Release Memory and Iteratively Optimize The Structure for VASP

iosv.sh

Code:

#!/bin/bash
#The script is designed to iteratively optimize the structure for vasp 
#lixin, University of science & technology Beijing
#s20180318@xs.ustb.edu.cn
#Copyright © 2019, lixin.fun. All rights reserved.
j=1
echo "running $j optimization."
mpirun -n $1 vasp > $2
while true
do
i=$(grep 'reached required accuracy' OUTCAR)
if [ "$i" = " reached required accuracy - stopping structural energy minimisation" ] 
then
echo "Congratulation! your calculation has been finised!"
break
else
let j=j+1
echo "running $j optimizations."
mv CONTCAR POSCAR -f
rm -rf CHG  CHGCAR  CONTCAR  DOSCAR  EIGENVAL  IBZKPT  OSZICAR  OUTCAR  PCDAT  REPORT  vasprun.xml  WAVECAR  XDATCAR
mpirun -n $1 vasp > $2
fi
done

Instruction:

sh iosv.sh cores text

cores : the numbers of cores to calculate

text: the file to save the process of calculation

mem.sh

Code:

#!/bin/bash
#The script is designed to release memory for vasp 
#lixin, University of science & technology Beijing
#s20180318@xs.ustb.edu.cn
#Copyright © 2019, lixin.fun. All rights reserved.
while true
do
i=$(grep 'reached required accuracy' OUTCAR)
if [ "$i" = " reached required accuracy - stopping structural energy minimisation" ]
then
echo "Calculation has been finished!"
break
else
mem=$(awk '/MemTotal/{total=$2}/MemFree/{free=$2}/Buffers/{buffers=$2}/^Cached/{cached=$2}END{print (total-free-buffers-cached)/1024/1024}'  /proc/meminfo | cut -f1 -d".")
if [ "$mem" -gt "$1" ]
then
process_id=($(ps -ef | grep vasp | grep -v "grep" | awk '{print $2}'))
if [[ ! -z "$process_id" ]]
then
for proid in ${process_id[*]}
do
kill -9 $proid
done
sleep 10s
fi
fi
fi
sleep 2s
done

Instruction:

sh mem.sh max_rom

max_rom : maximum memory size (GB)

You should set a smaller value than the actual memory size.