!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mo_PF_cubicsplines__MO_424746498193_001 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 571.611223041 Forces: 1 -6.11389939e+01 -7.48182942e+01 -7.54734139e+01 2 2.96704732e+01 9.57593062e+00 -1.12248408e+02 3 -1.30332267e+01 -9.54588751e+01 5.20289333e+01 4 -1.00927948e+02 3.34363271e+01 7.67977824e+01 5 4.91618111e+01 -7.36829625e+01 -6.24894838e+01 6 2.48447096e+01 1.34060061e+01 -3.99717154e+01 7 5.77771106e+01 -8.33877021e+01 -4.52560643e+01 8 1.93974540e+01 -3.83265844e+01 8.89026287e+00 9 -5.74865137e+01 1.66765143e+01 -1.11035301e+02 10 -2.68318565e+01 7.99559985e+01 -8.46147611e+01 11 -6.11605572e+01 1.59975964e+01 7.30973034e+01 12 -3.42667039e+01 4.72287935e+01 1.91228299e+01 13 3.93018560e+01 -4.00017735e+01 -1.32932770e+02 14 1.64141326e+01 2.15387718e+01 -2.28132702e+01 15 1.34392538e+02 -4.52258760e+01 -1.94474754e+01 16 7.34580131e+00 1.49553058e+02 1.11377871e+01 17 -9.78904010e+01 -6.36831725e+01 -4.18634220e+01 18 -1.99153384e+00 6.73200952e+01 -1.24532080e+01 19 4.22681832e+01 -1.16080420e+02 7.22048732e+01 20 -8.13194060e+01 5.25493263e+01 6.26712970e+01 21 -7.34007879e+00 -5.38413376e+01 1.15091392e+01 22 7.21004606e+01 5.22448842e+01 6.52135786e+01 23 1.09685637e+01 -8.65627337e+00 2.01001111e+01 24 5.02502279e+01 2.26070750e+01 4.15938304e+01 25 -1.23648319e+02 -8.85709985e+01 -9.55432407e+01 26 3.63661588e+01 1.35612801e+02 -7.37825612e+01 27 4.76963529e+01 -1.04713878e+02 8.59897192e+01 28 -9.76084780e+01 1.17072496e+02 1.15036918e+02 29 -1.57729979e+01 -5.60137276e+01 6.06564006e+01 30 5.62506526e+01 7.30382584e+01 2.94055373e+01 31 5.14075464e+01 -3.23054737e+01 4.87578852e+01 32 3.48029817e+01 6.69534153e+01 7.57109049e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1069.2676202 Forces: 1 4.32712846e+01 -9.83364387e+01 -2.04397889e+00 2 1.00759502e+01 1.60744846e+01 -1.17130520e+01 3 -2.06277833e+01 -3.26355943e+01 7.07706145e+01 4 -2.48339187e+01 6.42556959e+01 9.83053186e+01 5 8.14222379e+01 1.91120842e+01 -5.29529143e+01 6 -9.79185885e+01 9.17876966e+01 -1.29319501e+01 7 9.51383463e+00 -8.24630031e+01 -2.74148045e+01 8 1.88724281e+01 -3.81597693e+01 8.38584373e+00 9 -9.53591373e+01 -2.00510849e+01 8.85107104e+00 10 -6.52475849e+01 2.86059741e+01 -2.61627275e+01 11 -5.99597942e+01 1.43367986e+01 7.85362033e+01 12 4.35097059e+01 2.03825860e+01 6.45818218e+01 13 4.41237948e+01 -4.86146512e+01 -8.75528603e+01 14 -5.73845488e+01 -1.51162260e+01 -2.91922558e+01 15 9.27000055e+01 -7.66217268e+01 -8.95338876e+00 16 1.90038102e+01 8.01954650e+01 3.48796221e+01 17 -2.76023305e+01 -5.31446114e+01 -6.88901438e+01 18 1.30190187e+00 7.20447932e+01 -1.46367379e+01 19 6.13100571e+01 -5.53381969e+01 5.67912272e+01 20 -2.15333222e+01 1.09885819e+02 -2.09007523e+01 21 -1.32564958e+01 -2.28233148e+00 9.05040764e+00 22 5.49421689e+00 1.01302160e+02 5.84684404e+01 23 -7.49405813e+01 -3.78617932e+01 -4.41629574e+01 24 8.30137974e+01 2.37805026e+01 -5.07678305e+01 25 -6.59286039e+01 -1.20350533e+02 -9.77910885e+01 26 4.70386204e+01 6.20021520e+01 -9.15562540e+01 27 8.47272274e+01 -1.20277321e+02 -2.00353479e+01 28 -9.94855763e+01 9.25890867e+01 6.87554104e+01 29 -1.80934366e+01 -6.06994218e+01 5.89281244e+01 30 -6.97034006e+00 5.30821443e+01 2.45021014e+01 31 3.78054717e+01 -3.71016005e+01 3.21939604e+01 32 6.59576980e+01 4.96168608e+01 -5.34112231e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26384== Memcheck, a memory error detector ==26384== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26384== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26384== Command: python runner2.py model_Mo_PF_cubicsplines__MO_424746498193_001 ==26384== ==26384== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26384== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26384== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26384== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26384== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26384== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26384== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26384== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26384== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) Using Mo potential atomic number is: 42.000000000000000 ==26384== Conditional jump or move depends on uninitialised value(s) ==26384== at 0x23231B0F: compute_energy_forces (model_driver_PF_cubic_splines.F03:616) ==26384== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==26384== 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) ==26384== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==26384== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==26384== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==26384== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==26384== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==26384== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==26384== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==26384== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==26384== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==26384== ==26384== ==26384== HEAP SUMMARY: ==26384== in use at exit: 4,039,131 bytes in 5,781 blocks ==26384== total heap usage: 83,380 allocs, 77,599 frees, 45,983,542 bytes allocated ==26384== ==26384== LEAK SUMMARY: ==26384== definitely lost: 0 bytes in 0 blocks ==26384== indirectly lost: 0 bytes in 0 blocks ==26384== possibly lost: 162,278 bytes in 95 blocks ==26384== still reachable: 3,876,853 bytes in 5,686 blocks ==26384== suppressed: 0 bytes in 0 blocks ==26384== Rerun with --leak-check=full to see details of leaked memory ==26384== ==26384== For counts of detected and suppressed errors, rerun with: -v ==26384== Use --track-origins=yes to see where uninitialised values come from ==26384== ERROR SUMMARY: 3310 errors from 1 contexts (suppressed: 2378 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.