[AMBER] Any tips on setting up a cluster to run amber?

From: Josh Berryman <the.real.josh.berryman.gmail.com>
Date: Wed, 5 Jun 2013 11:38:00 +0200

Hello AMBER Devs & Users:

I am speccing out a new compute lab for MSc students to use as a
sandbox-type facility to learn simulations. Of course I will use it myself
as my personal minicluster when the students are not around.

Does anyone want to comment on this rough spec which I have drawn up? Can
anyone post the documentation for any similar setup of their own?

***********

8 workstation machines, each as:

* 1 Tesla C2075 or similar GPU (worth bothering with for pmemd?)*

 16 cores (Intel are promising a die shrink this summer: should I wait for
this next gen, 'Haswell'?)

   4 GB ram

200 GB HDD for OS, scratch & swap (maybe use a solid-state drive?)

    1 monitor, 24" or so. Pref low power use for these (twisted nematic,
but without IPS, such as Dell P2412-H).

************

1 x GB ethernet switch

1 x 10TB NAS-NFS for home directories

1 x 20TB NAS-NFS to backup the first one
*************

Josh Berryman
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Received on Wed Jun 05 2013 - 03:00:02 PDT
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