Minnesota Supercomputing Institute
2019.1, 2011.1, 2012, 2013.1, 2013.3, 2016.2, 2016.4, 2017.2, 2017.3, 2019.4, 2017.4, 2019.3, 2018.4, 2021.1, 2018.1, 2020.4, 2021.3, 2018.3
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
To run Jaguar from the command line type:
jaguar run filename.in
the input filename needs the suffix *.in; for example,
qjag [options] filename
-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
Documentation can be found in the help menu in Maestro.