Dear All,
I am looking for information on the scaling properties of calculations with the pmemd.mpi under AMBER 14 and also for MMPBSA.py.MPI for estimating needed resources in an application for computing time on a supercomputer centre. Could anyone show me to some data or give some estimates? The nodes have a maximum of 28 cores (Intel Xeon processors, Sandy bridge, E5-2670, 2.6GHz). With how many nodes is a simulation is still scaling acceptably? How about the scaling properties of the paralellised MMPBSA Ptython calculation?
Thank you for any help,Best regards,Kris
p.s. I know GPUs woudl be better, but that is the next step.
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Received on Wed Sep 28 2016 - 13:00:02 PDT
