How to compile and install VASP 5.4.1 on Ubuntu 16.04 LTS

Posted 2021-04-25 艾希小

This tutorial will explain how to install VASP 5.4.1 on Ubuntu 16.04 LTS.

Table of Contents

• Step 0: Before installing

• Step 1: Acquiring the necessary packages

• Step 2: Extracting the VASP source tar and adding patch

• Step 3: Setting the build procedure

• Step 4: Configuring the makefile

• Step 5: Compiling

Step 0: Before installing

As an old saying syas,

Sharpening your axe will not delay your job of cutting wood.

There is a marvelous wiki of installing VASP, highly recommend.

Assuming you have already got the source files of vasp src.

vasp.5.4.1.05Feb16.tar.gz
patch.5.4.1.14032016.gz
patch.5.4.1.03082016.gz

Step 1: Acquiring the necessary packages

Install some necessary packages.

$ sudo apt-get install make
$ sudo apt-get install g++ build-essential 
$ sudo apt-get install gfortran
$ sudo apt-get install libopenmpi-dev
$ sudo apt-get install libblas-dev
$ sudo apt-get install liblapack-dev
$ sudo apt-get install libscalapack-mpi-dev
$ sudo apt-get install libscalapack-openmpi1
$ sudo apt-get install libfftw3-dev
$ sudo apt-get install libfftw3-3

Step 2: Extracting the VASP source tar and adding patch

Go to the root directory of the VASP package.

$ tar -zxvf vasp.5.4.1.05Feb16.tar.gz
$ gunzip patch.5.4.1.14032016.gz
$ gunzip patch.5.4.1.03082016.gz
$ cd vasp.5.4.1
$ patch -p0 < ../patch.5.4.1.14032016
$ patch -p0 < ../patch.5.4.1.03082016

Step 3: Setting the build procedure

You need to copy the makefile corresponding to your build architecture. Here, I assume we are going to use the GNU compiler, so you need to copy the makefile for gfortran

$ cp arch/makefile.include.linux_gfortran makefile.include

Step 4: Configuring the makefile

You need to edit the file makefile.include and tweak some directives in the Makefile to point the compiler to the right libraries and header files. Try the following directives.

$ gedit makefile.include

or

$ vim makefile.include

# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
             -DCACHE_SIZE=4000 -Davoidalloc \
             -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
             -Duse_bse_te -Duse_shmem -Dtbdyn

CPP        = gcc -E -P -C $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC         = mpif90.openmpi
FCL        = mpif90.openmpi

FREE       = -ffree-form -ffree-line-length-none

FFLAGS     = 
OFLAG      = -O2 -mtune=native -m64
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

LIBDIR     = /usr/lib/x86_64-linux-gnu
BLAS       = -L$(LIBDIR) -lblas
LAPACK     = -L$(LIBDIR) -llapack
BLACS      = -lblacs-openmpi -lblacsCinit-openmpi -lblacsF77init-openmpi
SCALAPACK  = -L$(LIBDIR) -lscalapack-openmpi $(BLACS)

OBJECTS    = fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o \
             /usr/lib/x86_64-linux-gnu/libfftw3.a
INCS       =-I/usr/include -I/usr/lib/openmpi/include

LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o chi.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB    = $(CPP)
FC_LIB     = $(FC) 
CC_LIB     = gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB   = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this
SRCDIR     = ../../src
BINDIR     = ../../bin

Step 5: Compiling

You are now ready to compile VASP.

$ make all

Once finished without error, you would obtain the compilied files in the directory (i.e. bin/):

vasp.5.4.1/
├── arch/ ...
├── bin/ 
│    ├── vasp_gan
│    ├── vasp_ncl
│    └── vasp_std
├── build/ ...
├── src/ ...
├── makefile
├── makefile.include
└── README

More detail seeing here:

• Official site of VASP

• The VASP Manual

• Additional Contents of VASP

• VASP 5.4.1 compile