I am trying to install VASP 6.4.2 on Ubuntu 22.04.
But the installation is not successful. And I got some gfortran errors like below.
gfortran: error: unrecognized command-line option ‘-fno-fortran-main’
gfortran: error: unrecognized command-line option ‘-Mbackslash’; did you mean ‘-fbackslash’?
OS:Ubuntu 22.04
AOCC and AOCL :4.2.0
openmpi:5.0.0
I wonder if you could help me with this issue.
Here is my makefile.inculde.
Code: Select all
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -fno-fortran-main -Mbackslash
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
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 = clang
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = clang++
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -march=native
FFLAGS += $(VASP_TARGET_CPU)
# BLAS (mandatory)
AMDBLIS_ROOT ?= /opt/amd/aocc-compiler-4.2.0
BLAS = -L${AMDBLIS_ROOT}/lib -lblis-mt
# LAPACK (mandatory)
AMDLIBFLAME_ROOT ?= /opt/amd/aocc-compiler-4.2.0
LAPACK = -L${AMDLIBFLAME_ROOT}/lib -lflame
# scaLAPACK (mandatory)
AMDSCALAPACK_ROOT ?= /opt/amd/aocc-compiler-4.2.0
SCALAPACK = -L${AMDSCALAPACK_ROOT}/lib -lscalapack
LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS)
# FFTW (mandatory)
AMDFFTW_ROOT ?= /opt/amd/aocc-compiler-4.2.0
LLIBS += -L$(AMDFFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS += -I$(AMDFFTW_ROOT)/include
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /opt/amd
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (recommended)
CPP_OPTIONS+= -Dsysv
FCL += fftlib.o
CXX_FFTLIB = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
INCS_FFTLIB = -I./include -I$(AMDFFTW_ROOT)/include
LIBS += fftlib
LLIBS += -ldl
