1) login master and add newusers
adduser ID
passwd ID
echo “Y” | wwsh file import /etc/passwd
echo “Y” | wwsh file import /etc/group
echo “Y” | wwsh file import /etc/shadow
wwinit ssh_keys
wwsh file resync passwd shadow group
pdsh -w n[01-31] /warewulf/bin/wwgetfiles
su - ID
ssh n01
exit
exit
0-1) Download MobaXterm in your computer.
0-2) Add SSH setting information
click "Session" icon
Add Remote host of "165.194.35.146"
Specify username "memlab_name"
Change Port from "22" to "XXXX"
0-3) Assess cau-ohpc
Click User session of 165.194.35.146
XXXX: port number
[memlabID@ohpc-master ~]$ scp -P XXXX memlab@165.194.35.146:/home/memlab/vasp_submit.mpi ./
copy and submit vasp_submit.mpi file in your working folder (with INCAR, KPOINTS, POSCAR, POTCAR): qsub
[memlabID@ohpc-master vaspjob]$ qsub vasp_submit.mpi
[memlabID@ohpc-master vaspjob]$ qstat
Job id Name User Time Use S Queue
---------------- ---------------- ---------------- -------- - -----
172.ohpc-master vasp5.4.1 doorjh 00:00:00 R nodeq
[memlabID@ohpc-master vaspjob]$ qdel 172
Job id Name User Time Use S Queue
---------------- ---------------- ---------------- -------- - -----
172.ohpc-master vasp5.4.1 doorjh 00:00:00 Q nodeq
(1) make empty file
[memlabID@ohpc-master ~]$ touch vasp_submit.mpi
(2) open the text file
[memlabID@ohpc-master ~]$ gedit vasp_submit.mpi
(3) write the below script and save it
#!/bin/bash
#----------------------------------------------------------
# Job name
#PBS -N vasp5.4.1
# queue select
#PBS -q nodeq
# Name of stdout output file
# PBS -o job.out
# Total number of nodes and MPI tasks/node requested
# PBS -l select=1:mpiprocs=4
#PBS -l nodes=1:ppn=8
# Run time (hh:mm:ss) - 1.5 hours
# PBS -l walltime=01:30:00
#----------------------------------------------------------
# Change to submission directory
echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
echo $PBS_NODEFILE
module purge
module load ohpc vasp
# Launch MPI-based executable
num_proc=`wc -l $PBS_NODEFILE | awk '{print $1}'`
echo 'num_proc='$num_proc
# VASP commplied file path
lmp_cmd=/opt/ohpc/pub/libs/gnu7/openmpi/vasp/5.4.1/bin/vasp_std
mpirun -np ${num_proc} -hostfile $PBS_NODEFILE $lmp_cmd > vasp.log 2>&1