[molpro-user] Molpro 2010.1 with CUDA on Macbook Pro NVIDIA card

[Jacek Antoni Klos]

Dear Molpro

I compiled the recent 2010.1 molpro on my macbook pro using ifort 11.1.089 and openmpi 1.4.3 linking
CUDA code with CUDA OS X SDK 3.2.  Molpro compiles, however, when I try to run
h2o_vqz_gpu.test I get the error at the first df-ks: 

 Use fine grid record 1800.2 for energy threshold 1.0D-06
 Orbital guess generated from atomic densities. Full valence occupancy:    7


 Coulomb fitting

 Molecular orbital dump at record        2100.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
 ? Error
 ? Attempting to terminate unitialized VFI run
 ? The problem occurs in vfi3_term

 GLOBAL ERROR fehler on processor   0

How to run GPU code to avoid this error. In my CONFIG the CUDA part looks like that: 

CUDACC=/usr/local/cuda/bin/nvcc
CUDACCVERSION=
CUDACDEBUG=-g
CUDACDEFINE=-D
CUDACFLAGS="-m 64"
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p

Thanks for suggestions

Jacek Klos
UMD Chemistry, College Park, MD 20742 USA