In the past I have posted two sets of instructions for installing VASP (Vienna Ab-initio Simulation Package for quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set), each for VASP 5.X on an Opteron system. Now, many years later, I find myself in the position of having to install VASP once again.

The installation approach is still pretty horrible but it has improved a great deal. Previously there was a small mountain of makefiles for different architectures and one had to find a file that was "close enough" and modify as required. This process is still required, but the quantity of makefiles is dramatically reduced with improved abstraction, directory management, and a test suite.

The structure (once extracted) is as follows:

                   vasp.X.X.X (root directory)
                                |
          ------------------------------------------------
         |        |        |         |          |         |
        arch     bin     build      src     testsuite   tools

* `root/`. Holds the high-level makefile and several subdirectories.
* `root/src`. Holds the source files of VASP and a low-level makefile.
* `root/arch`. Holds a collection of `makefile.include.*` files.
* `root/build`. The different versions of VASP, i.e., the standard, gamma-only, non-collinear, and CUDA-GPU versions will be build in separate subdirectories of this directory.
* `root/bin`. Here make will store the binaries.
* `root/testsuite`. Holds a suite of correctness tests to check your build.
* `root/tools`. Holds several python scripts related to the (optional) use of HDF5 input/output files.

Installation involves copying one the makefile.include.xxx files to the root directory as makefile.include, modifying it running make. The most straightforward, used in this example, is makefile.include.linux_gnu.

Within the makefile one will have to enter the values of the Fortran library directory, the LIBDIR for Blas, LAPACK, SCALAPACK, and FFTW. c.f.,

# LIBDIR     = /opt/gfortran/libs/
LIBDIR     = /usr/local/easybuild-2019/easybuild/software/core/gcccore/10.2.0/lib64/lib
BLAS       = -L$(LIBDIR) -lrefblas
LAPACK     = -L$(LIBDIR) -ltmglib -llapack
BLACS      = 
SCALAPACK  = -L$(LIBDIR) -lscalapack $(BLACS)

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

In this particular installation, there is the use of the EasyBuild foss/2020b toolchain, which consists of GCC/10.2.0 and OpenMPI 4.0.5. Once that toolchain is loaded then one can also load FFTW/3.3.8, scalapack/2.1.0, openblas/0.3.12. Note that loading the modules will not be read by the VASP makefile. They still have to be hard-coded - it is convenient however when checking the PATH to the libraries.

The above code snippet from the makefile is a little deceptive. Something like the following is recommended instead:

# LIBDIR     = /opt/gfortran/libs/
LIBDIR     = /usr/local/easybuild-2019/easybuild/software/core/gcccore/10.2.0/lib64/lib
# BLAS       = -L$(LIBDIR) -lrefblas
# LAPACK     = -L$(LIBDIR) -ltmglib -llapack
BLACS      = 
# SCALAPACK  = -L$(LIBDIR) -lscalapack $(BLACS)

OPENBLAS_ROOT ?= /usr/local/easybuild-2019/easybuild/software/compiler/gcc/10.2.0/openblas/0.3.12/
BLASPACK    = -L$(OPENBLAS_ROOT)/lib -lopenblas

SCALAPACK_ROOT ?= /usr/local/easybuild-2019/easybuild/software/mpi/gcc/10.2.0/openmpi/4.0.5/scalapack/2.1.0
SCALAPACK   = -L$(SCALAPACK_ROOT)/lib -lscalapack

LLIBS      += $(SCALAPACK) $(BLASPACK)

# FFTW       ?= /opt/gfortran/fftw-3.3.6-GCC-5.4.1
FFTW       ?= /usr/local/easybuild-2019/easybuild/software/mpi/gcc/10.2.0/openmpi/4.0.5/fftw/3.3.8
LLIBS      += -L$(FFTW)/lib -lfftw3 -lfftw3_omp
INCS       = -I$(FFTW)/include

There is a further issue. If one is using GCC 10.x or greater there will be an argument mismatch. An error will occur like the following:

Error: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar)

To get around this an additional Fortran flag must be added, resulting in:

#  For gcc-10 and higher require -fallow
FFLAGS     = -w -march=native -fallow-argument-mismatch

Another interesting error is that VASP has only been built for up to GCC7. The use of GCC 10 and MPI will result in an error and the reader_base.F file needs to be patched. This has been discussed on the VASP forums, which also has a copy of the patchfile. Modify the headers if necessary and apply the patch. e.g.,

patch < reader.patch 
patching file reader_base.F

Following this, an incremental build of the three core VASP binaries should work.

make std
make gam
make ncl