[Wien] About the machines file for mpi

[liyh]

Dear wien users,

      I want to run wien2k in parallel using mpi method. But I dont know how to creat the .machines file. This is part of our script file for pbs submitting.
...........
LAUNCH="/opt/mpich-gm/bin/mpirun.ch_gm -np $NCPU --gm-no-shmem -machinefile "
PROGRAMEXEC="/people/gong/lyhua/pwien/run_lapw -i 20 -ec 0.000001 -p"
...........
${RSH} ${MASTERNODE}
cd ${WORKDIR}
${MKDIR} ${SCRATCHDIR}
save_lapw -a -d ${SCRATCHDIR} ${SCRATCHDIR}
cd ${SCRATCHDIR}
#${CP} ${WORKDIR}/* .
#${LAUNCH} $PBS_NODEFILE ${PROGRAMEXEC} >&vasp.output


# example for an MPI parallel lapw0
echo -n 'lapw0:' >> .machines
awk '{print $1}' $PBS_NODEFILE >> .machines

echo -n 'lapw1:' >> .machines
awk '{print $1}' $PBS_NODEFILE >> .machines

echo -n 'lapw2:' >> .machines
awk '{print $1}' $PBS_NODEFILE >> .machines

#define here your WIEN2k command
${LAUNCH} $PBS_NODEFILE ${PROGRAMEXEC} >&run.out
#run_lapw -p -i 20 -ec 0.000001

this is the created .machines file by this script.

lapw0:comp124
comp123
comp80
comp120
comp69
comp127
lapw1:comp124
comp123
comp80
comp120
comp69
comp127
lapw2:comp124
comp123
comp80
comp120
comp69
comp127

Does it correct? Could you give me some sugest?

Best Wish to You!

Yonghua