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Revisions №61392

branch: master 「№61392」
Commited by: Rocco Moretti
GitHub commit link: 「24d644b24f244cb6」 「№4938」
Difference from previous tested commit:  code diff
Commit date: 2020-08-28 13:13:50
linux.clang linux.gcc linux.srlz mac.clang
PyRosetta4.notebook gcc-9.gcc.python37.PyRosetta4.unit linux.clang.cxx11thread.serialization.python37.PyRosetta4.unit linux.gcc.python36.PyRosetta4.unit mac.PyRosetta.unit build.clean.debug alpine.gcc.build.debug clang-10.clang.cxx11thread.mpi.serialization.tensorflow.build.debug gcc-9.gcc.build.debug mysql postgres linux.clang.python36.build.debug linux.zeromq.debug mpi mpi.serialization linux.icc.build.debug OpenCL mac.clang.python36.build.debug build.header build.levels build.ninja_debug graphics static mac.clang.static.build.release build.xcode beautification code_quality.clang_analysis code_quality.clang_tidy code_quality.cppcheck serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.valgrind integration maintenance.documentation performance profile linux.clang.python36.release.PyRosetta4.Debug linux.clang.python38.release.PyRosetta4.Debug release.PyRosetta4.MinSizeRel ubuntu.clang.python36.release.PyRosetta4.Release ubuntu.clang.python37.release.PyRosetta4.Release release.source scientific.antibody_grafting.debug scientific.antibody_grafting scientific.enzyme_design scientific.loop_modeling_ngk_12res.debug scientific.make_fragments.debug scientific.mp_relax.debug scientific.rna_denovo_favorites linux.clang.score linux.gcc.score mac.clang.score linux.scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify linux.clang.unit.release linux.gcc.unit.release gcc-9.gcc.unit util.apps

Merge pull request #4938 from RosettaCommons/roccomoretti/grid_cache_size Fix issue with memory usage in ligand docking. There's been a number of reports of ligand docking eating up memory. Most of these can be fixed by setting -max_grid_cache_size I don't think there's a reason not to have this set to a finite value, so I'm making that change to the default. Additionally, I think the memory growth is in part due to a fix I added a while back which adds the grid center to the lookup hash string. Because the ligand center moves during docking, when the InterfaceCalculator goes to calculate final grid scores, it creates a new (used-only-once) grid set. What we can do is allow the GridManager to pull out a grid which is "close enough", which should pick up the original grid in many cases and thus not cause a grid regeneration and associate memory bloat/cache churn.

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