加不加D3仔细看此文
谈谈“计算时是否需要加DFT-D3色散校正？” http://sobereva.com/413（http://bbs.keinsci.com/thread-9772-1-1.html）作者Author: jiang012582 时间: 2019-5-9 15:38
老师这个是输出文件，我看了下好像是我计算时间超出要求的时间了，您能帮我看一下具体是什么原因吗?谢谢老师了
Sender: LSF System <lsfadmin@node31>
Subject: Job 51442: <OPT> in cluster <njtech2> Exited
Job <OPT> was submitted from host <login01> by user <hlma> in cluster <njtech2>.
Job was executed on host(s) <14*node31>, in queue <high>, as user <hlma> in cluster <njtech2>.
</gpfs/users_home/hlma> was used as the home directory.
</gpfs/users_home/hlma/xueyan/saomiao/s1/.> was used as the working directory.
Started at Results reported on
Your job looked like:
------------------------------------------------------------
# LSBATCH: User input
#!/bin/sh
GAUSS_RUNDIR=/tmp/$username/$LSB_JOBID
if [ ! -a $GAUSS_RUNDIR ]; then
echo "Scratch directory $GAUSS_RUNDIR created."
mkdir -p $GAUSS_RUNDIR
fi
cp $Current_WORKDIR/$Inputfile $GAUSS_RUNDIR
cd $GAUSS_RUNDIR
GAUSS_SCRDIR=$GAUSS_RUNDIR/${jobname}
if [ ! -a $GAUSS_SCRDIR ]; then
echo "Scratch directory $GAUSS_SCRDIR created."
mkdir -p $GAUSS_SCRDIR
fi
export GAUSS_SCRDIR
echo "Using $GAUSS_SCRDIR for temporary Gaussian 09 files."
echo "Starting Gaussian run at" `date`
time /gpfs/soft/g16/g16 < $GAUSS_RUNDIR/${jobname}.com >$GAUSS_RUNDIR/${jobname}.log
echo "Finished Gaussian run at" `date`
echo $Current_WORKDIR
mv $GAUSS_RUNDIR/*.chk $Current_WORKDIR
(... more ...)
------------------------------------------------------------
TERM_RUNLIMIT: job killed after reaching LSF run time limit.
Exited with exit code 140.
Resource usage summary:
CPU time : 8428928.00 sec.
Max Memory : 30546 MB
Average Memory : 13074.28 MB
Total Requested Memory : -
Delta Memory : -
Max Swap : 128 MB
Max Processes : 5
Max Threads : 19
Run time : 604808 sec.
Turnaround time : 638611 sec.
The output (if any) follows:
Scratch directory /tmp/hlma/51442 created.
Scratch directory /tmp/hlma/51442/78s created.
Using /tmp/hlma/51442/78s for temporary Gaussian 09 files.
Starting Gaussian run at Wed May 1 04:42:35 CST 2019
PS:
Read file <51442.err> for stderr output of this job.
