!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ta_PF_cubicsplines_derletnguyenmanhdudarev__MO_261274272789_001 Supported species : Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 75.7366732603 Forces: 1 -2.19216420e+01 -1.76802589e+01 -2.66488625e+01 2 4.52909319e-01 1.59331506e+01 -2.49378432e+01 3 1.28495705e+01 -3.41600959e+01 1.22638190e+01 4 -2.89423388e+01 2.20416965e+01 1.01616623e+01 5 8.93005798e+00 -2.10040339e+01 -1.41828389e+01 6 1.52843631e+01 4.89255963e+00 -1.59951508e+01 7 1.31191960e+01 -2.00761005e+01 2.65516356e+00 8 -9.71937397e+00 -2.19589364e+01 3.39205999e-01 9 -1.52735152e+01 -1.00321824e+01 -2.36483472e+01 10 -3.71298403e-02 2.44632363e+01 -1.55178297e+01 11 -6.28580315e+00 -3.75222784e+00 1.21838276e+01 12 -1.74468451e+01 1.77272663e+01 8.59371745e+00 13 -2.25490775e+00 -8.34988144e+00 -3.66223789e+01 14 1.59046999e+01 1.91264907e+01 -1.80624852e+01 15 3.64181134e+01 -1.24301159e+01 -7.33631040e+00 16 -1.03439908e+01 3.41356975e+01 6.23585429e+00 17 -2.04648365e+01 -1.37601203e+01 2.17174801e+00 18 8.28309085e+00 1.38150340e+01 -5.34916251e+00 19 4.13232363e+00 -2.48340499e+01 1.49279270e+01 20 -1.80752092e+01 8.25045980e+00 1.53346901e+01 21 -7.64676694e-01 -1.48893445e+01 -9.71114391e-01 22 1.94186164e+01 8.14273199e-01 6.27954489e+00 23 4.62029730e+00 -3.77008669e+00 6.74689536e+00 24 6.85916088e+00 7.54401765e+00 1.48786999e+01 25 -2.92550124e+01 -2.09938718e+01 -2.26197281e+01 26 1.38823716e+01 3.03242753e+01 -1.83931852e+01 27 1.99193717e+01 -2.83445988e+01 3.14337991e+01 28 -3.40585414e+01 2.96290516e+01 2.19814085e+01 29 -1.12110785e+01 -1.80110607e+00 1.76479039e+01 30 2.02188143e+01 1.97483812e+01 1.09766248e+01 31 1.56142218e+01 -4.09710624e+00 1.88476299e+01 32 1.01477226e+01 1.34885271e+01 1.66251154e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 260.463943338 Forces: 1 2.85965313e+00 -1.81502368e+01 -1.55505932e+01 2 -2.85955409e+00 1.85625806e+01 1.92498353e+00 3 2.48203430e+01 -1.10742508e+01 2.23002492e+01 4 -1.10958354e+00 3.40948114e+01 1.42866313e+01 5 1.22424795e+01 -1.69730601e+01 -1.46532120e-01 6 -1.38941986e+01 2.66454012e+01 -9.81172310e+00 7 -1.07354029e+01 -3.66437098e+00 8.85587960e+00 8 -1.01864624e+01 -2.25989236e+01 5.53318837e-01 9 -6.79234508e+00 -3.30541573e+01 -4.08161387e+00 10 6.09133331e+00 1.35642734e+01 -1.91176371e+00 11 -6.89542615e+00 -5.03886067e+00 1.55227175e+01 12 1.81385612e+01 3.07614398e+00 2.46805656e+01 13 -2.37394254e+00 -1.37980674e+01 -1.71081877e+01 14 -2.21116482e+01 9.31981394e+00 -3.27015869e+01 15 1.77792220e+01 -2.62365418e+01 -7.15947266e-01 16 -1.42957665e+01 2.11697028e+01 6.71640661e+00 17 5.87910670e-01 -1.05628093e+01 -1.11236315e+00 18 1.01047958e+01 1.58180607e+01 -7.44319819e+00 19 9.66061253e+00 -1.25002096e+01 4.13013961e+00 20 -4.52840310e+00 2.58425099e+01 -2.92851545e+00 21 -1.35266860e+00 -2.61350870e-01 -1.49691119e+00 22 -7.29116050e+00 1.95045776e+01 9.74324772e+00 23 -1.81814273e+01 -8.97934150e+00 -7.03897871e+00 24 1.26929145e+01 1.58833573e+01 -1.62544636e+01 25 -1.44033093e+01 -3.13057367e+01 -2.33648812e+01 26 1.53134665e+01 1.26115509e+01 -2.31694229e+01 27 2.95198980e+01 -3.82260850e+01 3.94027326e+00 28 -2.96980657e+01 2.56204974e+01 5.21190742e+00 29 -1.31159082e+01 -3.13354935e+00 1.61283583e+01 30 -2.22411703e+00 9.18081826e+00 1.87073401e+01 31 7.95380144e+00 -7.84076460e+00 1.25048304e+01 32 1.42843982e+01 1.25042169e+01 -3.70166845e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27081== Memcheck, a memory error detector ==27081== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27081== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27081== Command: python runner2.py model_Ta_PF_cubicsplines_derletnguyenmanhdudarev__MO_261274272789_001 ==27081== ==27081== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27081== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27081== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27081== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27081== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27081== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27081== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27081== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27081== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) Using Ta potential atomic number is: 73.000000000000000 ==27081== Conditional jump or move depends on uninitialised value(s) ==27081== at 0x23231B0F: compute_energy_forces (model_driver_PF_cubic_splines.F03:616) ==27081== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27081== 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) ==27081== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27081== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27081== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27081== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27081== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27081== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27081== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27081== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27081== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27081== ==27081== ==27081== HEAP SUMMARY: ==27081== in use at exit: 4,039,131 bytes in 5,781 blocks ==27081== total heap usage: 84,233 allocs, 78,452 frees, 46,057,494 bytes allocated ==27081== ==27081== LEAK SUMMARY: ==27081== definitely lost: 0 bytes in 0 blocks ==27081== indirectly lost: 0 bytes in 0 blocks ==27081== possibly lost: 162,278 bytes in 95 blocks ==27081== still reachable: 3,876,853 bytes in 5,686 blocks ==27081== suppressed: 0 bytes in 0 blocks ==27081== Rerun with --leak-check=full to see details of leaked memory ==27081== ==27081== For counts of detected and suppressed errors, rerun with: -v ==27081== Use --track-origins=yes to see where uninitialised values come from ==27081== ERROR SUMMARY: 3630 errors from 1 contexts (suppressed: 2386 from 152) ================================================================================ 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.