[gmx-developers] Threads and/or MPI

[Josh Hursey]

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 
with MPI?

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.

Josh Hursey
Earlham College Cluster Computing Lab