!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DudarevDerlet__MO_135034229282_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 = 147.778917101 Forces: 1 -2.76013866e+01 -1.76999277e+01 -3.08205235e+01 2 2.87500944e+00 2.20688170e+01 -4.82503640e+01 3 1.93580909e+01 -3.16934008e+01 3.22923695e+01 4 -2.26149037e+01 3.05196512e+01 1.21779750e+01 5 2.80055847e+01 -2.28188512e+01 -1.62876709e+01 6 1.83971419e+01 -6.91452458e-01 -3.47257689e+01 7 1.31135775e+01 -5.89815639e+01 -2.92678097e+01 8 -3.30389325e+01 -3.46460817e+01 2.08335899e+01 9 -1.75436955e+01 -4.63434549e+01 -4.67557502e+01 10 9.10701134e+00 4.35735525e+01 -3.12010169e+01 11 -3.31173812e+01 -1.85426022e+00 3.82448825e+01 12 -2.69286401e+01 3.73888809e+01 3.74284883e+01 13 6.41409474e+00 -1.13279428e+00 -6.16945763e+01 14 3.41770623e+00 4.01914653e+00 -1.31910848e+00 15 5.03736893e+01 8.87146231e+00 -9.99437252e+00 16 2.47685495e+01 4.45306014e+01 6.17370863e-01 17 -4.21788218e+01 -2.34532294e+01 7.07106451e+00 18 1.56663939e+01 3.24394509e+01 -1.48742914e+01 19 1.03576469e+01 -2.68392365e+01 2.28162997e+01 20 -1.30298516e+01 1.02221589e+01 6.78243979e+00 21 -1.81924995e+01 -2.80201057e+01 -7.81487331e+00 22 3.10848871e+01 2.94894086e+01 4.24384639e+01 23 1.49139019e+01 -8.03289320e+00 7.87064118e+00 24 -1.78548952e+00 2.68794262e+01 2.39974414e+01 25 -2.15172776e+01 -2.31513993e+01 -1.43377682e+00 26 -2.03063058e+00 2.84441542e+01 8.14146990e-01 27 1.37171277e+01 -4.34903663e+01 1.84672692e+01 28 -2.99121780e+01 2.77039544e+01 1.08351512e+01 29 -2.75757479e+01 -2.97519929e+01 -5.76333232e+00 30 2.72508612e+01 3.76605088e+01 6.37420026e+00 31 3.08854877e+01 -1.99960326e+01 2.40283871e+01 32 -2.63932580e+00 3.47858696e+01 2.71130541e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 243.68672697 Forces: 1 1.78481074e+01 -2.25705307e+01 -3.73915090e+00 2 -2.01077242e+00 2.33699629e+01 -4.16741568e+01 3 2.78339019e+01 8.93608676e+00 4.09363708e+01 4 1.88873362e+01 3.88206258e+01 5.50373715e+00 5 4.23056917e+01 1.45435466e+01 -2.82020835e+01 6 -3.25721579e+01 2.77343539e+01 -1.12777026e+01 7 -7.20535031e+00 -5.05740027e+01 -4.12938004e+01 8 -3.32583918e+01 -3.48556964e+01 2.07810281e+01 9 -8.70696379e+00 -7.17339468e+01 -5.98609401e+00 10 -7.40173850e+00 1.00790592e+01 -3.01208666e+01 11 -3.31399047e+01 -1.35583830e+00 3.78901642e+01 12 -9.13611473e+00 7.75185810e+00 3.58990641e+01 13 9.48338519e+00 -1.66134550e+01 -4.00341641e+01 14 -4.54299589e+01 -1.54165143e+00 2.09296391e+00 15 4.41467526e+01 1.19193525e+01 -1.04383688e+01 16 3.01230055e+01 2.37503428e+01 1.42319327e+01 17 -9.60934308e+00 -3.44675167e+01 1.45907557e+01 18 1.59131192e+01 3.27039048e+01 -1.45778384e+01 19 2.15153547e+01 3.01291517e+00 3.16789328e+01 20 2.37646230e+01 4.44355912e+01 -1.72204037e+01 21 -1.99539526e+01 -2.34343439e+01 -6.86291623e+00 22 -8.62470770e+00 4.32229958e+01 5.27997109e+01 23 -2.11911811e+01 -3.53463425e+01 -3.69987364e+01 24 3.35137151e+00 2.86788121e+01 1.40664845e+01 25 -2.07695017e+00 -3.86228753e+01 1.43280449e+00 26 2.63717514e+00 5.63860295e+00 -6.21428922e+00 27 2.47618548e+01 -5.04866494e+01 -3.83053812e+00 28 -3.68899071e+01 2.52097027e+01 -1.70742580e+01 29 -2.74636172e+01 -3.00693704e+01 -5.75316540e+00 30 -6.62759476e+00 3.65694560e+01 2.42970824e+01 31 2.86863514e+01 -2.20591826e+01 2.30938223e+01 32 4.05763810e-02 4.73542330e+01 2.00367896e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28222== Memcheck, a memory error detector ==28222== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==28222== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==28222== Command: python runner2.py model_Fe_PF_DudarevDerlet__MO_135034229282_001 ==28222== ==28222== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==28222== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==28222== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==28222== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28222== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28222== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28222== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28222== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28222== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 ==28222== Conditional jump or move depends on uninitialised value(s) ==28222== at 0x23232B0F: compute_energy_forces (model_driver_PF_cubic_splines.F03:616) ==28222== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==28222== 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) ==28222== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==28222== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==28222== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==28222== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==28222== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==28222== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==28222== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==28222== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==28222== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==28222== ==28222== ==28222== HEAP SUMMARY: ==28222== in use at exit: 4,039,131 bytes in 5,781 blocks ==28222== total heap usage: 84,942 allocs, 79,161 frees, 46,110,513 bytes allocated ==28222== ==28222== LEAK SUMMARY: ==28222== definitely lost: 0 bytes in 0 blocks ==28222== indirectly lost: 0 bytes in 0 blocks ==28222== possibly lost: 162,278 bytes in 95 blocks ==28222== still reachable: 3,876,853 bytes in 5,686 blocks ==28222== suppressed: 0 bytes in 0 blocks ==28222== Rerun with --leak-check=full to see details of leaked memory ==28222== ==28222== For counts of detected and suppressed errors, rerun with: -v ==28222== Use --track-origins=yes to see where uninitialised values come from ==28222== ERROR SUMMARY: 3016 errors from 1 contexts (suppressed: 2386 from 155) ================================================================================ 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.