using i-PI with in multiple nodes on HPC

[saeedp...@gmail.com]

Hello.

I would like to use i-PI and LAMMPS for my calculation.

I have a problem about using these packages in multiple nodes on HPC.

I could find this from mailing list :

"Hi, this is discussed quite in detail in the manual. 

Submitting calculations on HPC is a bit of a pain. You typically need a bit of bash magic in the submit script. 

Fitst, you need to determine the node on which i-PI will run, and pick the IP of the interface of that node. This is made harder by the fact you often have multiple network cards, but usually it's not too bad to understand which is the right one. 

Then, you need to make sure that within i-PI the socket will be open on an inet port, using that IP address. So you typically sed -i 's/address> .* </address> $LOCALIP </' input.xml, or similar.

Finally, you need to launch the driver code (LAMMPS, MB-POL, whatever) specifying that it should connect to said IP and on the appropriate port.

Never found a case in which I couldn't get it to work, but it's far from ideal, which is why we're working on a MPI communicator mechanism."

Still it is not clear for me what I have to do !

Can you please send me one job submission file or some tutorial if you have ?

Thanks for your attention in advance.

Best,

Saeed.

[venkat kapil]

Please find attached "submit.sh" which basically runs i-PI with VASP on 12 nodes. You can adapt it according to your need. As you can see you need to dynamically updated the HOSTNAME in the i-PI and force provider input files. Let me know if you have any question.