!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_W_PF_cubicsplines__MO_195478838873_001 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1211.68842137 Forces: 1 -1.21364706e+02 -1.52337779e+02 -1.52895118e+02 2 5.86553608e+01 2.11345414e+01 -2.22328630e+02 3 -1.61568465e+01 -1.75740075e+02 1.16251945e+02 4 -1.88807306e+02 8.09900595e+01 1.56176990e+02 5 1.01086950e+02 -1.46351629e+02 -1.24558808e+02 6 4.73515876e+01 2.64572781e+01 -7.90797407e+01 7 1.14492037e+02 -1.69222958e+02 -9.33741178e+01 8 3.44342666e+01 -7.80724932e+01 9.47291080e+00 9 -1.13450641e+02 3.11857166e+01 -2.25456878e+02 10 -5.59357646e+01 1.59197876e+02 -1.71292002e+02 11 -1.25017645e+02 2.44079860e+01 1.56975878e+02 12 -6.62198954e+01 9.38149693e+01 4.03196716e+01 13 6.52499297e+01 -8.57322386e+01 -2.72605004e+02 14 3.29785160e+01 4.95258138e+01 -5.08104822e+01 15 2.69513227e+02 -9.01134148e+01 -1.36921502e+01 16 1.65954810e+01 2.98360739e+02 2.88212361e+01 17 -1.70253174e+02 -9.10388751e+01 -3.97081346e+01 18 -4.79782457e+00 1.41573695e+02 -9.18281263e+01 19 3.32712249e+01 -2.72431782e+02 1.27207266e+02 20 -1.72309614e+02 8.92019813e+01 1.24110785e+02 21 -1.01141390e+01 -1.12743182e+02 2.08578817e+01 22 1.42449368e+02 1.10220060e+02 1.34702449e+02 23 2.23703462e+01 -1.65491942e+01 3.95029989e+01 24 1.20715336e+02 5.05871915e+01 1.05864402e+02 25 -2.48193846e+02 -1.83867157e+02 -1.95620040e+02 26 7.58586436e+01 2.73191769e+02 -1.48148706e+02 27 9.76814099e+01 -2.07193730e+02 1.76434451e+02 28 -1.98037947e+02 2.38680113e+02 2.32880253e+02 29 -2.10823781e+01 -1.12201683e+02 1.13820162e+02 30 1.07866963e+02 1.37101419e+02 5.21695481e+01 31 1.01874925e+02 -6.55807896e+01 9.50150246e+01 32 6.92961559e+01 1.33545771e+02 1.50814085e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2220.93862222 Forces: 1 8.97804700e+01 -2.00121285e+02 -8.61606853e+00 2 1.65860262e+01 3.19661292e+01 -1.90497011e+01 3 -2.64397677e+01 -5.28946896e+01 1.52529219e+02 4 -3.59393235e+01 1.42037931e+02 1.96964749e+02 5 1.65647921e+02 4.18204330e+01 -1.07512230e+02 6 -1.99963986e+02 1.85058530e+02 -2.40752490e+01 7 -9.13649325e+00 -1.68803529e+02 -8.45391823e+01 8 3.17728725e+01 -7.64518810e+01 9.65721933e+00 9 -1.90557200e+02 -4.33083459e+01 1.39054979e+01 10 -1.37042978e+02 5.54813988e+01 -5.43008197e+01 11 -1.22039134e+02 2.01559614e+01 1.66947071e+02 12 9.47112992e+01 3.92085039e+01 1.34664463e+02 13 7.17854981e+01 -1.01742412e+02 -1.84437994e+02 14 -1.19104860e+02 -2.34766552e+01 -6.57802683e+01 15 1.85467091e+02 -1.53951516e+02 9.33665601e+00 16 3.82378301e+01 1.61843486e+02 7.51228072e+01 17 5.32878378e+01 -1.76429775e+02 -4.49433314e+01 18 1.10893866e+00 1.50582025e+02 -1.00361235e+02 19 6.83888210e+01 -1.55030987e+02 9.85799862e+01 20 -5.34987090e+01 2.01046698e+02 -4.10761010e+01 21 -2.12241782e+01 -1.32321767e+01 1.54984393e+01 22 -4.79521775e+01 2.62290695e+02 1.34593208e+02 23 -1.26719968e+02 -7.91599065e+01 -1.06279427e+02 24 1.89209979e+02 5.42861716e+01 -8.01848361e+01 25 -1.34167006e+02 -2.44622142e+02 -1.98830779e+02 26 7.07164001e+01 1.55514940e+02 -1.80591977e+02 27 1.74586000e+02 -2.37072995e+02 -3.50427287e+01 28 -2.05807874e+02 2.16303286e+02 1.18730798e+02 29 -2.61944116e+01 -1.20329244e+02 1.09730239e+02 30 -5.04855789e+00 1.06433235e+02 4.81391454e+01 31 7.74624454e+01 -7.53259964e+01 6.31331712e+01 32 1.32087195e+02 9.79241122e+01 -1.19107394e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27397== Memcheck, a memory error detector ==27397== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27397== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27397== Command: python runner2.py model_W_PF_cubicsplines__MO_195478838873_001 ==27397== ==27397== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27397== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27397== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27397== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27397== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27397== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27397== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27397== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27397== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) Using W potential atomic number is: 74.000000000000000 ==27397== Conditional jump or move depends on uninitialised value(s) ==27397== at 0x23231B0F: compute_energy_forces (model_driver_PF_cubic_splines.F03:616) ==27397== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27397== 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) ==27397== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27397== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27397== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27397== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27397== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27397== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27397== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27397== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27397== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27397== ==27397== ==27397== HEAP SUMMARY: ==27397== in use at exit: 4,039,131 bytes in 5,781 blocks ==27397== total heap usage: 84,231 allocs, 78,450 frees, 46,053,088 bytes allocated ==27397== ==27397== LEAK SUMMARY: ==27397== definitely lost: 0 bytes in 0 blocks ==27397== indirectly lost: 0 bytes in 0 blocks ==27397== possibly lost: 162,278 bytes in 95 blocks ==27397== still reachable: 3,876,853 bytes in 5,686 blocks ==27397== suppressed: 0 bytes in 0 blocks ==27397== Rerun with --leak-check=full to see details of leaked memory ==27397== ==27397== For counts of detected and suppressed errors, rerun with: -v ==27397== Use --track-origins=yes to see where uninitialised values come from ==27397== ERROR SUMMARY: 3336 errors from 1 contexts (suppressed: 2379 from 147) ================================================================================ 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.