Installing VASP.5.4.1 in CentOS 6.6

Questions regarding compilation of VASP on various platforms.

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Installing VASP.5.4.1 in CentOS 6.6

Postby vaspfonda » 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
vaspfonda
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Posts: 5
Joined: Fri Apr 23, 2010 2:54 am

Re: Installing VASP.5.4.1 in CentOS 6.6

Postby vaspfonda » Thu May 19, 2016 11:54 am

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

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
vaspfonda
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Posts: 5
Joined: Fri Apr 23, 2010 2:54 am

Re: Installing VASP.5.4.1 in CentOS 6.6

Postby admin » Mon May 23, 2016 2:12 pm

Yes, small complain does not effect the calculation.
Check discussions in forum why ZHEGV appears.
admin
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Posts: 2916
Joined: Tue Aug 03, 2004 8:18 am


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