Abinit on the Cray XT 5 platform (@CSCS)

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
Martin
Posts: 16
Joined: Tue Jan 19, 2010 2:31 pm
Location: Zurich, Switzerland
Contact:

Abinit on the Cray XT 5 platform (@CSCS)

Post by Martin » Fri Jul 08, 2011 12:02 pm

Dear ABINITers,

I am constantly having problems running ABINIT on the Cray XT 5 platform (Swiss National Supercomputing Centre, CSCS).

Does any have a set of built / compiler options / slurm job scripts that work? Does anyone run ABINIT on Rosa at CSCS (Switzerland)?

More precisely one specific problem is:
Although there should be 8 GB of RAM per node, I am getting out of memory errors during the screening calculations. How can I reduce memory needs or increase the available RAM to prevent this?

Best regards,
Martin

Locked