!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959LowCutoff_Mo__MO_228581001644_002 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 705.28551283 Forces: 1 -2.32426610e+01 -4.61938081e+01 -4.91682907e+01 2 -2.27885903e+01 3.35778050e+01 -4.07275389e+01 3 3.19616645e+01 -8.11271329e+01 -3.73497203e+01 4 -5.56559897e+01 3.34067155e+01 4.51350250e+00 5 -5.56986943e+00 -7.56447399e+01 -2.10374477e+01 6 4.59622732e+01 2.94898218e+01 -4.94946509e+01 7 4.27081885e+01 -1.41813687e+02 -1.04445704e+02 8 -7.06522104e+01 -5.30993193e+01 -9.35490398e+00 9 -4.72656337e+01 -3.85201325e+01 -8.22124085e+01 10 -2.31649040e+01 9.12082916e+01 -9.74743607e+01 11 -1.78402626e+01 -6.58465748e+01 1.60165065e+01 12 -5.58818280e+01 7.90439735e+01 1.06527893e+01 13 -3.42149357e+01 -6.88340709e+01 -2.00377812e+02 14 4.37709016e+01 5.41960978e+01 -3.60744458e+01 15 1.85057768e+02 -2.27283671e+01 4.82063211e+01 16 2.69823259e+01 1.51284173e+02 6.70156702e+01 17 -8.94066820e+01 -5.62300228e+01 -1.43033081e+01 18 5.27920526e+01 7.10130933e+01 4.33994293e+01 19 2.28144084e+01 -6.58344573e+01 3.58688880e+01 20 -3.33577260e+01 4.15612152e+01 4.18530513e+01 21 -5.96906714e+01 -5.69290767e+01 3.92100569e+01 22 1.02736474e+02 1.14263207e+02 7.98228038e+01 23 2.48174168e+01 -1.48878963e+01 5.48393004e+01 24 1.36801889e+01 3.10699029e+01 2.60055496e+01 25 -6.68983282e+01 -2.96995190e+01 4.53286924e+01 26 -3.03899248e+01 9.98448491e+01 -4.46916840e+01 27 5.35817159e+01 -1.56687138e+02 5.77821303e+01 28 -1.32457326e+02 1.10757223e+02 2.70024991e+01 29 -3.99407044e+01 -5.80842791e+01 4.25344261e+01 30 4.69685447e+01 7.42141875e+01 -7.32180770e+00 31 7.26154471e+01 -5.66557491e+01 7.28722134e+01 32 4.19688777e+01 7.38854142e+01 8.11102529e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1130.51043301 Forces: 1 1.47699039e+02 -1.09917729e+02 3.22664626e+01 2 -1.53950508e+02 3.70221486e+01 1.80483573e+02 3 2.71603013e+01 -8.55726582e+00 -2.98462371e+01 4 4.33763666e+01 6.33829064e+01 -3.24668523e+01 5 2.12987692e+01 -2.34208633e+01 4.91613452e-02 6 -1.60042319e+02 1.86893941e+02 2.11609206e+02 7 -1.30293538e+01 -1.33258390e+02 -1.03855305e+02 8 -7.06270128e+01 -5.50781341e+01 -1.08457581e+01 9 -9.03332161e+01 -1.06077942e+02 7.45357525e+01 10 -5.18540786e+01 5.01111582e+01 -4.31177817e+01 11 -2.05789118e+01 -6.41825552e+01 1.44524116e+01 12 1.70486465e+01 3.31736324e+01 4.36517347e+01 13 -2.76194946e+01 -7.94727088e+01 -1.62273927e+02 14 -4.26546413e+01 2.68886276e+01 -6.53757171e+01 15 1.44917036e+02 -2.17010457e+01 4.56124902e+01 16 3.49472020e+01 1.08393822e+02 7.15067174e+01 17 3.27734484e+01 -9.77901944e+01 -9.57870761e+00 18 5.63543192e+01 6.83986168e+01 4.41723175e+01 19 2.34357643e+01 9.15072081e+00 2.65874520e+01 20 1.92044051e+02 1.80421815e+02 -2.87557883e+01 21 -6.16146390e+01 -8.54852132e+00 4.24984882e+01 22 -2.13703434e+01 1.72219394e+02 1.02741786e+02 23 -1.82077713e+02 -1.95159661e+02 -2.27047108e+02 24 1.49385927e+02 4.99827515e+01 -1.95529654e+02 25 -2.73360579e+01 -4.21543640e+01 4.45074726e+01 26 -2.37182948e+01 2.71967488e+01 -5.60007524e+01 27 1.11909702e+02 -1.61249699e+02 -6.10335890e+01 28 -1.37029431e+02 1.24220433e+02 -3.74737428e+01 29 -3.73738086e+01 -5.60081116e+01 4.48048797e+01 30 -9.08964293e-01 3.16871548e+01 5.78815907e+00 31 5.49289065e+01 -6.34581630e+01 5.55726234e+01 32 6.48393089e+01 5.68914768e+01 2.23602325e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19379== Memcheck, a memory error detector ==19379== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==19379== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==19379== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_002 ==19379== ==19379== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==19379== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==19379== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19379== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19379== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==19379== by 0x4010732: call_init (dl-init.c:72) ==19379== by 0x4010732: _dl_init (dl-init.c:119) ==19379== by 0x40151FE: dl_open_worker (dl-open.c:522) ==19379== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==19379== by 0x40147C9: _dl_open (dl-open.c:605) ==19379== by 0x544CF95: dlopen_doit (dlopen.c:66) ==19379== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==19379== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==19379== by 0x544D734: _dlerror_run (dlerror.c:162) ==19379== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==19379== ==19379== ==19379== HEAP SUMMARY: ==19379== in use at exit: 4,522,418 bytes in 3,908 blocks ==19379== total heap usage: 116,437 allocs, 112,529 frees, 58,148,746 bytes allocated ==19379== ==19379== LEAK SUMMARY: ==19379== definitely lost: 0 bytes in 0 blocks ==19379== indirectly lost: 0 bytes in 0 blocks ==19379== possibly lost: 182,191 bytes in 111 blocks ==19379== still reachable: 4,340,227 bytes in 3,797 blocks ==19379== suppressed: 0 bytes in 0 blocks ==19379== Rerun with --leak-check=full to see details of leaked memory ==19379== ==19379== For counts of detected and suppressed errors, rerun with: -v ==19379== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2506 from 175) ================================================================================ 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.