[gmx-developers] Threads and/or MPI
joshh at cs.earlham.edu
Thu May 27 03:08:31 CEST 2004
I have a couple general questions regarding thread and MPI support in
GROMACS. After reading some documentation from LAM-MPI they state that
they are thread safe as long as only one thread per rank is using MPI,
otherwise it breaks.
Does the threaded version of GROMACS work with out MPI? Does it work
I tried building a version of GROMACS with thread support, but have
been unable to get it to run with more than one thread. In the
configure script are the --enable-mpi and --enable-threads flags
mutually exclusive? I had them both turned on when I compiled.
Thanks for all of your help.
Earlham College Cluster Computing Lab
More information about the gromacs.org_gmx-developers