Installing VASP.5.4.1 in CentOS 6.6
Posted: Wed Mar 02, 2016 12:40 pm
Dear all,
I have installed VASP.5.4.1 in AMD successfully except for some small complain "Recommended relationship between
field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.", can anybody help me with
this? Will this complain affect the calculations? Thanks in advance.
CentOS-6.6 + openmpi-1.6.5 + mkl (composer_xe_2013_sp1.0.080) + FFT 3.3.3
Here is my makefile.include file.
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
-DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
-DnoAugXCmeta -Duse_bse_te \
-Duse_shmem -Dtbdyn
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90
FCL = mpif90 -mkl
FREE = -free -names lowercase
FFLAGS = -assume byterecl
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
FFTROOT =/public/software/mathlib/fftw/3.3.3/double/include
MKLROOT =/public/software/compiler/intel/composer_xe_2013_sp1.0.080/mkl
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_openmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
INCS =-I$(FFTROOT)
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
OBJECTS_O1 += fft3dfurth.o 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 getshmem.o
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
I have installed VASP.5.4.1 in AMD successfully except for some small complain "Recommended relationship between
field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.", can anybody help me with
this? Will this complain affect the calculations? Thanks in advance.
CentOS-6.6 + openmpi-1.6.5 + mkl (composer_xe_2013_sp1.0.080) + FFT 3.3.3
Here is my makefile.include file.
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
-DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
-DnoAugXCmeta -Duse_bse_te \
-Duse_shmem -Dtbdyn
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90
FCL = mpif90 -mkl
FREE = -free -names lowercase
FFLAGS = -assume byterecl
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
FFTROOT =/public/software/mathlib/fftw/3.3.3/double/include
MKLROOT =/public/software/compiler/intel/composer_xe_2013_sp1.0.080/mkl
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_openmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
INCS =-I$(FFTROOT)
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
OBJECTS_O1 += fft3dfurth.o 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 getshmem.o
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin