You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
53 lines
1.1 KiB
53 lines
1.1 KiB
#!/bin/bash
|
|
|
|
if [ $# -lt 1 ]; then
|
|
echo "Error: Missing Gaussian G09 input file"
|
|
exit -1
|
|
fi
|
|
|
|
if [ $# -lt 2 ]; then
|
|
echo "Error: require a filename for Gaussian G09 output"
|
|
exit -1
|
|
fi
|
|
|
|
if [ ! -r $1 ]; then
|
|
echo "Error: Unable to open Gaussian G09 input file"
|
|
exit -1
|
|
fi
|
|
|
|
input_file=$1
|
|
output_file=$2
|
|
begin_date=$3
|
|
|
|
ncpus=$(grep -w nprocshared ./$1|awk '{print gensub("%nprocshared=","","G")}'|grep -v !)
|
|
|
|
if [ -z "$ncpus" ]; then
|
|
ncpus=$(grep -w nproc ./$1|awk '{print gensub("%nproc=","","G")}'|grep -v !)
|
|
fi
|
|
|
|
if [ -z "$ncpus" ]; then
|
|
ncpus=1
|
|
fi
|
|
|
|
if [ -z "$begin_date" ]; then
|
|
begin_date=now
|
|
fi
|
|
|
|
if [ -f "$output_file" ]; then
|
|
read -p "Output file $output_file already exists, do you want overwrite? [N/y]" confirm
|
|
|
|
if [ "$confirm" = "y" ]; then
|
|
> "$output_file"
|
|
fi
|
|
fi
|
|
|
|
#--partition=phi \
|
|
|
|
/shared/apps/common/slurm/current/bin/sbatch \
|
|
--job-name=G09-$input_file \
|
|
--ntasks=1 \
|
|
--cpus-per-task=$ncpus \
|
|
--output=$output_file \
|
|
--begin=$begin_date \
|
|
/cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm $input_file
|
|
|
|
|