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_parallel_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 - 13:00:02 PST
