#!/bin/bash
icc=o
nfile=`ls ./*.gjf|wc -l`
for inf in *.gjf
do
((icc++))
echo Running ${inf} .., \($icc of $nfile\)
time g16 < ${inf} > ${inf//gjf/out}
echo ${inf} has finished
echo
done
# 运行完成之后会发邮件给你，修改自己邮箱，-s '邮件主题' 最前面前述是内容
echo "all gaussian run over" | mail -s 'gaussian2 go over' #####@163.com