torque PBS队列管理搭建-VASP作业提交

一、root下，查看当前文件安装路径

echo $PATH

cd /usr/local/

ls include/

ls share/man/

which tree

yum install tree

vi  /etc/bashrc

. /etc/bashrc

cd

cd /opt/

qnodes

ll /etc/init.d/

for i in pbs_server pbs_mom trqauthd pbs_sched; do service $i stop;done

cd /etc/init.d/

rm -rf pbs_

rm -rf pbs_* trqauthd

vi ~/.bashrc

vi /etc/profile

进入文件删除倒数4行 export

输入 alias vi= vim

cd /var/spool/

rm -rf torque

cd /usr/lib/system

ll | grep pbs

rm -rf pbs_*

ll | grep trq

rm trqauthd.service

cd /usr/local

rm -rf torque

nmtui    #进入系统设置hostname

选择：set system hostname

设置了  master

systemctl status firewall.service

vi /etc/selinux/config

SELINUX=enforcing 改为 SELINUX=disabled

vi /etc/hosts

输入 127.0.0.1 master

ssh-keygen -t rsa

ssh-copy-id master

cd /etc/profile.d/

ll

ls

rm -rf torque.*

新开一个窗口可以查看 echo $PATH

cd ~

yum install -y vim gcc-gfortran perl rsync libstdc++i686 libstdc++ tree gnuplot

yum install -y mailx postfix

yum install ntp ntpdate

timedatectl set-zonetime Asia/shanghai

ntpdate cn.pool.ntp.org

hwclock --systohc

cd /opt/

ls

mkdir -p softwares/pbs

cd softwares/pbs/

将两个安装包拖拉进去

unzip tool——c7-new.zip

rm icc_ipmi_mkl_slave.x

./icc_impl_mkl_main.x pbs

pre

./icc_impl_mkl_main.x pbs

reboot重启服务器

ulimit -a

cd /opt/softwares/pbs

./icc_ipmi_mkl_main.x pbs

compile

core:10

./etc/profile

qterm

./icc_ipmi_mkl_main.x pbs

post

physical core:128

ls

rm -rf icc_ipmi_mkl_main.x pbs.zip tool_c7-new.zip

rm -rf libs

新开窗口检查安装状态是否成功

showq

qstat

qnodes

ps aux | grep mom

kill 40307

service pbs_mom purge

for i in pbs_server pbs_mom trqauthd pbs_sched; do service $i restart;done

for i in pbs_server pbs_mom trqauthd pbs_sched; do service $i status;done

showq

qnodes

qmgr -c "p s"

top

ls

qnodes

ls /home/

su -ta

vi pbs-vasp

which mpirun

vi .bashrc

vasp

tail .bashrc

then

vi pbs-vasp

chmod +x pbs-vasp

新建文件夹  准备好四个文件测试

echo $LD_LIBRARY_PATH

vi ./bashrc

qsub pbs-vasp

操作记录

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