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54 lines
1.1 KiB
54 lines
1.1 KiB
5 years ago
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#!/bin/bash
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if [ $# -lt 1 ]; then
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echo "Error: Missing Gaussian G09 input file"
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exit -1
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fi
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if [ $# -lt 2 ]; then
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echo "Error: require a filename for Gaussian G09 output"
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exit -1
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fi
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if [ ! -r $1 ]; then
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echo "Error: Unable to open Gaussian G09 input file"
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exit -1
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fi
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input_file=$1
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output_file=$2
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begin_date=$3
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ncpus=$(grep -w nprocshared ./$1|awk '{print gensub("%nprocshared=","","G")}'|grep -v !)
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if [ -z "$ncpus" ]; then
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ncpus=$(grep -w nproc ./$1|awk '{print gensub("%nproc=","","G")}'|grep -v !)
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fi
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if [ -z "$ncpus" ]; then
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ncpus=1
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fi
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if [ -z "$begin_date" ]; then
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begin_date=now
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fi
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if [ -f "$output_file" ]; then
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read -p "Output file $output_file already exists, do you want overwrite? [N/y]" confirm
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if [ "$confirm" = "y" ]; then
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> "$output_file"
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fi
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fi
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#--partition=phi \
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/shared/apps/common/slurm/current/bin/sbatch \
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--job-name=G09-$input_file \
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--ntasks=1 \
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--cpus-per-task=$ncpus \
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--output=$output_file \
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--begin=$begin_date \
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/cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm $input_file
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