[gmx-users] Hessian Matrix

#ZHAO LINA# ZHAO0139 at ntu.edu.sg
Wed Feb 3 02:49:55 CET 2010

Hi everyone,

I tried to use mdrun to get the .mtx file, but it does not work, I mean...no mtx file output.
Below is the command I used in the scripts of my last two trial.

## To run on 16 cpus
#PBS -l nodes=2:ppn=8

## program to run
mpirun -np $NCPUS mdrun_mpi -mtx em.mtx -deffnm em 

## program to run
mpirun -np $NCPUS mdrun_mpi -s em.tpr -mtx em.mtx 

Thanks and best,

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