Progress

When run in a directory containing a GMIN_out file, it returns the % completion and hours remaining. Note that it is not entirely accurate as the time per quench is different for the standard and final quenches as usually the convergence level, set with SLOPPYCONV and TIGHTCONV is different. A simple scaling could not be achieved as this change is highly system dependant.

#!/bin/bash
# A script to tell you the % completion of a GMIN run
# Note - this could be improved as it currently assumes that Final Quenches take
# as long as quenches which is only true if SLOPPYCONV=TIGHTCONV. The reason 
# this was not taken into account is that the increase in time with convergence
# does not scale in a simple manner and is highly system dependant.

# DOES GMIN_out exist?
if [ -s "GMIN_out" ]
   then echo 'GMIN run progress:' 
else
   echo 'No GMIN_out file found. Are you in the right place?'
   exit
fi
# WHAT WAS REQUESTED?
# Number of STEPS requested in the data file
steps=`grep STEPS data | awk '{print $2}'`
# Number of final quenches/structures to SAVE
save=`grep SAVE data | awk '{print $2}'`
# Total number of quenches requested
totreq=$((steps + save))
# As there is an initial quench, this must be included i.e. increment totreq by 1
totreq=$((totreq +1))

# WORK OUT WHAT HAS BEEN DONE
# Number of quenches done so far (including initial)
qdone=`grep 'Qu ' GMIN_out  | wc | awk '{print $1}'`
# Number of final quenches done so far
fqdone=`grep 'Final Quench' GMIN_out | wc | awk '{print $1}'`
# Total number of quenches done so far
totdone=$((qdone + fqdone))

# Work out % done (using bc to allow floating point)
echo '('$totdone'/'$totreq')*100' > bc.in
percent=`bc -l < bc.in | awk '{printf "%2.2f", $1}'`
rm bc.in
echo $percent'% done'

# TIME REMAINING
# Identify if we have started doing final quenches
if [ $fqdone -gt 0 ]
   then t=`grep 'time= ' GMIN_out | awk '{print $12}' | tail -n1`
else
   t=`grep 't= ' GMIN_out | awk '{print $13}' | tail -n1`
fi

# How many quenches are there remaining (inc Final Quenches)?
remain=$((totreq - totdone))

# This bit requires floating point therefore we use bc again
# Work out the time/Qu (inc Final Quenches)
echo '('$t'/'$totdone')' > bc.in
tperq=`bc -l < bc.in | awk '{printf "%2.3f", $1}'`
rm bc.in
# Work out how much time roughly remains
echo '('$tperq'*'$remain')' > bc.in
tremain=`bc -l < bc.in | awk '{printf "%2.3f", $1}'`
rm bc.in
# Convert into hours (ish)
echo '('$tremain'/ 3600)'> bc.in
hrsremain=`bc -l < bc.in | awk '{printf "%2.1f", $1}'`
rm bc.in
# Print the output
echo $hrsremain' hours remaining'