AMBER Archive (2004)

Subject: RE: AMBER: Changing MAXPR in Amber 8?

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Jun 18 2004 - 14:23:33 CDT

Dear Robyn,

In sander v8.0 memory allocation is now done dynamically instead of
statically and so the setting of values such as MAXPR in sizes.h is now no
longer necessary.

I suspect that the error you are getting could be related to the use of a
cut off. If your cut off is too large, and your system is big, then the
number of pairs that need to be calculated will exceed what can be stored in
a 32bit integer (2.147x10^9). Are you running on a 32 bit machine? How big
is your system? And what value are you using for the cut off?

Also can you post your input and output files so that we can see what the
error may be.

All the best
Ross

/\
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|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of Robyn Ayscue
> Sent: 18 June 2004 12:08
> To: amber_at_scripps.edu
> Subject: AMBER: Changing MAXPR in Amber 8?
>
> All,
>
> Hi! I'm using Sander in Amber 8, and I want to
> increase the MAXPR in the sizes.h file to correct an
> EWALD BOMB error I've been getting with one of my
> molecular dynamics runs. However, when I cat the
> sizes.h file, there is no MAXPR tag mentioned there.
> Does anyone know of any idea to remedy this? Thanks
> for your time!
>
> Yours,
> Robyn Ayscue
>
>
>
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