AMBER Archive (2004)

Subject: RE: AMBER: What happen when sander reads charge increments from cpin file?

From: Ross Walker (
Date: Wed Jul 21 2004 - 15:41:45 CDT

Dear Yongzhi

> file: 3BTA_PH.cpin". I monitored the nodes and found
> that each processor was "busy". I waited for a long
> time but got no result so I had to kill this job. From
> the output file for this job, I got these messages:

You should really do this without MPI first of all, it will make debugging
much much easier. Have you tried it with a single cpu?

Can you also post the relevant files, your output file, cpin file, mdin file

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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