VASP.5.4.1 run @ CAU Ohpc (Update. 2023.03.25)

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.

https://mobaxterm.mobatek.net/download.html 

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

[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