CCL: Hardware suggestions for CPMD calculations
- From: Simon Halstead <joyjoyhappyjoy(0)yahoo.co.uk>
- Subject: CCL: Hardware suggestions for CPMD calculations
- Date: Fri, 12 Nov 2010 05:12:51 +0000 (GMT)
Sent to CCL by: Simon Halstead [joyjoyhappyjoy!A!yahoo.co.uk]
Dear CCLers,
I am starting a new research project which will require CPMD calculations.
However, my current cluster is not especially powerful and I feel it will not be
up to the task. So, I am looking to buy and build a new machine. I have very
little experience with running CPMD, so I am not sure about what kind of
hardware requirements it has.
I am planning to run CPMD calculations with something on the order of 200 to 400
relatively light atoms, primarily C, H and O. I do not need to run large
quantities of simulations, and would be perfectly happy with only being able to
run one simulation at a time as long as it is within a reasonable time scale.
With this in mind, does anybody have any suggestions about what hardware I
should be looking to use, especially which CPU? Also, would should be my primary
concern with the cluster? I am currently assuming that the most important thing
will be large quantities of RAM for each CPU...
Any help or advice is appreciated.
Regards,
Simon Halstead