AMBER Archive (2009)

Subject: RE: [AMBER] Parallel sander & polarisability

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu Oct 29 2009 - 12:00:13 CDT

Dear Thomas,

> My Amber (and all mentioned versions of sander and chamber) is actually
> some
> approx. 1 month old checkout of the amber11 cvs. The prmtop files are
> generated
> via chamber (which I costumised to translate polarisabilities).

All questions concerning development versions of AMBER should be directed to
the developers mailing list. See http://lists.ambermd.org/

Please try this with the release version of AMBER 10 with all bug fixes and
confirm if you see the same problems. Additionally please make sure that all
the test cases pass in parallel. In particular tests such as
$AMBERHOME/test/dna_pol which uses ipol=1.

On 2 processors this test works fine on my machine with both AMBER 10 and
the current AMBER 11 cvs tree.

All the best
Ross

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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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