[molpro-user] MOLPRO GPU Support.
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
More information about the Molpro-user