Install Request: VASP Compiled with HDF5 Support

[Georgesaba]

I have noticed when trying to use py4vasp on VASP output files that the vaspout.h5 file is missing and as a result following the tutorials is becoming difficult.

Support told me to send a install request as there is no version on myriad currently compatible.

"
py4vasp extracts all information from the HDF5 output so you need to make sure to compile VASP adding -DVASP_HDF5 to the CPP_OPTIONS in the makefile.include. You will also need to add the HDF5 library to the include (INCS) and linking (LLIBS) instructions. py4vasp also requires a VASP version > 6.2 and because py4vasp is developed alongside VASP, we recommend that you use versions of these two codes released about at the same time for maximum compatibility.
"

[kaibinary]

Got confirmation that VASP won't be included as part of the initial software set (UCL-ARC/hpc-spack#44) so will need to build by hand.

Got another request 1573392 is asking for VASP 6.4.0 and above, ideally with GPU support.

[kaibinary]

NVFORTRAN-W-0951-Extraneous tokens ignored following # directive (vhdf5_base.F: 360)
NVFORTRAN-W-0951-Extraneous tokens ignored following # directive (vhdf5_base.F: 390)
mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.5 -Mfree -Mbackslash -Mlarge_arrays -fast -I/shared/ucl/apps/nvhpc/2022_221/Linux_x86_64/22.1/compilers/extras/qd/include/qd -I/shared/ucl/apps/fftw/3.3.10/nvidia-2022-22.1/include -I/shared/ucl/apps/hdf/5-1.10.5/gnu-4.9.2/include  -c vhdf5_base.f90
NVFORTRAN-F-0004-Corrupt or Old Module file /shared/ucl/apps/hdf/5-1.10.5/gnu-4.9.2/include/hdf5.mod (vhdf5_base.F: 9)
NVFORTRAN/x86-64 Linux 22.1-0: compilation aborted

Probably need to recompile HDF5 with NVHPC after the break...

[heatherkellyucl]

This really needs to wait until after the RHEL9 upgrade, for both versions.

• VASP 6.4.3 cpu version is tested with intel-oneapi-compilers-2024.0.2 (and intel mpi and mkl) or gcc-12.3.0, openmpi-4.1.6 and mkl. Need newer OS for the newer OneAPI versions.
• GPU version tested with nvhpc-24.1, openmpi-4.1.6 (CUDA-aware), mkl, cuda 11.8
• and all have hdf5 1.14.0 in their tested toolchains at https://www.vasp.at/wiki/index.php/Toolchains.

We have

• [email protected] +fortran +mpi +hl for CPU in the Spack stack,
• cuda-aware [email protected] in the GPU Spack stack.
• We're using cuda 12.2, need to check on that for VASP.

Would need another hdf5 that depended on the cuda-aware openmpi, I think.

Don't have any nvhpc or Intel compilers in those stacks yet, do need to add them in future.

Spack does have a VASP 6.4.3 recipe with hdf5, and can build the nvhpc version.

[nhleocn]

Thanks for this. Do we know the timeline when this RHEL9 upgrade would happen?

Also, we are not using HDF5, so maybe it is not a big problem if it is not compiled.