Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Sign in
Toggle navigation
Menu
Open sidebar
CNMS
CNMS_Computing_Resources
Commits
e50400e8
Commit
e50400e8
authored
Mar 22, 2017
by
Doak, Peter W
Browse files
clearer example for existing directories
parent
6fb5b8fd
Changes
1
Hide whitespace changes
Inline
Side-by-side
CADES/VASP_OneJob_Parallel_Runs/vasp_batched.pbs
View file @
e50400e8
...
...
@@ -25,28 +25,39 @@ 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
)
#########################################################################################################
# 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
rundir
in
${
vrundirs
[@]
}
do
rundir
=(
`
printf
"Fe-bcc-%0.2d"
$vrun
`
)
cp
-r
Fe-bcc
$rundir
vrundirs[
$vrun
]=
$rundir
done
vrdlent
=
${#
vrundirs
[@]
}
for
vrun
in
$(
seq
1
$vrdlen
)
do
rundir
=
$vrundirs
[
$vrun
]
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)
# for vrun in $(seq 1 $NUM_RUNS)
# do
# rundir=$vrundirs[$vrun]
# start=$(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
#VASP runs including significant communication especially for SCALAPACK run
#slower than they should. Refrain from using more than ~1 cpu per atom
#past 64 or 128 cores LSCALAPACK=.FALSE.
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment