[molpro-user] Molpro 2010.1 with CUDA on Macbook Pro NVIDIA card
MayAJ1 at cardiff.ac.uk
Thu Nov 11 22:58:32 GMT 2010
There are no settings in Molpro configure for CUDA on Mac, and it has
never been tested.
It looks like you must have hand-crafted this CONFIG file, and if so
there are some non-obvious that are likely to be missing.
I'll send you a modified configure for you to try, and hopefully we can
get it running.
On 11/11/10 16:08, Jacek Antoni Klos wrote:
> 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:
> CUDACFLAGS="-m 64"
> Thanks for suggestions
> Jacek Klos
> UMD Chemistry, College Park, MD 20742 USA
> Molpro-user mailing list
> Molpro-user at molpro.net
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