How to build VASP

Software
Version
Cluster
VASP
6.2.1-wannier90
Dardel

Load necessary modules

# Note: apply the readonly-patch before compiling
# https://github.com/Lumi-supercomputer/LUMI-EasyBuild-contrib/blob/main/easybuild/easyconfigs/v/VASP/POTCAR-readonly.patch

module load PDC/23.12
module load cpeGNU/23.12
module load cray-fftw/3.3.10.6
module load wannier90/3.1.0-cpeGNU-23.12

Copy makefile.include to the base directory

makefile.include should be under /path/to/vasp.6.2.1.

# Precompiler options
CPP_OPTIONS= -DHOST=\"Dardel\" \
             -DMPI -DMPI_BLOCK=65536 -Duse_collective \
             -DscaLAPACK \
             -DCACHE_SIZE=4000 \
             -Davoidalloc \
             -Dvasp6 \
             -Duse_bse_te \
             -Dtbdyn \
             -Dfock_dblbuf -DnoSTOPCAR -D_OPENMP -DVASP2WANNIER90v2 -Duse_shmem

CPP        = gcc -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC         = ftn -fopenmp -fallow-argument-mismatch
FCL        = ftn -fopenmp -fallow-argument-mismatch

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

FFLAGS     = -w -march=znver2
OFLAG      = -O2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

BLAS       = 
LAPACK     =
BLACS      = 
SCALAPACK  = 
WANNIER90  = -L$(EBROOTWANNIER90)/lib -lwannier

LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) $(WANNIER90)

FFTW       ?= 
#LLIBS      += -L$(FFTW)/lib -lfftw3 -lfftw3_omp
INCS       = -I$(FFTW_INC)

OBJECTS    = fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o

OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.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

# For the parser library
CXX_PARS   = g++
LLIBS      += -lstdc++


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

Build

make

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

How to use VASP