Minnesota Supercomputing Institute
2019.3
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Friday, October 8, 2021
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
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
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.
On 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.