@db2021 db2021 / rung16.sh
Created at Mon Jul 19 16:49:33 JST 2021
BABEL_DIR 内のcomファイル全てをGaussianで走らせてlogファイル作成 (Grid Engine利用)
rung16.sh
Raw
#!/bin/bash
IFS_BACKUP=$IFS
IFS=$'\n'
BABEL_DIR=babel.am1

cd $BABEL_DIR

if [ ! -d ./output ]; then
    mkdir output
fi

for job in `ls -1 *.com`
do
    job=${job%.*}
    job2=`echo $job|tr " " "_"`
    TIME=`date "+%Y%m%d-%H%M%S"`
    UUID=`uuidgen`
    timeuuid=${TIME}${UUID}
    echo "#$ -S /bin/bash" > ${timeuuid}.sh
    echo "#$ -N Gau_$job2" >> ${timeuuid}.sh
    echo "#$ -e /dev/null" >> ${timeuuid}.sh
    echo "#$ -o /dev/null" >> ${timeuuid}.sh
    chmod +x ${timeuuid}.sh
    echo 'export g16root=/usr/local' >> ${timeuuid}.sh
    echo "export GAUSS_SCRDIR=/tmp" >> ${timeuuid}.sh
    echo 'export GAUSS_EXEDIR=$g16root/g16' >> ${timeuuid}.sh
    echo '$g16root/g16/g16'" << 'EOF' > ./${BABEL_DIR}/output/${timeuuid}.log" >> ${timeuuid}.sh
    cat $job.com >> ${timeuuid}.sh
    echo "EOF" >> ${timeuuid}.sh
    echo "element name : "$job" timeuuid : $timeuuid" >> ./output/index.txt
    qsub -q all.q ${timeuuid}.sh
done
IFS=$IFS_BACKUP
@takane takane commented on 23 Oct 2021

comファイルに半角スペースがある場合の処理を修正
babelフォルダを手法によって分けられるように変更

@s18h024 s18h024 commented on 19 Jul 2021

G16からはファイル名、分子式、強度、振動数を単一ファイルで抜き出す。