AMBER Archive (2004)

Subject: Re: AMBER: recovering total force array

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 12 2004 - 11:13:57 CST

On Thu, Mar 11, 2004, Dave S Walker wrote:

> I've been trying (with no success) to figure out how to output the
> total force array from runmd.f when running sander parallel. It looks
> like fdist() in parallel.f would do the trick, but I haven't been able to
> access it without sander freezing on me when I run it (compiles fine). Is
> there a simple way to resolve this problem?

I don't think the mailing list is going to be of much help here, given the
limited amount of information you provide. It sounds like you modified
the code somehow(?), and then it freezes. This is not much to go on.

To output forces to a disk file, you will probably need an mpi_allreduce
inside fdist() to make sure that all the forces get to the master processor,
so that they can be written out. If you have already done that, and it
doesn't work, you can hone and exercise your debugging skills :-)

...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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