 7.95251446e-01 -2.99419907e+00 -5.30924174e+00 14 -1.89467114e-01 -2.49215385e-01 -3.28303539e+00 15 4.26180972e+00 -3.97868381e-01 1.10750025e+00 16 1.23175656e+00 3.05334245e+00 3.71466456e+00 17 2.57105695e+00 -1.98194889e+00 1.75164470e+00 18 -4.82724565e-02 2.31636075e+00 2.81270563e-01 19 -5.80411073e-01 1.34453550e+00 5.57000443e-01 20 3.18488268e+00 4.75600701e+00 -2.09153056e+00 21 -7.08661618e-01 -3.12315174e-01 8.63054091e-01 22 -2.20435755e-01 5.50085003e+00 4.50369641e+00 23 -3.61029579e+00 -3.39221964e+00 -1.68091565e+00 24 1.59311847e+00 1.96786382e+00 -2.45374539e+00 25 -1.43510134e+00 -2.94732901e+00 1.35185839e+00 26 1.58619220e-01 1.38535970e-01 -1.96118487e+00 27 7.84622058e-01 -5.30038211e+00 -1.37111632e+00 28 -4.44601689e+00 1.44987833e+00 -4.54949679e-01 29 -6.83745890e-01 -6.06767026e-01 3.57658101e+00 30 -5.74032081e-01 -3.83036915e-01 2.28537182e+00 31 2.25691243e+00 -1.61055194e+00 1.21841581e+00 32 3.98843086e+00 4.40753676e-01 -4.67850529e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==32041== Memcheck, a memory error detector ==32041== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==32041== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==32041== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_002 ==32041== ==32041== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==32041== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==32041== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==32041== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==32041== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==32041== by 0x4010732: call_init (dl-init.c:72) ==32041== by 0x4010732: _dl_init (dl-init.c:119) ==32041== by 0x40151FE: dl_open_worker (dl-open.c:522) ==32041== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==32041== by 0x40147C9: _dl_open (dl-open.c:605) ==32041== by 0x544CF95: dlopen_doit (dlopen.c:66) ==32041== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==32041== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==32041== by 0x544D734: _dlerror_run (dlerror.c:162) ==32041== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==32041== ==32041== ==32041== HEAP SUMMARY: ==32041== in use at exit: 7,645,836 bytes in 3,907 blocks ==32041== total heap usage: 220,813 allocs, 216,906 frees, 71,236,531 bytes allocated ==32041== ==32041== LEAK SUMMARY: ==32041== definitely lost: 0 bytes in 0 blocks ==32041== indirectly lost: 0 bytes in 0 blocks ==32041== possibly lost: 182,191 bytes in 111 blocks ==32041== still reachable: 7,463,645 bytes in 3,796 blocks ==32041== suppressed: 0 bytes in 0 blocks ==32041== Rerun with --leak-check=full to see details of leaked memory ==32041== ==32041== For counts of detected and suppressed errors, rerun with: -v ==32041== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2512 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.