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CNMS
CNMS_Computing_Resources
Commits
186d4043
Commit
186d4043
authored
Mar 22, 2017
by
Doak, Peter W
Browse files
showing example for existing VASP input dirs
parent
a3a3a5c2
Changes
1
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CADES/VASP_OneJob_Parallel_Runs/vasp_batched.pbs
View file @
186d4043
...
...
@@ -25,33 +25,33 @@ declare -a vrundirs
#here we duplicate the example num runs amount
#you could also use a construct like
#########################################################################################################
# for vrun in $(seq 1 $NUM_RUNS) #
# do #
# rundir=(`printf "Fe-bcc-%0.2d" $vrun`) #
# cp -r Fe-bcc $rundir #
# vrundirs[$vrun]=$rundir #
# start=$(expr 1 + $(expr $(($vrun-1)) \* $CORES_PER_RUN )) #
# end=$(expr $vrun \* $CORES_PER_RUN) #
# echo "$start $end" #
# awk -v start=$start -v end=$end 'NR >= start && NR <= end' pbs_nodefile > ${rundir}/pbs_nodefile #
# done #
#########################################################################################################
# you could also use a construct like below if you had vaspdir1 etc. inside the PBS_O_WORKDIR you submitted from
# for vrun in $(seq 1 $NUM_RUNS)
# do
# rundir=(`printf "Fe-bcc-%0.2d" $vrun`)
# cp -r Fe-bcc $rundir
# vrundirs[$vrun]=$rundir
# start=$(expr 1 + $(expr $(($vrun-1)) \* $CORES_PER_RUN ))
# end=$(expr $vrun \* $CORES_PER_RUN)
# echo "$start $end"
# awk -v start=$start -v end=$end 'NR >= start && NR <= end' pbs_nodefile > ${rundir}/pbs_nodefile
# done
# you could also use a construct like below if you had vaspdir1 etc. inside the PBS_O_WORKDIR you submitted from
vrundirs
=(
vaspdir1 vaspdir2 vaspdir3 vaspdir4 vaspdir5 vaspdir6 vaspdir7 vaspdir8
)
#
in
this
case
we'll make them
#
for
this
test
we'll make them
for
rundir
in
${
vrundirs
[@]
}
do
cp
-r
Fe-bcc
$rundir
done
vrdlent
=
${#
vrundirs
[@]
}
#here we split up the nodefile amongst the jobs
vrdlen
=
${#
vrundirs
[@]
}
for
vrun
in
$(
seq
1
$vrdlen
)
do
rundir
=
$vrundirs
[
$vrun
]
rundir
=
$
{
vrundirs
[
$vrun
]
}
start
=
$(
expr
1 +
$(
expr
$((
$vrun
-
1
))
\*
$CORES_PER_RUN
))
end
=
$(
expr
$vrun
\*
$CORES_PER_RUN
)
echo
"
$start
$end
"
...
...
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