Jaguar

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Jaguar is designed to increase the speed of ab initio calculations in order to accelerate basic and applied research projects and to enable calculations at a higher level of theory. Jaguar's speed and power make it possible to study larger systems than ever before, or to study many more systems than previously possible, within a reasonable timeframe.

Jaguar now uses Maestro as a common graphical user interface. To find out more, please refer to "schrodinger" within MSI software webpage

SW Documentation: 
  • To run this software interactively in a Linux environment run the commands:

    module load schrodinger 
    
    maestro

    To run Jaguar from the command line type:

    jaguar run filename.in   

    the input filename needs the suffix *.in; for example,

    filename.in
    To submit Jaguar jobs to the queue please use the qjag script in the VWL,

          qjag [options] filename

          [options]:

          -h prints the help menu

          -e [never] email notification (options: end or never)

          -m [300mb] amount of memory (append with mb of gb; ###mb)

          -r [yes] submit the job? (options: yes or no)

          -t [5:00:00] the amount of wall clock time (format: hh:mm:ss)

          When using the qjag script the filename suffix .in is not required.

      Sample files

      On Calhoun/Itasca; sample input and output files can be copied from

        /soft/schrodinger/[version]/jaguar-v[jaguar version]/samples

          Documentation can be found in the help menu in Maestro.

         

        Short Name: 
        jaguar
        SW Module: 
        schrodinger
        Service Level: 
        Minimal
        SW Category: