[gmx-users] when grompp and mdrun disagree about processor numbers

[fabio affinito]

Hi...
When I submit a job on my Linux Beowulf cluster (with PBS), I receive 
this error message:


Fatal error: run input file 2_4_topol.tpr was made for 4 nodes,
              while mdrun_mpi expected it to be for 1 nodes.


and the job is killed...

I use this script to submit the job:

[I cut the PBS instructions]
grompp_mpi -np 4 -f 2_4_cav300pr.mdp -po mdout300pr.mdp -c 
2_4_cav_ini.gro -r 2_4_cav_out.gro -n 2_4_cav.ndx -p 2_4_cav.top -o 
2_4_topol.tpr
mdrun_mpi -np 4 -s 2_4_topol.tpr -o traiettorie.trr -x traj300.xtc -c 
2_4_cav_out.gro -e energy.edr -g Sim.log

What am I doing wrong!?!

Bye

Fabio