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Дата изменения: Tue Oct 28 10:16:50 2008
Дата индексирования: Mon Oct 1 20:55:37 2012
Кодировка:
Marek Checinski

PC-Gamess/FireFly Queueing Script for Linux

  • ScriptV1.1 "Run a Joblist"

    • HOW TO:

    - chmod u+x SCRIPT-NAME (only at first time)
    - specify directories in SCRIPT-NAME (dir for pcg-binaries, basis sets, input-files)

    - create QUEUE-FILE (UNIX ANSI Textfile, Format: "SUBDIR INPUT-NAME [external basis]" ): i.e.

    Test/Start CH4-test ahs-ptm3
    Test benzene-a cc-pVDZ-dk
    Test/Start SiH4-6N31-pd
    BLANK LINE

    - nohup SCRIPT-NAME QUEUE-FILE & ("nohup .. &" start script independent in background, logout possible !)

    - with cat [.../]QUEUE-FILE.out you get a status-report.