[gmx-users] mpi- gromacs

Yang Ye leafyoung at yahoo.com
Thu Oct 30 07:08:29 CET 2008

g_energy needs input to supply which energy item you would like to output.

To automate this, use
echo -e "1\n2\n" | g_energy_mpi -f minim_ener.edr -o minim_ener.xvg

However, I don't see any point to run g_energy with mpi. If you have 
(mis-)compiled it with MPI, build a non-MPI version for all analysis 

Yang Ye

On 10/30/08 11:40 AM, Chih-Ying Lin wrote:
> Hi
> Here is my pdb file.
> #!/bin/bash
> #PBS -l nodes=2
> echo  Working directory  is   $PBS_O_WORKDIR
> mpirun -np 2 g_energy_mpi -f minim_ener.edr -o minim_ener.xvg
> 11 0
> Then, it showed
> Fatal error:
> No energy terms selected
> How to fix the problem
> Thank you
> Lin
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