#!/bin/tcsh

# NOTE: Lines starting with "#SBATCH" are valid SLURM commands or statements,
#       while those starting with "#" and "##SBATCH" are comments.  Uncomment
#       "##SBATCH" line means to remove one # and start with #SBATCH to be a
#       SLURM command or statement.

#SBATCH -J g09job     #Slurm job name

# Set the maximum runtime and uncomment if you need it.
##SBATCH -t 60:00:00  #Maximum runtime of 60 hours

#SBATCH -o g09job.log #Slurm output file

# Enable email notifications when job begins and ends, uncomment if you need it.
##SBATCH --mail-user=<your_email_address>     #Update your email address.
##SBATCH --mail-type=begin
##SBATCH --mail-type=end 

# Choose partition
#SBATCH -p standard	#For example, choose partition "standard"
#SBATCH -N 1		#Request 1 node
#SBATCH -n 24		#Request 24 cores


###GAUSSIAN INPUT FILENAME
###e.g. test.com

setenv g09InputFile test.com


###GAUSSIAN OUTPUT FILENAME

setenv g09OuputFile test.output


###GAUSSIAN CHECKPOINT FILENAME

setenv g09ChkFile test.chk


# When(in hours) to copy the chkfile if timeout: max queue walltime + 1 hr 
# e.g, standard:73, himem:73

setenv g09RunTimeCheckpoint 73

###########################################

######DO NOT MODIFY BEYOND THIS LINE#######

###########################################

cp $g09InputFile tmpg09Input.com

/ust/bin/replace "$g09ChkFile" "/tmp/$USER/g09-scratch/$SLURM_JOBID/$g09ChkFile" -- tmpg09Input.com

setenv g09root "/usr/local"

setenv PATH "${PATH}:/usr/local/g09/linda8.2/opteron-linux/bin"

source /usr/local/g09/bsd/g09.login

setenv GAUSS_SCRDIR /tmp/$USER/g09-scratch/$SLURM_JOBID

mkdir -p /tmp/$USER/g09-scratch/$SLURM_JOBID

#mkdir to collect chkfile in case of program interruption.

mkdir $SLURM_JOBID-chkfiledir


###Copy existing chkfile(if any) to local disk of working compute node
if (-e $g09ChkFile) then
cp $g09ChkFile /tmp/$USER/g09-scratch/$SLURM_JOBID/$g09ChkFile
endif


at now + $g09RunTimeCheckpoint hours << EOF
cp -p /tmp/$USER/g09-scratch/$SLURM_JOBID/$g09ChkFile $SLURM_JOBID-chkfiledir/$HOSTNAME.$g09ChkFile
rm -rf /tmp/$USER/g09-scratch/$SLURM_JOBID
EOF

atq | tail -1 | awk '{print $1}' > /tmp/$USER/g09-scratch/$SLURM_JOBID/atjobid

#Next lines are for linda to know what nodes to run on.

srun hostname -s | sort -u > tsnet.nodes.$SLURM_JOBID

setenv GAUSS_LFLAGS '-nodefile tsnet.nodes.$SLURM_JOBID -opt "Tsnet.Node.lindarsharg: ssh"'

# Next lines are to run Gaussian and get rid of the scratch after the run.
# It will save a copy of checkpoint file in the job submission directory for disposal.

time g09 tmpg09Input.com $g09OuputFile

rm tsnet.nodes.$SLURM_JOBID

cp /tmp/$USER/g09-scratch/$SLURM_JOBID/$g09ChkFile $HOSTNAME.$g09ChkFile

rm tmpg09Input.com

atrm `cat /tmp/$USER/g09-scratch/$SLURM_JOBID/atjobid`

rm -rf /tmp/$USER/g09-scratch/$SLURM_JOBID