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Hello,

I want to know if one needs to install VASP by GPU, then is it any difference between generating inputfiles for GPU installed and CPU ones? what about the outputs? is the difference only in installation?
thanks in advance.

Best,
Asiyeh

Dear Asiyeh,

The installation process of VASP with the GPU support is essentially the same as for CPU but requires some specific flags and libraries in the makefile.include (see wiki here, here, and here).
The input files do not need to be changed to run the code on GPUs as VASP will try to optimize the parallelization options to leverage the advantages of the GPU architecture. In principle, the output files should be the same, however, some GPU-specific output can be found in stdout.

Thank you so much for your help!

Best regards,
Asiyeh