Install vasp with hdf5 support

[suejeong_you]

Hi I'm trying to install vasp 6.4.0 with hdf5 support

I've downloaded hdf5 at https://www.hdfgroup.org/downloads/hdf5/
and hdf5.mod file is on /usr/local/hdf5/serial

all the lines of makefile.include in the below

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# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxNV\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DscaLAPACK \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dqd_emulate \
              -Dfock_dblbuf \
              -D_OPENMP

CPP         = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX)  > $*$(SUFFIX)

FC          = mpif90 -mp
FCL         = mpif90 -mp -c++libs

FREE        = -Mfree

FFLAGS      = -Mbackslash -Mlarge_arrays

OFLAG       = -fast

DEBUG       = -Mfree -O0 -traceback

OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o

# Redefine the standard list of O1 and O2 objects
SOURCE_O1  := pade_fit.o minimax_dependence.o
SOURCE_O2  := pead.o

# For what used to be vasp.5.lib
CPP_LIB     = $(CPP)
FC_LIB      = nvfortran
CC_LIB      = nvc -w
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1 -Mfixed
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS    = nvc++ --no_warnings

##
## 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 ?= -tp host
FFLAGS     += $(VASP_TARGET_CPU)

# Specify your NV HPC-SDK installation (mandatory)
#... first try to set it automatically
NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')

# If the above fails, then NVROOT needs to be set manually
#NVHPC      ?= /opt/nvidia/hpc_sdk
#NVVERSION   = 21.11
#NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)

# Software emulation of quadruple precsion (mandatory)
QD         ?= $(NVROOT)/compilers/extras/qd
LLIBS      += -L$(QD)/lib -lqdmod -lqd
INCS       += -I$(QD)/include/qd

# BLAS (mandatory)
BLAS        = -lblas

# LAPACK (mandatory)
LAPACK      = -llapack

# scaLAPACK (mandatory)
SCALAPACK   = -Mscalapack

LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)

# FFTW (mandatory)
FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS       += -I$(FFTW_ROOT)/include

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT  ?= /usr/local/hdf5
LLIBS      += -L$(HDF5_ROOT)/serial -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/serial

# 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  = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
#LIBS       += fftlib
#LLIBS      += -ldl

[merzuk.kaltak]

Dear Suejeong,

from your post i deduct you try to compile vasp-6.4.0 with the nvhpc toolkit and you install the hdf5 library to /usr/local/hdf5/serial. However, the variable HDF5_ROOT in your makefile.include points to

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HDF5_ROOT ?= /usr/local/hdf5

I suggest you change this to the actual installation path

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HDF5_ROOT ?= /usr/local/hdf5/serial

If you have compiled the serial version of the hdf5 library, you might encounter problems at linking stage.
Could you provide more information, like stdout and which compiler version you are using to compile vasp.

[suejeong_you]

Thanks for the answer
Reason was hdf5.mod file is missing
I'll reinstall hdf5 optional directory and retry