Installation of VASP
Requirements
Dependencies:
intel, gcc, fftw, mpi
Suggests:
intel2019.5, gcc9.2.0, fftw3.3.8-intel-sigle-avx512-impi, mpi/openmpi3.1.4_gcc, HPC_kit
Installation
You can install the HPC_kit with:
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0722521a-34b5-4c41-af3f-d5d14e88248d/l_HPCKit_p_2023.2.0.49440_offline.sh
chmod 777 l_HPCKit_p_2023.2.0.49440_offline.sh
./l_HPCKit_p_2023.2.0.49440_offline.sh
source ~/intel/oneapi/setvars.sh
now we can mpiifort
then inshall chemshell with:
tar xvf vasp.5.4.4.tar.gz
cd vasp.5.4.4/
cp ./arch/makefile.include.linux_intel makefile.include
module load intel/2019.5 fftw/3.3.8-intel-single-avx512-impi gcc/9.2.0 mpi/openmpi/3.1.4_gcc
make
export PATH=$PATH:~/soft/vasp.5.4.4/bin
Test
tar xvf Oatom.tgz
cd Oatom/
run vasp with vasp_run.lsf:
#
#!/bin/bash
#
#BSUB -J JOB
#BSUB -n 40 ### ask for number of cores (default: 1)
#BSUB –R “span[hosts=2]” ### ask for 1 cores per node
#BSUB -W 8:00 ### set walltimelimit: hh:mm
#BSUB -o stdout_%J.out### Specify the output and error file. %J is the job-id
#BSUB -e stderr_%J.err### -o and -e mean append, -ooand -eomean overwrite
module load fftw/3.3.8-intel-single-avx512-impi intel/2019.5 gcc/9.2.0 mpi/openmpi/3.1.4_gcc
vasp_std
Citations
[1] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14251 (1994).
[2] G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996).
[3] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).