RE: AMBER: thermodynamic integration with Amber9

From: Ross Walker <>
Date: Thu, 2 Oct 2008 08:24:01 -0700

Hi Sadhna,

> Error: specified more groups ( 2 ) than the number of
> processors ( 1 ) !
> inspite of specifying 2 processors through -np 2 option
> I am not sure where I am going wrong. If anyone can give some hints that
> would be great.

Are you using sander.MPI as the executable? You must do this which means you
must have compiled the parallel version of the code. So you would do
something like:

mpirun -np 2 $AMBERHOME/exe/sander.MPI .....

Also did you run the parallel test cases? You should really do this - make
sure you set DO_PARALLEL='mpirun -np 2' and then do

cd $AMBERHOME/test/
make test.parallel

If this gives errors then please post these to the list since this is the
best way for us to help you debug.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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Received on Fri Oct 03 2008 - 05:10:39 PDT
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