FFT, CUDA, and Parallelization

[Tyler Gubb]

Hello,

I am curious what the current CUDA support is (i.e. for the development 
trunk and future development).  I have a linux box with two Quadro cards 
and would like to run simulations with FFT and possibly matrices on the 
cards.  Attempts to compile MPI parallel + CUDA support have gone 
surprisingly swimmingly.  However the poor cards are quickly overwhelmed 
for memory as DBCSR loads (Intel MPI is being used and each process takes a 
chunk), but the Global/CUDA/Memory flag was removed after revision 13531. 
 Strangely, running the executable compiled without the -D__DBCSR_CUDA flag 
results in the same error. 

On a somewhat related note, the computer in question is not in a cluster. 
 Is OpenMP thus the optimal method for running in parallel (versus MPI)? 
 If so, then how would CUDA be utilized (assuming it can be)?

Lastly, I'd like to give a sincere thank you to the developers for their 
hard work and dedication to the CP2K project.

Cheers,
T. Gubb
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