AMBER Archive (2007)

Subject: RE: AMBER: Error - must define AMBERHOME environment variable

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Mar 26 2007 - 11:56:25 CST

Dear Bertrand,
 
If you notice these differences are all in the last decimal place I.e.:
 
< 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062
and
> 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.061

Hence you are fine.
 
With regards to g95 on sgi_altix I have never tried this. And on an
expensive machine like an SGI_ALTIX it is probably not advisable to try to
use something like g95 where you will get lower performance. What is the
compiler problem you seeing and what version of the compiler do you have?
 
Note, there are several Amber 9 bug fixes aimed at working around Intel
compiler bugs so it is worth trying these. Failing that please let me know
the OS version, machine specs, compiler version etc and myself or Roberto
Gomperts of SGI should be able to help you.
 
All the best
Ross
 
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|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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available on request |

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From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
bertrand russell
Sent: Monday, March 26, 2007 10:13
To: amber_at_scripps.edu
Subject: Re: AMBER: Error - must define AMBERHOME environment variable

Feeling very sorry to commit the same mistake.

My test_failures.diff file is with this mail.

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