Editing Marenostrum (section)

== NWChem ==

To submit [[NWCHEM]] calculations in Marenostrum you will need to submit a .cmd file. You can automatically create the cmd file and submit the job by using the script: [[Send_mn.sh]].

You will need to copy it in your own bin and call it by typing '''send_mn.sh namefile n XX:XX:XX''', where '''n''' is the number of nodes you would like to use and '''XX:XX:XX''' the time you will allow for the job to run.

Be aware that apart from the options that appear in send.sh, more options can be described in the cmd, such as the type of job...

NWChem is quite slow, so it is recommended to use at least 64 nodes.