error when using script best_ifaceE.py

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    • #3470
      Anonymous

        Hi I have output my ligand-docked pdbs in silent out as both pdbs and in binary but regardless when I run the script to identify the top 10 percent based on IF delta score I get the following error.

         

        FILE]: src/protocols/jd2/AtomTreeDiffJobInputter.cc

        [LINE]: 132

        [START_MESSAGE]

        [ ERROR ] UtilityExitException

        ERROR: No valid input structures found for AtomTreeDiff file.

         

         

         

        [END_MESSAGE]

        [END_CRASH_REPORT]

         

        ##############################################################################################################

        #

        # Rosetta crash log. Please submit the contents of this file to http://crash.rosettacommons.org/

        # or use the script Rosetta/main/source/scripts/python/public/report_crashes.py

        #

         

        [START_CRASH_REPORT]

        [ROSETTA_VERSION]: 2020.08+release.cb1caba

        [COMMIT_DATE]: 2020-02-22T18:49:33.865989

        [APPLICATION]: /share/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/bin/extract_atomtree_diffs.mpi.linuxgccrelease

        [MODE]: Release

        [EXTRAS]: mpi (OpenMPI 3.1.3) 

        [OS]: GNU/Linux

        [COMPILER]: GCC version “4.8.5 20150623 (Red Hat 4.8.5-39)”

        [STDLIB]: libstdc++ version 20150623

        [START_OPTIONS]

         -in:path:database=/share/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/database/ -in:file:s=silent.out -in:file:extra_res_fa=VK5.params

         

        [END_OPTIONS]

         

        [START_BACKTRACE]: RAW_LIBC

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libcore.6.so(backtrace_string(int)+0x3a) [0x2aaab4942aba]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libutility.so(utility::excn::Exception::Exception(char const*, int, std::string const&)+0x51) [0x2aaab9be84c1]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libutility.so(utility::exit(char const*, int, std::string const&, int)+0xa5) [0x2aaab9c90e85]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libprotocols.1.so(protocols::jd2::AtomTreeDiffJobInputter::fill_jobs(protocols::jd2::JobsContainer&)+0xa97) [0x2aaab42781d7]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libprotocols.1.so(protocols::jd2::JobDistributor::get_job_list_from_job_inputter()+0xce) [0x2aaab428ca1e]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libprotocols.1.so(protocols::jd2::JobDistributor::init_jd()+0x169) [0x2aaab428cce9]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libprotocols.1.so(protocols::jd2::JobDistributor::JobDistributor()+0xc3) [0x2aaab4291513]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libprotocols.1.so(protocols::jd2::FileSystemJobDistributor::FileSystemJobDistributor()+0x14) [0x2aaab4280f64]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libprotocols.1.so(protocols::jd2::JobDistributorFactory::create_job_distributor()+0x280) [0x2aaab42924f0]

        /home/export/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/build/src/release/linux/3.10/64/x86/gcc/4.8/mpi/libprotocols.1.so(protocols::jd2::JobDistributor::get_instance()+0xd4) [0x2aaab428ae54]

        /share/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/bin/extract_atomtree_diffs.mpi.linuxgccrelease() [0x404927]

        /lib64/libc.so.6(__libc_start_main+0xf5) [0x2aaabc06b545]

        /share/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/bin/extract_atomtree_diffs.mpi.linuxgccrelease() [0x40503c]

         

        [END_BACKTRACE]

         

        [FILE]: src/protocols/jd2/AtomTreeDiffJobInputter.cc

        [LINE]: 132

        [START_MESSAGE]

        [ ERROR ] UtilityExitException

        ERROR: No valid input structures found for AtomTreeDiff file.

         

         

         

        [END_MESSAGE]

        Can anyone help me troubleshoot this?

         

        Thanks!!

         

        Keith

      • #15343
        Anonymous

          This is the input command…

          /share/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/bin/extract_atomtree_diffs.mpi.linuxgccrelease -database /share/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/database/ -extra_res_fa VK5.params -s silent.out -tags $(/share/apps/rosetta3.12/rosetta_src_2020.08.61146_bundle/main/source/src/apps/public/ligand_docking/best_ifaceE.py -n 10 silent.out)

          it is executed in the directory with the silent.out file 

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