Commit e0d91647 authored by Doak, Peter W's avatar Doak, Peter W
Browse files

Metis Vasp Example

parent c5cfded1
ISTART=0
ICHARG=2
PREC=Normal
ENCUT=300
LWAVE=.FALSE.
LCHARG=.FALSE.
ISPIN=2
NPAR=2
MAGMOM=5.0
ISMEAR=-5
NELMIN=5
NELM=100
ALGO=fast
EDIFF=1.0E-6
#ISIF=0
#IBRION=1
#NSW=20
K-Points
0
Monkhost Pack
6 6 6
0 0 0
bcc
1.00
1.419043 1.419043 -1.419043
-1.419043 1.419043 1.419043
1.419043 -1.419043 1.419043
1
Direct
0.000000 0.000000 0.000000
This source diff could not be displayed because it is too large. You can view the blob instead.
#!/bin/bash
#PBS -S /bin/bash
#PBS -m be
##PBS -M your_email@ornl.gov #change and uncomment
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=2
#PBS -l walltime=00:30:00
#PBS -A cnms
#PBS -W group_list=cades-cnms
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR
#this can be useful to see from outside shells
cat $PBS_NODEFILE >pbs_nodefile
#VASP runs including significant communication especially for SCALAPACK run
#slower than they should. Refrain from using more than ~1 cpu per atom
#past 64 or 128 cores LSCALAPACK=.FALSE.
export MODULEPATH=${MODULEPATH}:/sw/user_tools/cades-cnms/modules
module load vasp/5.4.4_cnms
aprun -j1 -n16 -S4 ${VASP_MPI_FLAGS} $VASP 2>&1 >vasp_out
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment