AMBER Archive (2005)

Subject: RE: AMBER: Installation problem. .

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Jun 15 2005 - 11:46:25 CDT

Dear all,

> then edit config.h:
> Optimization recommended for athlon 64 CPUs are '-O3 -ip -xW'
> '-xW' turns on specific optimizations for Intel pentium4s and
> compatible

Be careful using -xW with Amber 8. There are several routines I have come
accross that this causes problems with. Specifically it can give incorrect
answers. This is especially true if you are doing simulations involving
extra points or polarisation...

If you add this option test the code VERY thoroughly. These issues will be
fixed in Amber v9.

All the best
Ross

/\
\/
|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu