I recently reinstalled my Linux workstation to a more recent Ubuntu version as the previous one was reaching end of support and had many bugs making some functionality unusable. I had to install the most recent (2025) version of intel oneapi base toolkit and hpc toolkit, as older ones are no longer available. I tried recompiling VASP 5.4.4.pl2, which is still the version I work wirh, checked that the makefile.include points to correct folders in the new toolkit and got an error that "ifort" is an unknown command. Turns out, intel has stopped including ifort and only includes ifx, which offloads some work to the GPU. I have not seen anything about this error in the wiki. Are there any workarounds for recompiling VASP with the most recent intel toolkits?
Compiling VASP 5.4.4.pl2 with intel oneapi 2025
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roman_malyshev
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andreas.singraber
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Re: Compiling VASP 5.4.4.pl2 with intel oneapi 2025
Hello!
Unfortunately, we do not have any installation instructions for this old VASP version available, I would highly recommend to upgrade. However, if you have a recipe for older Intel compiler versions you may still try to modify them for the latest oneAPI. Although Intel switched to their new compiler ifx instead of the now removed "classic" ifort this does not mean that the new compiler only works with offloading. By default, ifx still targets only CPUs and only if you add special compiler flags a GPU offloading is performed. Please be warned that there may be more obstacles if you proceed with this attempt. For example, there will be compiler flags in your makefile.include which were renamed or do not even have an equivalent flag in the current oneAPI compilers.
All the best,
Andreas Singraber