Syntax error in vasp.6.4.1 minimax_functions1D.F
Posted: Wed May 17, 2023 10:00 am
I try to compile vasp.6.4.1std on a centos 7 cluster with
compilers: intel_oneapi2022, gcc11.2, openmpi-4.1.1.
I use makefile.include.intel_ompi_mkl_omp with a few modifications (makefile.include is attached below).
I get a syntax error.
Your help is required, Thanks.
mpif90 -fopenmp -free -w -O2 -I/usr/local/intel_oneapi2022/mkl/2022.0.2/include/fftw -I/usr/include -c minimax_functions1D.f90
minimax_functions1D.F:365:132:
365 | ZP(2)= -QDPP(1)/QDPP(12) + QDPP(3)*Z**2/QDPP(40) - (QDPP(17)*Z**4)/QDPP(672)
|
1
Error: Syntax error in argument list at (1)
minimax_functions1D.F:445:132:
445 | D2_F_BETA_LRS= -QDPP(1)/QDPP(12) + QDPP(3)*Z**2/QDPP(40) - (QDPP(17)*Z**4)/QDPP(672)
|
1
Error: Syntax error in argument list at (1)
make[2]: *** [minimax_functions1D.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[2]: Leaving directory `/home/amihai/src/vasp.6.4.1/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/amihai/src/vasp.6.4.1/build/std'
make: *** [std] Error 2
]$ cat makefile.include
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90
FREE = -free
FFLAGS = -w
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = icpc
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 ?= -xHOST
#FFLAGS += $(VASP_TARGET_CPU)
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -mkl
MKLROOT ?= /usr/local/intel_oneapi2022/mkl/2022.0.2
INCS =-I$(MKLROOT)/include/fftw
# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
##SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
##LLIBS += -L${SCALAPACK_ROOT}/lib -lscalapack
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
LLIBS += -L/usr/lib64 -lhdf5_fortran
INCS += -I/usr/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
#CPP_OPTION += -Dsysv
#FCL = mpif90 fftlib.o -qmkl
#CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib
compilers: intel_oneapi2022, gcc11.2, openmpi-4.1.1.
I use makefile.include.intel_ompi_mkl_omp with a few modifications (makefile.include is attached below).
I get a syntax error.
Your help is required, Thanks.
mpif90 -fopenmp -free -w -O2 -I/usr/local/intel_oneapi2022/mkl/2022.0.2/include/fftw -I/usr/include -c minimax_functions1D.f90
minimax_functions1D.F:365:132:
365 | ZP(2)= -QDPP(1)/QDPP(12) + QDPP(3)*Z**2/QDPP(40) - (QDPP(17)*Z**4)/QDPP(672)
|
1
Error: Syntax error in argument list at (1)
minimax_functions1D.F:445:132:
445 | D2_F_BETA_LRS= -QDPP(1)/QDPP(12) + QDPP(3)*Z**2/QDPP(40) - (QDPP(17)*Z**4)/QDPP(672)
|
1
Error: Syntax error in argument list at (1)
make[2]: *** [minimax_functions1D.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[2]: Leaving directory `/home/amihai/src/vasp.6.4.1/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/amihai/src/vasp.6.4.1/build/std'
make: *** [std] Error 2
]$ cat makefile.include
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90
FREE = -free
FFLAGS = -w
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = icpc
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 ?= -xHOST
#FFLAGS += $(VASP_TARGET_CPU)
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -mkl
MKLROOT ?= /usr/local/intel_oneapi2022/mkl/2022.0.2
INCS =-I$(MKLROOT)/include/fftw
# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
##SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
##LLIBS += -L${SCALAPACK_ROOT}/lib -lscalapack
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
LLIBS += -L/usr/lib64 -lhdf5_fortran
INCS += -I/usr/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
#CPP_OPTION += -Dsysv
#FCL = mpif90 fftlib.o -qmkl
#CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib