Hi,
I'd appreciate your help with this issue. I'm trying to run Gaussian accelerated MD with pmemd.cuda_SPFP.MPI in both Amber/20 and Amber/22 but the output files (gamd.log and gamd-restart.dat) are yielding zero energies. Should I include extra flags in the input file that indicates that I'm running in multiple GPUs? If that's the solution, what would these flags be? Sincerely,
Yisel
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Received on Tue Nov 07 2023 - 16:00:02 PST
