This tutorial will explain how to install VASP 5.4.1 on a Linux Debian system. The developers of VASP have completely remade the compilation procedure. Personally, I believe they have done a marvelous job and the new compilation system will make compiling VASP significantly easier.
For installing VASP 4.6.38, you can refer to my previous blogpost.
If you are interested in compiling VASP 5.3.5 using the old procedure, have a look at this tutorial.
sudo apt-get install make gfortran libopenmpi-dev libfftw3-dev libblas-dev liblapack-dev libscalapack-openmpi1
Extract the VASP sources and go to the root directory of the VASP package.
tar -xvzf vasp.5.4.1.tar.gz cd vasp.5.4.1
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 -v arch/makefile.include.linux_gfortran makefile.include
You need to tweak some directives in the Makefile to point the compiler to the right libraries and header files. For my Linux Debian system, I have used the following directives:
# Precompiler options CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \ -DCACHE_SIZE=4000 -Davoidalloc \ -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \ -DnoAugXCmeta -Duse_bse_te \ -Duse_shmem -Dtbdyn CPP = gcc -E -P -C $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 FCL = mpif90 FREE = -ffree-form -ffree-line-length-none FFLAGS = OFLAG = -O2 OFLAG_IN = $(OFLAG) DEBUG = -O0 LIBDIR = /usr/lib/x86_64-linux-gnu BLAS = -L$(LIBDIR) -lblas LAPACK = -L$(LIBDIR) -llapack BLACS = -L$(LIBDIR) -lblacs-openmpi -lblacsCinit-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 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
You are now ready to compile VASP!
When compiling, I encountered the same error as for VASP 5.3.5 relating to the
us.f90:1403.10: USE us 1 Error: 'setdij' of module 'us', imported at (1), is also the name of the current program unit
The way to resolve this error, is by changing the names. The way we are going to do that, is by applying a patch to this file. You can download the patch file here. The patch was created for VASP 5.3.5, but works fine for VASP 5.4.1. Just place it in the same directory as where the VASP sources reside (
src) and apply the patch by typing:
wget http://www.ivofilot.nl/downloads/vasp535.patch patch -p0 < vasp535.patch
This will change the names automatically. You will receive a message such as
patching file us.F
make, the compilation will resume.