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
g_energy is not MPI-aware - see
http://wiki.gromacs.org/index.php/Installation#Using_MPI - so don't
compile it, and don't attempt to run it in parallel. Most of the GROMACS
utility programs are intended to run from the command line rather than
on a compute cluster.
The above syntax is not how to use g_energy in an automated fashion. See
http://wiki.gromacs.org/index.php/Making_Commands_Non-Interactive for
discussion of your options.
Mark
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
