!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_MagneticCubic_DerletNguyenDudarev_2007_Nb__MO_218026715338_002 Supported species : Nb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 621.016137124 Forces: 1 -2.58041776e+01 -4.81135521e+01 -4.98888636e+01 2 -4.60253116e+01 7.94676641e+01 -5.06321677e+01 3 8.98759962e+00 -3.54978721e+01 1.34012483e+01 4 -2.74781161e+01 3.13516739e+01 2.82829318e+01 5 7.46958808e+01 -1.01504167e+02 -2.85932643e+01 6 1.75245444e+01 1.12968476e+01 -3.55077671e+01 7 6.14359225e+01 -1.64417061e+02 -1.45794217e+02 8 -1.12948326e+02 -9.27300004e+01 -2.69384037e+01 9 -5.92708930e+01 -8.42728939e+01 -1.28927868e+02 10 -1.56638267e+01 1.31670412e+02 -1.37431032e+02 11 -6.01772400e+01 -1.01533334e+02 5.56649328e+01 12 -8.86674838e+01 9.56648414e+01 7.46674917e+01 13 -2.18523894e+01 -9.15553250e+01 -2.52810741e+02 14 5.44458828e+01 6.93624379e+01 -4.61791628e+01 15 2.35877072e+02 -6.90478705e+01 1.36886970e+01 16 2.85036260e+01 2.13198212e+02 6.38878001e+01 17 -1.20645181e+02 -8.31682809e+01 -4.54233669e+01 18 8.94582696e+01 1.11861043e+02 -1.05355958e+02 19 4.59355086e+01 -1.33974601e+02 8.30860571e+01 20 -9.21577570e+01 5.09756532e+01 1.07178971e+02 21 -8.51530479e+01 -6.68069903e+01 4.78808274e+01 22 1.25497180e+02 1.15375725e+02 1.18604060e+02 23 2.41547842e+01 -1.18352230e+01 3.70435636e+01 24 3.67448088e+01 3.28314629e+01 4.43661292e+01 25 -1.01297438e+02 -3.39517754e+01 -3.66071705e+01 26 -4.60800454e+01 1.44762686e+02 -6.23510156e+01 27 4.87794388e+01 -1.78155191e+02 1.02928515e+02 28 -1.39168894e+02 1.26415920e+02 5.06483874e+01 29 -5.12423884e+01 -7.71814445e+01 8.09369902e+01 30 7.43969785e+01 1.08892379e+02 5.17345447e+01 31 1.03721101e+02 -4.90821435e+01 7.01311353e+01 32 6.34739174e+01 9.97007685e+01 1.08308715e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1328.32563368 Forces: 1 1.31687951e+02 -8.16426082e+01 2.74049359e+01 2 -1.48418278e+02 1.10666684e+02 1.25034267e+02 3 5.81297040e+00 5.97858358e+01 3.18028351e+01 4 1.16129106e+02 8.93807591e+01 5.27723068e+00 5 1.45654067e+02 -1.57073261e+01 7.92942527e+00 6 -1.60258331e+02 1.49183418e+02 3.10415288e+01 7 -2.56434443e+01 -1.54786738e+02 -1.53851985e+02 8 -1.17286194e+02 -9.11962074e+01 -2.48741861e+01 9 -1.16851136e+02 -1.93254344e+02 5.45154045e+01 10 -7.03240365e+01 4.19924936e+01 -6.89116407e+01 11 -5.64055641e+01 -1.05299058e+02 6.33809220e+01 12 5.05061111e+01 3.06393299e+01 1.55165897e+02 13 -2.53531793e+01 -1.21234971e+02 -2.05182625e+02 14 -1.17805524e+02 4.72644393e+01 -8.93288196e+01 15 1.90517700e+02 -8.08926077e+01 2.18305965e+01 16 4.81864328e+01 1.55816297e+02 8.11076848e+01 17 3.79148828e+01 -1.41430203e+02 -6.30849055e+01 18 9.99192194e+01 1.22714683e+02 -1.18771109e+02 19 5.17541946e+01 -4.50015678e+01 7.46415914e+01 20 2.53960866e+01 1.71003325e+02 1.38022069e+01 21 -9.74808227e+01 -1.50664961e+01 4.10180091e+01 22 -2.63367019e+01 2.06965834e+02 1.50277830e+02 23 -1.24495986e+02 -1.23805984e+02 -4.47245340e+01 24 1.53668783e+02 7.59874063e+01 -1.40616594e+02 25 -6.05879545e+01 -6.34036727e+01 -3.58609288e+01 26 -3.68739225e+01 4.96283321e+01 -8.90172921e+01 27 1.31626317e+02 -2.06138148e+02 -4.56572867e+01 28 -1.59036497e+02 1.37758515e+02 -4.25709022e+01 29 -5.38733215e+01 -8.08811865e+01 8.00174908e+01 30 1.65054886e+01 4.95014901e+01 7.67324490e+01 31 8.71685435e+01 -6.64224097e+01 5.55298604e+01 32 1.04583038e+02 8.78746845e+01 2.59426434e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==12109== Memcheck, a memory error detector ==12109== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==12109== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==12109== Command: python runner2.py EAM_MagneticCubic_DerletNguyenDudarev_2007_Nb__MO_218026715338_002 ==12109== ==12109== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==12109== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==12109== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12109== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12109== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==12109== by 0x4010732: call_init (dl-init.c:72) ==12109== by 0x4010732: _dl_init (dl-init.c:119) ==12109== by 0x40151FE: dl_open_worker (dl-open.c:522) ==12109== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12109== by 0x40147C9: _dl_open (dl-open.c:605) ==12109== by 0x544CF95: dlopen_doit (dlopen.c:66) ==12109== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==12109== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==12109== by 0x544D734: _dlerror_run (dlerror.c:162) ==12109== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==12109== Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 ==12109== ==12109== HEAP SUMMARY: ==12109== in use at exit: 4,436,476 bytes in 3,890 blocks ==12109== total heap usage: 112,687 allocs, 108,797 frees, 57,642,512 bytes allocated ==12109== ==12109== LEAK SUMMARY: ==12109== definitely lost: 0 bytes in 0 blocks ==12109== indirectly lost: 0 bytes in 0 blocks ==12109== possibly lost: 182,191 bytes in 111 blocks ==12109== still reachable: 4,254,285 bytes in 3,779 blocks ==12109== suppressed: 0 bytes in 0 blocks ==12109== Rerun with --leak-check=full to see details of leaked memory ==12109== ==12109== For counts of detected and suppressed errors, rerun with: -v ==12109== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2507 from 170) ================================================================================ 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.