Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:03:19) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_chiesa_quinticsplines__MO_140444321607_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 = -298.771547805 Forces: 1 -9.61822125e+00 -8.34012835e+00 -1.28523926e+01 2 -9.74346730e-01 1.25208042e+01 -1.59096064e+01 3 -1.48615864e+00 -1.23030967e+01 1.74801213e+01 4 -1.20676521e+01 6.63829121e+00 6.68362846e+00 5 1.78777947e+01 -1.39869581e+01 -1.13201877e+01 6 3.39878581e+00 7.21367099e+00 -1.08501280e+01 7 -3.95994283e-01 -1.55152428e+01 5.50554118e-02 8 -7.95460527e-01 -4.39926025e+01 -1.23160852e+01 9 -1.01514309e+01 -1.63725335e+01 -2.41877031e+01 10 1.72228771e+00 1.32947340e+01 -1.36423698e+01 11 -4.34424676e+00 2.91845123e+00 1.14066103e+01 12 -8.41901809e+00 1.51510595e+01 1.76271346e+01 13 -4.24966073e+00 -2.72046816e+00 -3.53333523e+01 14 1.30879724e+00 3.50812897e+00 -3.32392512e+00 15 3.72335677e+01 5.05638624e+00 5.47628303e+00 16 -6.69839500e-01 2.27978101e+01 1.04183228e+01 17 -1.50452801e+01 -1.03292472e+01 -2.31835693e+00 18 4.97245146e+00 1.13711525e+01 -1.69659512e+01 19 8.30216889e+00 -2.82846581e+01 1.32605757e+01 20 -1.63484682e+01 1.44760413e+01 1.10698391e+01 21 -4.54797659e+00 -6.89730448e+00 -6.72071164e+00 22 1.07278126e+01 6.86496831e+00 1.01678599e+01 23 5.33433409e+00 -1.11611470e+00 6.40648395e+00 24 7.84180779e+00 6.94445489e+00 1.16134090e+01 25 -1.13333583e+01 -3.23230493e+00 -7.42150787e+00 26 -5.79381474e+00 2.78374084e+01 -2.84345968e+01 27 4.69941828e+00 -3.34339021e+01 2.65437559e+01 28 -2.07056458e+01 1.41052985e+01 4.61134190e+00 29 -5.75493066e+00 1.40376917e+01 2.69155362e+01 30 3.35455372e+00 9.60047012e+00 -1.49206850e+00 31 6.85675403e+00 -8.38153355e+00 7.83533112e+00 32 1.90709698e+01 1.05692732e+01 1.55176546e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -271.708465136 Forces: 1 1.38777988e+01 -2.39681804e+01 -3.72568966e+00 2 -2.33419137e+00 1.61184771e+01 -9.32400294e+00 3 -5.18781820e+00 3.12022067e-01 2.85559663e+01 4 -6.69177157e-01 1.18111304e+01 5.07629827e+00 5 3.49477071e+01 6.25675228e+00 -1.57945161e+01 6 -2.17933581e+01 2.97887855e+01 -5.33959193e+00 7 -8.04570522e+00 -1.56173716e+01 2.48847518e+00 8 -1.42952047e+00 -4.47936529e+01 -1.17847751e+01 9 -1.05311710e+01 -3.33958903e+01 -8.43290104e+00 10 -1.03896824e+01 -9.67917646e+00 -1.51132517e+01 11 -3.30835880e+00 3.07442038e+00 1.27801219e+01 12 9.10881088e+00 1.79222045e+01 3.08051304e+01 13 -3.43150409e+00 -4.95581877e+00 -3.35567625e+01 14 -2.33075829e+01 1.85426668e+00 -4.16077420e+00 15 2.88882900e+01 -1.66471351e+00 8.30674002e+00 16 2.04606962e+00 1.62896321e+01 1.53415164e+01 17 1.02898320e+01 -3.13255051e+01 3.90101239e-01 18 6.16258992e+00 1.29650257e+01 -1.81513200e+01 19 7.32195299e+00 -2.22636694e+01 1.59513976e+01 20 -1.13845570e+01 2.55398696e+01 -1.19861982e+00 21 -3.04046966e+00 -4.79942716e-01 -7.46064850e+00 22 -1.92862128e+01 2.71837561e+01 1.60409754e+01 23 -3.27734920e+00 -3.62280709e+00 -8.30148242e+00 24 1.23063159e+01 7.88219557e+00 6.13128953e+00 25 -9.67577519e+00 -3.83914088e+00 -8.26410730e+00 26 -8.27294817e+00 1.87261494e+01 -3.60174391e+01 27 9.85378291e+00 -3.98456332e+01 1.51085931e+01 28 -9.81488489e+00 2.10967596e+01 -1.01411832e+01 29 -5.20426929e+00 1.35129169e+01 2.72300922e+01 30 -3.54966250e+00 5.13998106e+00 -5.68776455e+00 31 5.11974420e+00 -9.68416265e+00 6.13630681e+00 32 2.40113041e+01 9.66131987e+00 1.21118259e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25506== Memcheck, a memory error detector ==25506== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25506== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25506== Command: python runner2.py model_Fe_PF_chiesa_quinticsplines__MO_140444321607_001 ==25506== ==25506== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25506== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25506== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25506== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25506== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25506== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25506== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25506== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25506== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) Using Fe improved magnetic potential with 5th order knot functions ==25506== Conditional jump or move depends on uninitialised value(s) ==25506== at 0x23231CB5: compute_energy_forces (model_driver_PF_quintic_splines.F03:656) ==25506== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==25506== 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) ==25506== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==25506== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==25506== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==25506== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==25506== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==25506== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==25506== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==25506== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==25506== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==25506== ==25506== ==25506== HEAP SUMMARY: ==25506== in use at exit: 4,039,131 bytes in 5,781 blocks ==25506== total heap usage: 83,917 allocs, 78,136 frees, 46,028,289 bytes allocated ==25506== ==25506== LEAK SUMMARY: ==25506== definitely lost: 0 bytes in 0 blocks ==25506== indirectly lost: 0 bytes in 0 blocks ==25506== possibly lost: 162,278 bytes in 95 blocks ==25506== still reachable: 3,876,853 bytes in 5,686 blocks ==25506== suppressed: 0 bytes in 0 blocks ==25506== Rerun with --leak-check=full to see details of leaked memory ==25506== ==25506== For counts of detected and suppressed errors, rerun with: -v ==25506== Use --track-origins=yes to see where uninitialised values come from ==25506== ERROR SUMMARY: 2912 errors from 1 contexts (suppressed: 2379 from 148) ================================================================================ 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. === Verification check vc-memory-leak end (2017-12-16 10:03:46) === Using Fe improved magnetic potential with 5th order knot functions