Member Site Forums Rosetta 3 Rosetta 3 – Build/Install Problem with Parallel installation of Rosetta3.2 Reply To: Problem with Parallel installation of Rosetta3.2


    I have never used your job manager, so I don’t know how to debug it. The only change I can suggest is to use the full path to the executable; the one you use there is symlinked.

    It is easiest to show by example:

    10:55:52 topsail-login2 ~/mini_pure_SP/bin> ll AbinitioRelax.*
    lrwxrwxrwx 1 smlewis graduate 75 May 16 15:16 AbinitioRelax.linuxiccrelease -> ../build/src/release/linux/2.6/64/x86/icc/mpi/AbinitioRelax.linuxiccrelease
    lrwxrwxrwx 1 smlewis graduate 79 May 16 15:16 AbinitioRelax.mpi.linuxiccrelease -> ../build/src/release/linux/2.6/64/x86/icc/mpi/AbinitioRelax.mpi.linuxiccrelease

    You can try the full paths, like rosetta_source/build/src/release/linux/?????????.

    As a second problem…the Abinitio executeable doesn’t do MPI. See this thread:

    I can pass along an MPI abinitio patch if you need it; I’ll send it to the email address you registered to the forum if you want.