VASP Installation

Official guides can be found on the VASP wiki here. For example, there are clear guides for installing VASP onto your personal computer, such as VASP 6 on Ubuntu 22.04.

VASP 5.4.4 on Ubuntu 22.04

This guide is specifically for the Warren Lab as it requires build files that we share within the team.

To guarantee compatibility, we need to build all vasp dependencies by hand (for example, Ubuntu uses gcc v11 but vasp requires v9). For the Warren Lab, we have packaged everything in one zip file to make setup as simple as possible. Copy /media/synology/software/vasp/vasp.zip from WarWulf to your computer, such as your home directory (e.g. /home/jacksund/). This file is only 172.1MB, but will be over 9GB once we are finished installing vasp.

Within the vasp directory, there are folders from (1) to (9) for each build step. These are the 9 programs that need to be built from source. Source files (.tar.gz) are provided in each directory. Each folder also contains an "install" directory where the program will be installed. You'll also find another folder (usually the program name) that contains the unzipped contents of the .tar.gz.

Make sure the necessary build tools are installed and up to date:

sudo apt update
sudo apt upgrade
sudo apt install gcc make m4 g++ gfortran

1. install gmp

# NOTE: steps are effectively the same with other programs but
# we only include comments on this first install

# open the folder for the step we are on
cd ~/vasp/01_gmp

# unzip our build files
tar xvzf *.tar.gz

# switch into the directory before performing the rest of install steps
cd gmp-6.2.1

# update this command with the proper path + username
./configure --prefix=/home/jacksund/vasp/01_gmp/install

# PAUSE AND READ OUTPUT OF THIS COMMAND
# Look for "Thread(s) per core and use" this in the next command
lscpu

# “2” here is based on our output from the previous command. This value will 
# be used in building our other packages too 
make -j 2
make install
make check # (optional) to confirm successful install

1. install mpfr

   cd ~/vasp/02_mpfr
   tar xvzf *.tar.gz
   cd mpfr-4.1.0
   ./configure --prefix=/home/jacksund/vasp/02_mpfr/install --with-gmp=/home/jacksund/vasp/01_gmp/install
   make -j 2
   make install
   make check
   

2. install mpc

   cd ~/vasp/03_mpc
   tar xvzf *.tar.gz
   cd mpc-1.2.1
   ./configure --prefix=/home/jacksund/vasp/03_mpc/install --with-gmp=/home/jacksund/vasp/01_gmp/install --with-mpfr=/home/jacksund/vasp/02_mpfr/install
   make -j 2
   make install
   make check
   

3. install gcc

   cd ~/vasp/04_gcc
   tar xvzf *.tar.gz
   cd gcc-9.5.0
   mkdir build
   cd build
   ../configure --prefix=/home/jacksund/vasp/04_gcc/install --with-gmp=/home/jacksund/vasp/01_gmp/install --with-mpfr=/home/jacksund/vasp/02_mpfr/install --with-mpc=/home/jacksund/vasp/03_mpc/install --disable-multilib
   make -j 2  # this command takes roughly 1hr
   make install
   
   nano ~/.bashrc
   # ADD TO BOTTOM OF FILE
   #
   # export PATH=/home/jacksund/vasp/04_gcc/install/bin:$PATH
   # export LD_LIBRARY_PATH=/home/jacksund/vasp/04_gcc/install/lib64:$LD_LIBRARY_PATH
   
   source ~/.bashrc
   

4. install openmpi

   cd ~/vasp/05_openmpi
   tar xvzf *.tar.gz
   cd openmpi-4.1.4
   mkdir build
   cd build
   ../configure --prefix=/home/jacksund/vasp/05_openmpi/install
   make -j 2
   make install
   
   nano ~/.bashrc
   # ADD TO BOTTOM OF FILE
   #
   # export PATH=/home/jacksund/vasp/05_openmpi/install/bin:$PATH
   # export LD_LIBRARY_PATH=/vasp/05_openmpi/install/lib:$LD_LIBRARY_PATH
   
   source ~/.bashrc
   mpirun --help
   

5. install fftw

   cd ~/vasp/06_fftw
   tar xvzf *.tar.gz
   cd fftw-3.3.10
   mkdir build
   cd build
   ../configure --prefix=/home/jacksund/vasp/06_fftw/install
   make -j 2
   make install ### Scott didn’t include this command. Typo?
   
   nano ~/.bashrc
   # ADD TO BOTTOM OF FILE
   #
   # export PATH=/home/jacksund/vasp/06_fftw/install/bin:$PATH
   
   source ~/.bashrc
   

6. install lapack (blas, cblas, lapacke, lapack)

   cd ~/vasp/07_lapack
   tar xvzf *.tar.gz
   cd lapack-3.10.1
   mv make.inc.example make.inc
   make all
   mkdir /home/jacksund/vasp/07_lapack/install
   cp *.a /home/jacksund/vasp/07_lapack/install
   cd ../install
   cp librefblas.a libblas.a
   

7. install scalapack

   cd ~/vasp/08_scalapack
   tar xvzf *.tar.gz
   cd scalapack-2.2.0
   mv SLmake.inc.example SLmake.inc
   
   nano SLmake.inc
   # Edit these lines: (leave then uncommented)
   #
   # BLASLIB = -L/home/jacksund/vasp/07_lapack/install -lblas
   # LAPACKLIB = -L/home/jacksund/vasp/07_lapack/install -llapack
   # LIBS = $(LAPACKLIB) $(BLASLIB)
   
   make all
   cp libscalapack.a ../../07_lapack/install
   

8. install vasp

   cd ~/vasp/09_vasp
   
   nano makefile.include
   # Edit these lines: (leave then uncommented)
   #
   # LIBDIR     = /home/jacksund/vasp/07_lapack/install/
   # FFTW       ?= /home/jacksund/vasp/06_fftw/install
   
   make std
   
   nano ~/.bashrc
   # ADD TO BOTTOM OF FILE
   #
   # export PATH=/home/jacksund/vasp/09_vasp/bin/:$PATH
   
   source ~/.bashrc
   

You can now use commands like mpirun -n 4 vasp_std!!! If you try this right away, you’ll see the “error” (vasp fails because no input files are present)..

Error reading item 'VCAIMAGES' from file INCAR.
Error reading item 'VCAIMAGES' from file INCAR.
Error reading item 'VCAIMAGES' from file INCAR.
Error reading item 'VCAIMAGES' from file INCAR.