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
Installing VASP.5.4.1 in CentOS 6.6
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 5
- Joined: Fri Apr 23, 2010 2:54 am
Re: Installing VASP.5.4.1 in CentOS 6.6
Dear admin and all,
It seems that the small complain on fractional digits doesn't affect our calculations. Using the compiled vasp-std, we
can do the calculations very well except for the spin-poarized calculation (ISPIN = 2).
The error message is "Error EDDDAV: Call to ZHEGV failed. Returncode = 9 1 8".
Again, CentOS-6.6 + openmpi-1.6.5 + ifc 14.0.0.080 + mkl (composer_xe_2013_sp1.0.080) + FFT 3.3.3
Could you please help with us on this issue? Thanks in advance!
Ted
It seems that the small complain on fractional digits doesn't affect our calculations. Using the compiled vasp-std, we
can do the calculations very well except for the spin-poarized calculation (ISPIN = 2).
The error message is "Error EDDDAV: Call to ZHEGV failed. Returncode = 9 1 8".
Again, CentOS-6.6 + openmpi-1.6.5 + ifc 14.0.0.080 + mkl (composer_xe_2013_sp1.0.080) + FFT 3.3.3
Could you please help with us on this issue? Thanks in advance!
Ted
vaspfonda wrote: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
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: Installing VASP.5.4.1 in CentOS 6.6
Yes, small complain does not effect the calculation.
Check discussions in forum why ZHEGV appears.
Check discussions in forum why ZHEGV appears.