Member Site Forums Rosetta 3 Rosetta 3 – General mpi / jd2 with AbinitioRelax and relax (3.2) Reply To: mpi / jd2 with AbinitioRelax and relax (3.2)


    There is an MPI-capable abinitio relax application for Rosetta3.2, activated by using the “minirosetta” application, using the “broker” flag.

    There is a not-MPI-capable abinitio/relax application at AbinitioRelax.

    There is not speed benefit to running in MPI; the only benefits are organizational (you can get all your output in one folder) and sysadmin (your sysadmin might force you to use MPI).

    I can also hand you a patch to 3.1 (not 3.2) which crams the AbinitioRelax executeable into MPI compatibility.

    Compiling in MPI is simple with respect to rosetta: you just add extras=mpi to your scons command line.

    Condor can be used for running parallel jobs. How to do so is a question for condor, not a question for Rosetta. Some of the Rosetta labs (not mine) do use condor, so Rosetta is compatible with it.