[gmx-users] mpi/openmp setup to avoid #1578 on 5.0

Johnny Lu johnny.lu128 at gmail.com
Fri Sep 12 17:36:54 CEST 2014

I wonder if I run with following, will I get bug 1578 of gromacs 5.0?

The number of OpenMP threads was set by environment variable
Using 12 MPI processes
Using 1 OpenMP thread per MPI process

And, is it ok to use tpr of version 5.0.1 double precision on gromacs 5.0
double precision?

I have 5.0.1 on one machine, but 5.0 on another machine.

By the way, would gromacs 5.0.1 single precision with GPU have nearly as
little truncation error (like cutting 3.212 to 3.2) as the double precision
version, in NVE simulation?

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