[Wien] Parallel Options File

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I have a trivial question on the parallel_options file. We have installed
Wien2k_10.1 and Wien2k_11.1 in two different clusters 

In the first case, the parallel_options file looks like 

setenv MPI_REMOTE 0

setenv WIEN_GRANULARITY 1

setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"

 

In the second case, the file looks like 

setenv USE_REMOTE 1

setenv MPI_REMOTE 1

setenv WIEN_GRANULARITY 1

setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"

 

In the first case, we configured the parallel version using k-point parallel
technique. The job script file is 

#!/bin/bash

#

#$ -cwd

#$ -j y

#$ -S /bin/bash

#$ -V

 

# RJ: Script to run Wien2k-kpoint parallel job thru SGE

# Use kpoint PE

 

#hc=`cat $PE_HOSTFILE`

#echo "-------------------------"

#echo "Contents of $PE_HOSTFILE :"

#echo $hc

#echo "-------------------------"

#echo "Hostname: "

#hostname

#echo "No. of Slots"

#echo $NSLOTS

 

echo "Wien2k Machine file TMPDIR/machines"

mf=`cat $TMPDIR/machines.wien2k-kpoint`

echo $mf

 

cp $TMPDIR/machines.wien2k-kpoint .machines

 

# RJ: command for kpoint parallel run

optimize.job

 

 

I want to know if the same k-point parallel configuration is possible in the
second case as well. 

 

 

Thanks 

Suddhasattwa 

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