Rosetta Crash Log: 2022.11+release.512e589 - ligand_dock.mpi.linuxgccrelease

[START_CRASH_REPORT] [ROSETTA_VERSION]: 2022.11+release.512e589 [COMMIT_DATE]: 2022-03-14T17:54:23.772418 [APPLICATION]: /mnt/hpc/software/apps/rosetta.source.release-314/main/source/bin/ligand_dock.mpi.linuxgccrelease [MODE]: Release [EXTRAS]: mpi (OpenMPI 3.1.4) [OS]: GNU/Linux [COMPILER]: GCC version '7.3.1 20180303 (Red Hat 7.3.1-5)' [STDLIB]: libstdc++ version 20180303 [START_OPTIONS] -in -in:file -in:file:s=/mnt/hpc/home/zhengpu/srb/rosetta/dock/1wcg_input.pdb -in:file:native=/mnt/hpc/home/zhengpu/srb/rosetta/dock/1wcg_A_0009.pdb -in:file:extra_res_fa=/mnt/hpc/home/zhengpu/srb/rosetta/dock/LIG.params -out -out:nstruct=10 -out:pdb -out:mute=core.util.prof core.io.database -out:file -out:file:renumber_pdb -run:preserve_header -packing -packing:no_optH -packing:ex1 -packing:ex2 -packing:ex1aro -docking -docking:randomize2 -docking:uniform_trans=5 -docking:ligand -docking:ligand:minimize_ligand -docking:ligand:harmonic_torsions=10 -docking:ligand:start_from=-0.834 1.485 0.501

[END_OPTIONS]

/mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libutility.so(backtrace_string(int)+0x39) [0x2b620558ddd9] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libutility.so(utility::excn::Exception::Exception(char const*, int, std::string const&)+0x51) [0x2b62054ef181] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libcore.3.so(core::scoring::sasa::get_legrand_2way_orientation(numeric::xyzVector const&, numeric::xyzVector const&, int&, int&, int&, int&, double)+0x333) [0x2b6201d139d3] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.3.so(protocols::vardist_solaccess::VarSolDRotamerDots::get_atom_overlap_masks(protocols::vardist_solaccess::VarSolDRotamerDots const&, unsigned long, unsigned long, double&, unsigned long&, unsigned long&) const+0xb5) [0x2b61fd0b4035] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.3.so(protocols::vardist_solaccess::VarSolDRotamerDots::overlap_atoms(protocols::vardist_solaccess::VarSolDRotamerDots const&, unsigned long, unsigned long, utility::vector1<utility::vector1<ObjexxFCL::ubyte, std::allocatorObjexxFCL::ubyte >, std::allocator<utility::vector1<ObjexxFCL::ubyte, std::allocatorObjexxFCL::ubyte > > >&, utility::vector1<utility::vector1<ObjexxFCL::ubyte, std::allocatorObjexxFCL::ubyte >, std::allocator<utility::vector1<ObjexxFCL::ubyte, std::allocatorObjexxFCL::ubyte > > >&) const+0x42) [0x2b61fd0b40d2] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.3.so(protocols::vardist_solaccess::VarSolDRotamerDots::intersect_residues(protocols::vardist_solaccess::VarSolDRotamerDots&)+0x911) [0x2b61fd0bb631] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.3.so(protocols::vardist_solaccess::VarSolDistSasaCalculator::recompute(core::pose::Pose const&)+0x873) [0x2b61fd0bc293] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols_a.6.so(core::pose::metrics::StructureDependentCalculator::get(std::string const&, basic::MetricValueBase&, core::pose::Pose const&)+0x20) [0x2b61f7ffaf20] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libcore.3.so(core::pose::metrics::PoseMetricContainer::get(std::string const&, std::string const&, basic::MetricValueBase&, core::pose::Pose const&)+0x36) [0x2b6202c7e556] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.3.so(protocols::simple_pose_metric_calculators::BuriedUnsatisfiedPolarsCalculator::calculate_sasa(core::pose::Pose const&, core::id::AtomID_Map&, utility::vector1<double, std::allocator >&) const+0x748) [0x2b61fcb8e048] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.3.so(protocols::simple_pose_metric_calculators::BuriedUnsatisfiedPolarsCalculator::recompute(core::pose::Pose const&)+0xe51) [0x2b61fcb93d21] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols_h.5.so(protocols::ligand_docking::count_buried_unsat_Hbonds(core::pose::Pose const&)+0xd1) [0x2b61f8f827d1] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols_h.5.so(protocols::ligand_docking::LigandDockProtocol::append_ligand_docking_scores(core::pose::Pose const&, core::pose::Pose const&, std::shared_ptr<core::scoring::ScoreFunction const>, std::map<std::string, double, std::lessstd::string, std::allocator<std::pair<std::string const, double> > >&, std::shared_ptr<protocols::toolbox::match_enzdes_util::EnzConstraintIO const>) const+0x542) [0x2b61f8f855f2] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols_h.5.so(protocols::ligand_docking::LigandDockMain::apply(core::pose::Pose&)+0x361) [0x2b61f8f37e01] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.1.so(protocols::jd2::JobDistributor::run_one_job(std::shared_ptrprotocols::moves::Mover&, long, std::string&, std::string&, unsigned long&, unsigned long&, bool)+0xc81) [0x2b61ff16abb1] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.1.so(protocols::jd2::JobDistributor::go_main(std::shared_ptrprotocols::moves::Mover)+0x118) [0x2b61ff16c858] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols.1.so(protocols::jd2::MPIWorkPoolJobDistributor::go(std::shared_ptrprotocols::moves::Mover)+0x2f6) [0x2b61ff1b3a86] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/build/src/release/linux/3.10/64/x86/gcc/7/mpi/libprotocols_h.5.so(ligand_dock_main()+0x467) [0x2b61f8f31c77] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/bin/ligand_dock.mpi.linuxgccrelease() [0x402f91] /lib64/libc.so.6(__libc_start_main+0xf5) [0x2b6208dab3d5] /mnt/hpc/software/apps/rosetta.source.release-314/main/source/bin/ligand_dock.mpi.linuxgccrelease() [0x403415]

[END_BACKTRACE]

[START_MESSAGE] NANs occured in sin_cos_range!

[END_MESSAGE] [END_CRASH_REPORT]

解决此问题的建议：

1. 检查输入文件是否正确，确保输入文件中没有不合理的数据。

2. 尝试使用不同的参数或算法来运行程序，以确保程序的正确性。

3. 检查程序的代码，查找可能导致NANs的计算或变量操作。

4. 如果以上方法都无法解决问题，可以向Rosetta官方提交问题报告，以获得更多的帮助和支持。