Can anyone please share a sample input file or a script for running Gaussian 16 using GPUs?
I have tried running this test, which completed successfully:
%Mem=24GB
%Chk=water
%CPU=0-25
%GPUCPU=0-1=0-1
#RHF/6-31G(d)
water energy
0 1
O
H 1 1.0
H 1 1.0 2 120.0
END
ECHO "Job done. "
However, while running other calculations I am getting the following error:
"Accelerator Fatal Error: No NVIDIA/CUDA version of this construct available for the current device
File: /hospes/1/fernando/Gaussian/g1Failing in Thread:2
call to cuStreamCreate returned error 4: Deinitialized
Error: segmentation violation, address not mapped to object"