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[ÇóÖú] VASPÌá½»¼ÆË㣬ÏÔʾһֱÅŶӡ£¡£¡£ÒÑÓÐ1È˲ÎÓë

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֮ǰÈÃÅóÓÑ°ïæ±àÒëÁ˸öVASPÔÚ³¬ËãÉÏÃ棬ÊÇPBS¹ÜÀíϵͳµÄ£¬µ«ÊÇÎÒÀûÓÃÌá½»ÃüÁîÒ»Ö±ÔÚÅŶӣ¬Ò²²»Òªµ½´íÎóÔÚÄÄÀ£¬£¬ÎÒ¿´ÍøÉÏÊäÈëqstat -f jobid²é¿´ÁË£¬Ò²²»Ã÷°×´íÎóÔõô¸Ä£¬ÇëÇó´óÉñ°ï°ïæ
ÕâÊÇÎÒµÄvasp.pbs
[Zhaohq@mu02 vaspnewtest]$ vi vasp.pbs

#!/bin/bash
#PBS -q PUBLIC
#PBS -l walltime=100:00:00
#PBS -S /bin/bash
#PBS -l nodes=1:ppn=16
#PBS -m abe
#PBS -N Ga2SSem12
###PBS -o test4.out
###PBS -e test4.err

echo $PBS_O_WORKDIR
export PATH=/public/software/openmpi-intel/bin:$PATH
export LD_LIBRARY_PATH=/public/software/openmpi-intel/lib:/public/software/intel/composer_xe_2015.1.133/mkl/lib/intel64:$LD_LIBRARY_PATH
source /public/software/intel/composer_xe_2015.1.133/bin/ifortvars.sh intel64
source /public/software/intel/composer_xe_2015.1.133/bin/iccvars.sh intel64
source /public/software/intel/composer_xe_2015.1.133/mkl/bin/intel64/mklvars_intel64.sh

EXE=~/bin/vasp_std
#/public/home/zhaohan/bin/vasp.5.3-optcell/vasp

cd  $PBS_O_WORKDIR

cat $PBS_NODEFILE
NP=`wc -l $PBS_NODEFILE | awk '{ print $1 }'`
cat $PBS_NODEFILE | awk '{n++; if(n%24==0) print $1 }' > ./machines


/public/software/openmpi-intel/bin/mpirun -machinefile $PBS_O_WORKDIR/machines -np $NP $EXE >out

echo '--------------Job ends at----------------------------'
date "+%k:%M:%S %b-%m-%Y"
echo '-----------------------------------------------------'

ÕâÊÇÎÒÊäÈëqstat -f³öÀ´µÄ¶«¶«¡£
[Zhaohq@mu02 ~]$ qstat 1509550.mu01
Job ID                    Name             User            Time Use S Queue
------------------------- ---------------- --------------- -------- - -----
1509550.mu01               tests            Zhaohq                 0 Q taihezi        
[Zhaohq@mu02 ~]$ qstat -f 1509550.mu01
Job Id: 1509550.mu01
    Job_Name = tests
    Job_Owner = Zhaohq@mu02
    job_state = Q
    queue = taihezi
    server = mu01
    Checkpoint = u
    ctime = Thu Oct 11 17:23:52 2018
    Error_Path = mu02:/public/home/Zhaohq/lyz/gra/tests.e1509550
    Hold_Types = n
    Join_Path = oe
    Keep_Files = n
    Mail_Points = a
    mtime = Thu Oct 11 17:23:52 2018
    Output_Path = mu02:/public/home/Zhaohq/lyz/gra/tests.o1509550
    Priority = 0
    qtime = Thu Oct 11 17:23:52 2018
    Rerunable = True
    Resource_List.nodect = 8
    Resource_List.nodes = 8
    Resource_List.walltime = 9999:00:00
    Variable_List = PBS_O_QUEUE=taihezi,PBS_O_HOME=/public/home/Zhaohq,
        PBS_O_LOGNAME=Zhaohq,
        PBS_O_PATH=/public/software/intel/bin:/public/software/intel/advisor_
        xe_2015.1.10.380555/bin64:/public/software/intel/vtune_amplifier_xe_20
        15.1.1.380310/bin64:/public/software/intel/inspector_xe_2015.1.2.37916
        1/bin64:/public/software/intel//impi/5.0.2.044/intel64/bin:/public/sof
        tware/intel//itac/9.0.2.045/intel64/bin:/public/software/intel/compose
        r_xe_2015.1.133/bin/intel64:/public/software/intel/composer_xe_2015.1.
        133/debugger/gdb/intel64_mic/bin:/public/home/Zhaohq/bin:/usr/java/jre
        1.8.0_121/bin:/usr/java/jre1.8.0_121/bin:/public/software/tsce4/maui/s
        bin:/public/software/tsce4/maui/bin:/public/software/tsce4/torque6/bin
        :/public/software/tsce4/torque6/sbin:/usr/local/bin:/usr/lib64/qt-3.3/
        bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:.:/public/home/Z
        haohq/.local/bin:/public/home/Zhaohq/bin,
        PBS_O_MAIL=/var/spool/mail/Zhaohq,PBS_O_SHELL=/bin/bash,
        PBS_O_LANG=en_US.UTF-8,
        PBS_O_SUBMIT_FILTER=/public/software/tsce4/torque6/bin/submitfilter.s
        h,PBS_O_WORKDIR=/public/home/Zhaohq/lyz/gra,PBS_O_HOST=mu02,
        PBS_O_SERVER=mu01
    euser = Zhaohq
    egroup = Zhaohq
    queue_type = E
    etime = Thu Oct 11 17:23:52 2018
    submit_args = vasp.pbs
    fault_tolerant = False
    job_radix = 0
    submit_host = mu02
    request_version = 1

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