!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : model_Fe_PF_mendelev__MO_856295952425_001 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -2.69820230311 Forces: 1 -1.05659901e+01 -4.73971487e+00 -1.34241731e+01 2 -6.78991623e-01 1.14476645e+01 -8.95705666e+00 3 7.94482891e+00 -9.97194465e+00 1.02304176e+01 4 -1.08662393e+01 5.56044427e+00 2.92449099e+00 5 9.61435165e+00 -1.21912336e+01 -3.55314956e+00 6 2.68206173e+00 -3.54317153e-01 -4.64192847e+00 7 4.28633779e+00 -1.12982269e+01 -1.19319215e+01 8 -6.12902945e+01 -7.55893513e+01 8.19858356e-01 9 -9.48445467e+00 -3.42762583e+01 -3.22658690e+01 10 1.47990797e+01 1.83190365e+01 -5.63662477e+00 11 5.21288542e+00 1.31248098e+00 5.28442055e+00 12 -1.45696255e+01 2.36593882e+01 2.68465445e+01 13 -9.17584187e+00 -5.20308841e+00 -1.80476177e+01 14 7.49140346e+00 8.04346478e+00 -1.23519963e+00 15 6.89729747e+01 6.92756858e+01 6.11755861e+00 16 -4.36740721e-01 8.87852386e+00 5.49876396e+00 17 -1.08979732e+01 -5.75639686e+00 -4.18786256e+00 18 6.23513549e+00 5.25770506e+00 -6.65992368e+00 19 2.38633013e+01 -3.31222171e+01 5.66952116e+00 20 -2.44682826e+01 2.74023405e+01 1.16325861e+01 21 -9.31621318e+00 -4.86452180e+00 3.42557294e+00 22 9.46715771e+00 7.15458280e+00 8.56144202e+00 23 3.27684350e+00 -1.24190943e+00 4.12012455e+00 24 1.40225316e+00 2.23499862e+00 5.91806841e+00 25 -8.21424793e+00 -1.00924773e+00 -4.24738480e+00 26 -4.37635244e+00 2.20004359e+01 -2.53109362e+01 27 3.78268443e+00 -2.83785573e+01 2.15096365e+01 28 -1.66058448e+01 1.15366879e+01 3.81203704e+00 29 -9.53015020e-02 -1.56329775e+00 2.72458803e+00 30 1.85058343e+00 4.30690575e+00 -2.29712965e+00 31 4.44228051e+00 -3.97917622e+00 4.30589029e+00 32 1.57182309e+01 7.14911388e+00 1.29952557e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20.4190559639 Forces: 1 5.59273097e+00 -1.44276771e+01 -4.24618414e+00 2 -1.30668655e+00 1.16833443e+01 -3.61210224e+00 3 7.86088121e+00 -3.86969730e+00 1.22810933e+01 4 -2.82835401e+00 5.67001699e+00 9.62740970e-01 5 1.97454917e+01 6.62615142e+00 -2.13994092e+00 6 -1.48329880e+01 1.54272749e+01 -2.65397859e-01 7 1.32313795e+00 -5.90988594e+00 -1.29205195e+01 8 -6.07913516e+01 -7.56246732e+01 4.01567571e-01 9 -1.74469740e+01 -4.29442839e+01 4.47995444e+00 10 1.90879430e+00 3.65006653e+00 1.32542335e+00 11 4.30785294e+00 1.97813620e+00 4.63917601e+00 12 3.65782895e+01 1.20548433e+01 5.48926810e+01 13 -6.47737205e+00 -9.38085328e+00 -7.13994704e+00 14 -4.76840509e+01 1.01740785e+01 -2.91256124e+01 15 6.64978105e+01 6.95956713e+01 5.80504831e+00 16 -1.06039954e+00 2.65918398e+00 5.87474612e+00 17 1.15267315e+01 -2.16335406e+01 -1.90450174e+00 18 6.20314991e+00 4.89534767e+00 -6.07708078e+00 19 2.36291439e+01 -2.74491244e+01 3.84107845e+00 20 -1.93108238e+01 3.24071355e+01 3.54328628e+00 21 -8.98208303e+00 8.75177840e-01 2.98544931e+00 22 -1.18090723e+01 2.43282325e+01 8.63244072e+00 23 -3.34927944e+00 -5.60335615e+00 -7.64459042e-01 24 2.67713270e+00 2.23681905e+00 2.51588738e+00 25 -5.13042472e+00 -1.12695510e+00 -4.21202421e+00 26 -5.26785690e+00 1.58491512e+01 -2.60194935e+01 27 1.73734727e+01 -3.25171226e+01 -6.47559759e+00 28 -1.81457291e+01 1.83224914e+01 -8.79381502e+00 29 9.09229331e-02 -1.00253900e+00 3.25897047e+00 30 -1.04710926e+00 -1.43309820e+00 -3.99562957e+00 31 3.76637909e+00 -4.93831529e+00 1.83517183e+00 32 1.63886333e+01 9.42799943e+00 4.17590097e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17731== Memcheck, a memory error detector ==17731== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==17731== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==17731== Command: python runner2.py model_Fe_PF_mendelev__MO_856295952425_001 ==17731== ==17731== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==17731== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==17731== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==17731== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==17731== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==17731== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==17731== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==17731== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==17731== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) Using Fe Mendelev potential atomic number is: 26.000000000000000 ==17731== Conditional jump or move depends on uninitialised value(s) ==17731== at 0x23231B0F: compute_energy_forces (model_driver_PF_cubic_splines.F03:616) ==17731== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==17731== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==17731== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==17731== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==17731== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==17731== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==17731== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==17731== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==17731== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==17731== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==17731== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==17731== ==17731== ==17731== HEAP SUMMARY: ==17731== in use at exit: 4,043,866 bytes in 5,780 blocks ==17731== total heap usage: 56,403 allocs, 50,623 frees, 44,032,691 bytes allocated ==17731== ==17731== LEAK SUMMARY: ==17731== definitely lost: 0 bytes in 0 blocks ==17731== indirectly lost: 0 bytes in 0 blocks ==17731== possibly lost: 162,278 bytes in 95 blocks ==17731== still reachable: 3,881,588 bytes in 5,685 blocks ==17731== suppressed: 0 bytes in 0 blocks ==17731== Rerun with --leak-check=full to see details of leaked memory ==17731== ==17731== For counts of detected and suppressed errors, rerun with: -v ==17731== Use --track-origins=yes to see where uninitialised values come from ==17731== ERROR SUMMARY: 5216 errors from 1 contexts (suppressed: 2390 from 160) ================================================================================ 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.