RE: AMBER: amber compilation on SGI ALTIX 350 (TEST FAILD)

From: Ross Walker <>
Date: Fri, 9 Sep 2005 10:37:30 -0700

Hi Anthony

> Today I compile AMBER on a SGI ALTIX 350. I patch the source with the
> bugfix.all but one of the patch could not be apply because
> the file could not
> be found and ask for a file to apply the patch (Bugfix 50).
> When I test the
> serial compilation o have the fallowing errors, I paste the
> massage and the
> diff file. The errors are crytical???? How to resolve the problems???

The erros you see are all just minor roundoff due to different orders of
execution, slightly different floating point behaviour etc. on different
machines. This is a common problem and is no cause for alarm. The
differences are minor and only in the last decimal place so there is no need
to worry about things.

The problem with bugfix50 is due to it having been added to the bugfix.all
file without the full path being added -> my mistake. I will correct it on
the website. For the moment you can download bugfix.50 on it's own, move it
to $AMBERHOME/src/sander/ and then apply it yourself.

All the best

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- |
| | PGP Key available on request |

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Received on Fri Sep 09 2005 - 18:53:00 PDT
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