!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_V_PF_cubicsplines_derletnguyenmanhdudarev__MO_683890323730_001 Supported species : V random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = V (Configuration in file "config-F-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47.1513293934 Forces: 1 -1.85473388e+01 -1.72417179e+01 -2.97013671e+01 2 1.06838379e+00 1.01377014e+01 -2.35495053e+01 3 1.87512402e+01 -3.20569171e+01 1.01723180e+01 4 -2.66430492e+01 2.66520512e+01 1.24209913e+01 5 1.96763943e+00 -1.78199529e+01 -1.10002144e+01 6 1.20457629e+01 7.26396465e+00 -1.37411960e+01 7 9.85738911e+00 -1.83723346e+01 3.27451746e+00 8 -1.10681616e+01 -2.74493201e+01 -2.35673857e+00 9 -1.57767041e+01 -1.47095964e+01 -2.42604133e+01 10 1.46072826e+00 2.33463825e+01 -1.45619424e+01 11 -6.61937964e+00 -5.74403909e-01 1.75951386e+01 12 -1.44906490e+01 1.71493696e+01 1.25153261e+01 13 1.17923566e-01 -7.85164252e+00 -3.65672561e+01 14 1.33735673e+01 1.93492105e+01 -1.67481401e+01 15 3.85723113e+01 -1.65574198e+01 -4.48591639e+00 16 -1.40499687e+01 3.28836929e+01 8.43634784e+00 17 -1.91416247e+01 -1.31151965e+01 2.27912671e+00 18 8.82626281e+00 1.65326575e+01 -6.89552633e+00 19 5.78497532e+00 -2.66326972e+01 1.44862648e+01 20 -1.72710327e+01 1.17419715e+01 1.38069653e+01 21 -1.89413477e-01 -8.49192161e+00 2.95141127e-01 22 1.64685241e+01 2.56259226e+00 8.25190495e+00 23 1.26817049e+00 -1.57515458e+00 2.21456666e+00 24 7.68106044e+00 7.42407468e+00 1.05232485e+01 25 -2.94784073e+01 -2.53998999e+01 -2.96085981e+01 26 2.03160360e+01 3.00403405e+01 -2.28633504e+01 27 2.90879660e+01 -3.71747922e+01 3.57128187e+01 28 -4.17431087e+01 3.59766394e+01 2.44378547e+01 29 -1.34945719e+01 -5.30053504e-01 1.94906230e+01 30 1.71005455e+01 1.64792798e+01 1.04454474e+01 31 1.49040603e+01 -3.83985146e+00 1.74285681e+01 32 9.86086313e+00 1.18529440e+01 1.25529954e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = V (Configuration in file "config-T-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 177.709897594 Forces: 1 1.01304647e+01 -2.04785085e+01 -1.97097068e+01 2 -5.11247228e+00 1.48156631e+01 1.58855744e-02 3 2.59144515e+01 -1.39549871e+01 1.69238789e+01 4 -1.64505913e+00 3.76298786e+01 1.49358598e+01 5 3.81722615e+00 -1.95446365e+01 -8.31607286e-01 6 -1.67092336e+01 3.17879483e+01 -1.15542708e+01 7 -1.32574525e+01 -5.44099603e+00 1.10019313e+01 8 -1.23940357e+01 -2.69165647e+01 -3.43188695e+00 9 -1.08031562e+01 -3.98197270e+01 -2.00218885e+00 10 7.80921009e+00 1.58101046e+01 -4.37906418e+00 11 -7.15347516e+00 -9.66515549e-01 1.97965934e+01 12 2.44434200e+01 5.42650002e+00 2.96462133e+01 13 2.28368352e+00 -1.27806645e+01 -1.99220092e+01 14 -2.58927758e+01 1.36826184e+01 -3.73174801e+01 15 2.12687636e+01 -3.09273124e+01 -1.91719242e-01 16 -1.87199308e+01 2.35177094e+01 9.88198553e+00 17 4.15465507e+00 -1.83472422e+01 7.58977124e-01 18 1.09514193e+01 1.87110495e+01 -7.51747232e+00 19 8.99272906e+00 -1.83862113e+01 9.68657041e+00 20 -4.45805537e+00 3.03683581e+01 -2.26676544e+00 21 -3.23264397e+00 3.65130225e+00 2.02690622e-01 22 -5.84334028e+00 2.36621583e+01 1.22257943e+01 23 -1.97722828e+01 -1.35248536e+01 -8.05993248e+00 24 1.49799260e+01 1.41726068e+01 -1.66962158e+01 25 -1.49677204e+01 -3.18674725e+01 -2.95054666e+01 26 2.23630900e+01 1.39364033e+01 -2.71326036e+01 27 3.44670554e+01 -4.21867565e+01 8.31106347e+00 28 -4.02954189e+01 3.33288499e+01 7.11303925e+00 29 -1.54523643e+01 -2.85533863e+00 1.86863124e+01 30 -1.73399362e+00 7.88009924e+00 1.86322601e+01 31 1.01747603e+01 -5.46324095e+00 1.30348763e+01 32 1.56925563e+01 1.50797781e+01 -3.35541912e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18526== Memcheck, a memory error detector ==18526== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==18526== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==18526== Command: python runner2.py model_V_PF_cubicsplines_derletnguyenmanhdudarev__MO_683890323730_001 ==18526== ==18526== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==18526== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==18526== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==18526== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18526== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18526== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18526== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18526== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18526== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) Using V potential atomic number is: 23.000000000000000 ==18526== Conditional jump or move depends on uninitialised value(s) ==18526== at 0x23231B0F: compute_energy_forces (model_driver_PF_cubic_splines.F03:616) ==18526== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==18526== 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) ==18526== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==18526== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==18526== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==18526== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==18526== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==18526== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==18526== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==18526== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==18526== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==18526== ==18526== ==18526== HEAP SUMMARY: ==18526== in use at exit: 4,044,632 bytes in 5,787 blocks ==18526== total heap usage: 56,777 allocs, 50,990 frees, 43,903,197 bytes allocated ==18526== ==18526== LEAK SUMMARY: ==18526== definitely lost: 0 bytes in 0 blocks ==18526== indirectly lost: 0 bytes in 0 blocks ==18526== possibly lost: 162,278 bytes in 95 blocks ==18526== still reachable: 3,882,354 bytes in 5,692 blocks ==18526== suppressed: 0 bytes in 0 blocks ==18526== Rerun with --leak-check=full to see details of leaked memory ==18526== ==18526== For counts of detected and suppressed errors, rerun with: -v ==18526== Use --track-origins=yes to see where uninitialised values come from ==18526== ERROR SUMMARY: 2996 errors from 1 contexts (suppressed: 2387 from 159) ================================================================================ 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.