AMBER Archive (2009)
Subject: [AMBER] -np not 2^x a problem w/ sander??? update
From: Dean Cuebas (deancuebas_at_missouristate.edu)
Actually, the job was setting up, but then stopped with this job error:
0 - MPI_REDUCE_SCATTER : Invalid buffer pointer: Arguments must specify
The place I'm running sander.MPI limits np to 48.
I'm seeing a big performance hit with np 48 compared to np 32.
I don't see this performance hit with pmemd. Is this normal?
I'm doing SGLD, so I'm using sander.MPI
Thanks very much!!!