#!/bin/tcsh
#
##########################################################################
#
# job name
#$ -N hf_4x4x2_ta
##$ -M pblaha@theochem.tuwien.ac.at
#
# MPIR_HOME from submitting environment
#$ -v MPIR_HOME
#
# needs in
#   $NSLOTS
#       the number of tasks to be used
#   $TMPDIR/machines
#       a valid machine file to be passed to mpirun
#
#$ -cwd
#####$ -j y
#$ -o job.out
#$ -e job.err
# the following number / 4 = number of nodes
#$ -pe mpich 32
set mpijob=1
set jobs_per_node=4

#### the definition above requests 32 cores and we have 4 cores /node.
#### We request only k-point parallel, thus mpijob=1
#### the resulting machines names are in $TMPDIR/machines

setenv OMP_NUM_THREADS 1

echo "Got $NSLOTS slots." > job.out
echo "Got $NSLOTS slots." > job.err

pwd
echo '  '
set proclist=`cat $TMPDIR/machines`
set nproc=$NSLOTS
echo $nproc nodes for this job: $proclist

if ($jobs_per_node != 4 ) then
set j=1
while ($j <= $nproc )
@ j1 = $j + $jobs_per_node
@ j1 = $j1 - 1
echo $proclist[$j-$j1] >>.proclist_tmp
@ j = $j + 4
end
set proclist=`cat .proclist_tmp`
rm .proclist_tmp
set nproc=$#proclist
endif
echo $nproc nodes for this job: $proclist

echo '#' > .machines

# example for an MPI parallel lapw0
echo -n 'lapw0:' >> .machines
set i=1
while ( $i <= $nproc )
echo -n $proclist[$i] " " >>.machines
@ i = $i + 4
end
echo ' ' >> .machines

#example for k-point and mpi parallel lapw1/2
#set j=1
#while ($j <= $jobs_per_node )
set i=1
while ($i <= $nproc )
echo -n '1:' >>.machines
@ i1 = $i + $mpijob
@ i2 = $i1 - 1
echo $proclist[$i-$i2] >>.machines
set i=$i1
end
###@ j ++
#end
echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

#setenv SCRATCH /tmp

run_lapw -NI  -p  -fc 3