[molpro-user] Using GPU with Cuda

Andy May MayAJ1 at cardiff.ac.uk
Thu Oct 17 11:20:51 BST 2013


Only certain parts of Molpro can use CUDA, did you try running one of 

I'm afraid I don't have any CUDA enabled machine to test directly.

Best wishes,


On 17/10/13 09:09, David Brusson wrote:
> Hi,
> I'm trying to run molpro cuda version. So I configured it that way :
> $ ./configure -mpp -mppbase /usr/local/openmpi-1.6.i13/include/ -icc
> -ifort -j 16 -noopenmp -openmpi -cuda -nvcc -sm_20 -prefix $MOLPROPATH
> It compiles and runs well... except that it does not use GPU at all
> (checked with nvidia-smi). Did I forgot something or made something wrong ?
> Thank you for your time
> David

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