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
programs.
Regards,
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
cat $PBS_NODEFILE
echo Working directory is $PBS_O_WORKDIR
cd $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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