Hi all,
I was wondering if anyone has tried running CUDA MPI on the NVIDIA A40 cards. I’m currently using CUDA 11.0, and using AMD cpus. I’ve gotten the following to pass:
pmemd
pmemd.MPI
pmemd.cuda
It seems all REMD passes for pmemd.cuda.MPI, but for non-REMD jobs the tests fail. The issue seems to stem from the kinetic energies for some tests and the EGB+Kinetic Energies for GB tests (all other energy terms including potential energy look fine in step 1). The velocities are coming out different so I’m wondering if its an MPI issue in the CUDA code (?), but I’m not well-versed in that part of the code, so was wondering if someone could investigate that.
Thanks!
Charlie
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Received on Fri Jul 09 2021 - 08:30:02 PDT
