[molpro-user] MOLPRO GPU Support.

Gerald Knizia knizia at theochem.uni-stuttgart.de
Tue Mar 8 09:22:19 GMT 2011

On Monday 07 March 2011 15:18, Martin Diefenbach wrote:
> While following this thread I was wondering whether there
> were also options for producing GPU code for ATI/AMD architectures.
> Are there any plans/projects to porting the GPU code to openCL?

We are still at the beginning of making the programs GPU-aware. In our current 
development version we are working on efficient multi-parallel versions 
(mixed cpu+gpu) of DF-RHF, DF-KS and DF-MP2. These will probably only be 
available in the next Molpro release, since they are not yet fully mature. In 
the course of that we have also upgraded the CPU version of the DFT code, 
which now is actually fast (in the development version, that is).

In principle there is not much speaking against the use of openCL, too, since 
the platforms are not very different. But we first need to adjust the actual 
quantum chemistry algorithms (which need quite some restructuring for gpu use 
to be efficient) and make them efficient for one platform before looking into 
that. Also, we currently only have nvidia hardware, which restricts portable 
programming somewhat.
Gerald Knizia

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