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Posted: **Fri May 31, 2024 3:21 pm**

Dear VASP Community

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

Thank you very much!

Posted: **Mon Jun 17, 2024 3:30 pm**

Dear yttang,

Was the compilation successful? If not, could you provide a log of the output to the terminal when you run your make command?

Kind regards,
Pedro

My Community

Installation problem with VASP 6.4.2

Installation problem with VASP 6.4.2

Re: Installation problem with VASP 6.4.2