[Wien] Running k-point parallel:Changs in .machines file

[Eric.Duverger at pu-pm.univ-fcomte.fr]

Dear Wien2k users
for information you could find a sge script running for parallel simulation

++++++++++++++

#!/bin/bash
#
#$ -o $JOB_NAME.o$JOB_ID
#$ -N wien1
#$ -pe impi_tight 51
#$ -p batch
#$ -q normal15d@@nonsusp15d
#$ -V
#$ -l h_rt=60:00:0
#############$ -l mt=23.4G


source /Softs/Intel/Compiler/11.0/069/bin/ifortvars.sh intel64
source /Softs/Intel/Compiler/11.0/069/bin/iccvars.sh intel64
source /Softs/Intel/impi/3.2.1.009/bin64/mpivars.sh
export WIENROOT="/Data/Users/eduverger/wien2k"
export PATH="$WIENROOT:$PATH"
export SCRATCH="/Data/Users/eduverger/wien/SiO2"
script=EW1_run.pbs
cores=1

#$ -V
#$ -cwd
#$ -o Result.out
#$ -e Result.err

# Set internal parallelization code in mkl to only use
# eight thread per process.
export OMP_NUM_THREADS=8

# some information
echo "Got $NSLOTS slots." >> Result.out
echo "Got $NSLOTS slots." >> Result.err

# read the mpi machines files (generated by the sge)
proclist=(`cat $TMPDIR/machines`)
nproc=$NSLOTS
echo $nproc nodes for this job: $proclist

rm .machines

# Convert proclist to one line per slot/k-point.
# In a single queue all nodes have equal performance.
for a in ${proclist[*]}; do
     echo 1:$a >> .machines
done


echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

set i=1
echo -n 'lapw0:'$proclist " " >>.machines
echo ' ' >> .machines


cat $TMPDIR/.machines > toto.txt
NNODES=`cat .machines | uniq | wc -l`
cat .machines | sort | uniq | tee $PWD/mpd.hosts


run_lapw -p -ec 0.0001 -NI
mpdexit


+++++++++++


Best Regards

E Duverger



Quoting "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in>:

> Dear Wien2k users,
>
> I am working on a node "nx80" with 8 processors with 1080 k-points
>
> So I made the following changes in the .machines file
>
>
>
> Granularity=1
>
> 1:nx80:1
>
> Residue:nx80:1
>
>
>
> When I submitted the job in the command line with
>
> Run_lapw -cc 0.0001 -ec 0.00005 -p
>
>
>
> It gave an error
>
> Lapw crashed
>
> Can anybody tell me what exactly we have to change in the .machines file.
>
>
>
> Any suggestions would be of great help
>
>
>
> S Ghosh
>
>
>
>
>
>
>
>



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