RE: AMBER: Installation problem. .

From: Ross Walker <>
Date: Wed, 15 Jun 2005 09:46:25 -0700

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

|\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 Wed Jun 15 2005 - 17:53:00 PDT
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