Re: AMBER: PKa calculation

From: David A. Case <case.scripps.edu>
Date: Tue, 12 Feb 2008 09:15:55 -0800

On Tue, Feb 12, 2008, Wang, Xuelin wrote:
>
> set MPIRUN="pam -g 1 mpichp4_wrapper"

I'm not familiar with this syntax, but you need to make sure that you are
asking for the correct number of processes.

> $MPIRUN $AMBER9 -ng 2 -groupfile d2c_groupfile.1

> Error: specified more groups ( 2 ) than the number of processors (
> 1 ) !

This is pretty clear: the system thinks you only asked for one process, but
you need at least as many processes as groups. So, check your MPIRUN setting.

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Feb 13 2008 - 06:07:30 PST
Custom Search