VASP 6.4.1 installation issues with HDF5

[michael_walkup]

I’m trying to install VASP 6.4.1 with HDF5. In Ubuntu 24.04, I use:

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module purge
module load intel/2018a
./configure --prefix=/home/username/hdf5/hdf5-1.14.4-2 --with-zlib=/home/username/hdf5/zlib-1.3.1 CC=mpiicc FC=mpiifort CCX=mpiicpc --enable-fortran --enable-shared --build=x86_64 --enable-parallel
make
make install

and then in my VASP directory:

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make all

and I receive hundreds of lines of undefined references:

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ld: warning: libhdf5.so.8, needed by /lib/../lib64/libhdf5_fortran.so, may conflict with libhdf5.so.311
vhdf5_base.o: In function `vhdf5_base_mp_get_dimensions_':
vhdf5_base.f90:(.text+0x105): undefined reference to `h5d_mp_h5dopen_f_'
vhdf5_base.f90:(.text+0x127): undefined reference to `h5d_mp_h5dget_space_f_'
vhdf5_base.f90:(.text+0x149): undefined reference to `h5s_mp_h5sget_simple_extent_dims_f_'
vhdf5_base.f90:(.text+0x23b): undefined reference to `h5l_mp_h5lexists_f_'
vhdf5_base.f90:(.text+0x599): undefined reference to `h5l_mp_h5lexists_f_'
...

What am I configuring wrong that makes HDF5 unable to supply VASP with libhdf5.so.8?

[alexey.tal]

Dear Michael,

We have a comprehensive guide on how to install VASP in Ubuntu here.

[michael_walkup]

Thank you for the guide. I used 22.04 and followed the appropriate instructions, but upon installation using "make DEPS=1 -j", I ran into an error.

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bash: mpif90: command not found

I am using ssh to log into and install the software into the supercomputer here, so I wonder if the default instructions don't apply.

[alexey.tal]

This error means that mpif90 is not found in your environment. You should make sure that you have openmpi installed.

[michael_walkup]

I've checked and there are OpenMPI installations from version 1.4.5 up to 4.1.5. Is there some way I need to specify a version or location when compiling VASP?

[michael_walkup]

I have located the directory containing mpif90 and modified the INCS option under HDF5-support in the makefile.include. I then ran into an error:

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ml_ff_string.F:384.12:

        use ieee_arithmetic, only: ieee_is_normal
            1
Fatal Error: Can't open module file 'ieee_arithmetic.mod' for reading at (1): No such file or directory

so I updated makefile.include by adding an INCS line to have the directory containing the module files. Now I'm getting an error:

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ml_ff_c2f_interface.F:2.8:

    use iso_c_binding
        1
Fatal Error: File 'iso_c_binding.mod' opened at (1) is not a GNU Fortran module file

and I am completely stumped. Attached is the makefile.

[alexey.tal]

This error has been discussed on the forum previously. Please see here.