Dear Sajeewa,
This may just be a formatting issue in your email but is your sander.MPI
on a different line to the mpirun command? If yes then that is your
problem. Put them on the same line.
All the best
Ross
On 2/8/13 12:37 PM, "Sajeewa Pemasinghe" <sajeewasp.gmail.com> wrote:
>Hi all,
>
>I have the following script to run TREMD.
>
>#!/bin/bash -f
>#PBS -q egacq
>#PBS -l nodes=12:ppn=7
>
>ulimit -s unlimited
>
>export PATH=/wsu/arch/x86_64/mvapich-1.1/bin:/usr/local/amber10/bin:$PATH
>
>cd
>/wsu/home/ej/ej02/ej0271/new_project_5_20_2012/REMD_gb/redtemps/temp_paral
>lel_with_pmemd/REMD_finally
>
>/wsu/arch/x86_64/mvapich-1.1/bin/mpirun -np 84
>/usr/local/amber10/bin/sander.MPI -ng 42 -groupfile remd.groupfile
>
>So I have allocated 84 cpus for 42 groups , so that 2 cpus get allocated
>per group. But I get the following error message.
>
> Error: specified more groups ( 42 ) than the number of processors (1 ) !
>
>and the program crashes. As I have already allocated 84 cores for 42
>groups
>I don't understand the meaning of the above error.
>
>Could anyone help me figure this out?
>
>Thank you
>
>Sajeewa Dewage
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Received on Fri Feb 08 2013 - 13:00:03 PST
