[molpro-user] Using GPU with Cuda

David Brusson brusson at unistra.fr
Thu Oct 17 09:09:51 BST 2013


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


   D. Brusson - brusson at unistra.fr
   Ingénieur calcul du meso-centre
   UdS / Direction Informatique
   Tel. : 03 88 43 82 79

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