Nested Until Loop in bash Script for Loadleveler Job Submission is misbehaving?

#!/bin/bash

rm WAVECAR k_conv k_plot
#k convergence

for i in 2 4 6 8 9 10 11 12 13 14 15 16 ;
do
cat >KPOINTS <<!
pymatgen 4.7.6+ generated KPOINTS with grid density = 875 / atom
0
Monkhorst
$i $i $i
!

echo "k = $i" ;

b=$(llsubmit multiple.cmd) ;

c=$(echo $b | awk '
ret=match($0,".in.")
rwt=match($0,"" has")
rqt=rwt-(ret+4)
subs=substr($0,(ret+4),rqt)
print subs
') ;

#c stores the job id

d=1 ;

until [ $d -eq 0 ]
do
b=$(llq $c) ; #llq is the command to query job information

d=$(echo $b | awk '
if ($0 ~ /mm17s003/)
print 1
else
print 0
')
done

E=$(tail -1 OSZICAR) ;

echo $i $E >> k_conv
done

awk 'print $1 "t" $(NF-5)' k_conv >> k_plot ; #Used to just write two specific columns from the file k_conv to k_plot.


This is the script file I use to submit jobs which changes the value of one input parameter in the file KPOINTS before submitting the job every time. The for loop is for this. multiple.cmd is the actual job submission script and llsubmit is the job submission command for loadleveler.

KPOINTS

for loop

multiple.cmd

llsubmit

The nested until loop is used to query the job status for a particular submitted job. Unless the job is over, this loop keeps iterating. Once the job is done and the until loop ends, an output file, OSZICAR is generated. Awk is used to extract particular lines which are then stored in E. Finally, the for loop variable i (i.e. the input parameter for the calculation that the script changes) and E are store in a file k_conv. End of for loop.

nested until loop

until loop

OSZICAR

i

E

k_conv

for loop

In essence, due to the until loop only one job should be submitted at a time. Once it's done, the next for loop iteration commences and a new job is submitted. Somehow when I run the script, for any two or three random values of i jobs are submitted simultaneously. I assume there is some issue with the until loop.

until loop

for loop

i

until loop

Output of llsubmit multiple.cmd that is initially stored in b: llsubmit: The job "c1hn1.virgo.iitm.ac.in.2077655" has been submitted.

llsubmit multiple.cmd

llsubmit: The job "c1hn1.virgo.iitm.ac.in.2077655" has been submitted.

c takes the job id (2077655 from the example above) as its value.

2077655

Output of llq $c that is stored in b later: Id Owner Submitted ST PRI Class Running On ------------------------ ---------- ----------- -- --- ------------ ----------- c1hn1.2077655.0 mm17s003 9/9 23:43 I 50 Small 1 job step(s) in query, 1 waiting, 0 pending, 0 running, 0 held, 0 preempted

llq $c

Id Owner Submitted ST PRI Class Running On ------------------------ ---------- ----------- -- --- ------------ ----------- c1hn1.2077655.0 mm17s003 9/9 23:43 I 50 Small 1 job step(s) in query, 1 waiting, 0 pending, 0 running, 0 held, 0 preempted

Any help is immensely appreciated.

for

i=16

KPOINTS

wait

do

$(..)

`...`

$(...)

set -x

set -x

#!/bin/bash -x

until

llq

#!/bin/bash -x

script.bash >output 2>errors

0

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