https://community.intel.com/t5/Intel-MPI-Library/How-can-I-configure-and-install-Vasp-6-5-1-with-oneAPI-enable/m-p/1732916#M12264 <P>Here is the configuration file</P><P># Default precompiler options<BR />CPP_OPTIONS = -DHOST=\"LinuxIFC\" \<BR />-DMPI -DMPI_BLOCK=8000 -Duse_collective \<BR />-DscaLAPACK \<BR />-DCACHE_SIZE=4000 \<BR />-Davoidalloc \<BR />-Dvasp6 \<BR />-Dtbdyn \<BR />-Dfock_dblbuf</P><P>CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)</P><P>FC = mpiifort -fc=ifx<BR />FCL = mpiifort -fc=ifx</P><P>FREE = -free -names lowercase</P><P>FFLAGS = -assume byterecl -w</P><P>OFLAG = -O2<BR />OFLAG_IN = $(OFLAG)<BR />DEBUG = -O0</P><P># For what used to be vasp.5.lib<BR />CPP_LIB = $(CPP)<BR />FC_LIB = $(FC)<BR />CC_LIB = icx<BR />CFLAGS_LIB = -O<BR />FFLAGS_LIB = -O1<BR />FREE_LIB = $(FREE)</P><P>OBJECTS_LIB = linpack_double.o</P><P># For the parser library<BR />CXX_PARS = icpx<BR />LLIBS = -lstdc++</P><P>##<BR />## Customize as of this point! Of course you may change the preceding<BR />## part of this file as well if you like, but it should rarely be<BR />## necessary ...<BR />##</P><P># When compiling on the target machine itself, change this to the<BR /># relevant target when cross-compiling for another architecture<BR />VASP_TARGET_CPU ?= -xHOST<BR />FFLAGS += $(VASP_TARGET_CPU)</P><P># Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)<BR /># (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)<BR />FCL += -qmkl=sequential<BR />MKLROOT ?= /path/to/your/mkl/installation<BR />LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64<BR />INCS =-I$(MKLROOT)/include/fftw</P><P># HDF5-support (optional but strongly recommended, and mandatory for some features)<BR />#CPP_OPTIONS+= -DVASP_HDF5<BR />#HDF5_ROOT ?= /path/to/your/hdf5/installation<BR />#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran<BR />#INCS += -I$(HDF5_ROOT)/include</P><P># For the VASP-2-Wannier90 interface (optional)<BR />#CPP_OPTIONS += -DVASP2WANNIER90<BR />#WANNIER90_ROOT ?= /path/to/your/wannier90/installation<BR />#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier</P><P># For machine learning library vaspml (experimental)<BR />#CPP_OPTIONS += -Dlibvaspml<BR />#CPP_OPTIONS += -DVASPML_USE_CBLAS<BR />#CPP_OPTIONS += -DVASPML_USE_MKL<BR />#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3<BR />#CXX_ML = mpiicpc -cxx=icpx<BR />#CXXFLAGS_ML = -O3 -std=c++17 -Wall<BR />#INCLUDE_ML =</P><P>&nbsp;</P><P>If I comment out HDF5 section it shows error. Is there anyway I can enable HDF5 support with oneAPI?</P> Thu, 08 Jan 2026 17:25:41 GMT SphinxGaze 2026-01-08T17:25:41Z https://community.intel.com/t5/Intel-MPI-Library/How-can-I-configure-and-install-Vasp-6-5-1-with-oneAPI-enable/m-p/1732916#M12264 <P>Here is the configuration file</P><P># Default precompiler options<BR />CPP_OPTIONS = -DHOST=\"LinuxIFC\" \<BR />-DMPI -DMPI_BLOCK=8000 -Duse_collective \<BR />-DscaLAPACK \<BR />-DCACHE_SIZE=4000 \<BR />-Davoidalloc \<BR />-Dvasp6 \<BR />-Dtbdyn \<BR />-Dfock_dblbuf</P><P>CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)</P><P>FC = mpiifort -fc=ifx<BR />FCL = mpiifort -fc=ifx</P><P>FREE = -free -names lowercase</P><P>FFLAGS = -assume byterecl -w</P><P>OFLAG = -O2<BR />OFLAG_IN = $(OFLAG)<BR />DEBUG = -O0</P><P># For what used to be vasp.5.lib<BR />CPP_LIB = $(CPP)<BR />FC_LIB = $(FC)<BR />CC_LIB = icx<BR />CFLAGS_LIB = -O<BR />FFLAGS_LIB = -O1<BR />FREE_LIB = $(FREE)</P><P>OBJECTS_LIB = linpack_double.o</P><P># For the parser library<BR />CXX_PARS = icpx<BR />LLIBS = -lstdc++</P><P>##<BR />## Customize as of this point! Of course you may change the preceding<BR />## part of this file as well if you like, but it should rarely be<BR />## necessary ...<BR />##</P><P># When compiling on the target machine itself, change this to the<BR /># relevant target when cross-compiling for another architecture<BR />VASP_TARGET_CPU ?= -xHOST<BR />FFLAGS += $(VASP_TARGET_CPU)</P><P># Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)<BR /># (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)<BR />FCL += -qmkl=sequential<BR />MKLROOT ?= /path/to/your/mkl/installation<BR />LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64<BR />INCS =-I$(MKLROOT)/include/fftw</P><P># HDF5-support (optional but strongly recommended, and mandatory for some features)<BR />#CPP_OPTIONS+= -DVASP_HDF5<BR />#HDF5_ROOT ?= /path/to/your/hdf5/installation<BR />#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran<BR />#INCS += -I$(HDF5_ROOT)/include</P><P># For the VASP-2-Wannier90 interface (optional)<BR />#CPP_OPTIONS += -DVASP2WANNIER90<BR />#WANNIER90_ROOT ?= /path/to/your/wannier90/installation<BR />#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier</P><P># For machine learning library vaspml (experimental)<BR />#CPP_OPTIONS += -Dlibvaspml<BR />#CPP_OPTIONS += -DVASPML_USE_CBLAS<BR />#CPP_OPTIONS += -DVASPML_USE_MKL<BR />#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3<BR />#CXX_ML = mpiicpc -cxx=icpx<BR />#CXXFLAGS_ML = -O3 -std=c++17 -Wall<BR />#INCLUDE_ML =</P><P>&nbsp;</P><P>If I comment out HDF5 section it shows error. Is there anyway I can enable HDF5 support with oneAPI?</P> Thu, 08 Jan 2026 17:25:41 GMT https://community.intel.com/t5/Intel-MPI-Library/How-can-I-configure-and-install-Vasp-6-5-1-with-oneAPI-enable/m-p/1732916#M12264 SphinxGaze 2026-01-08T17:25:41Z