Paul Whitford wrote:
I am running gromacs on a machine with altivec support. My understanding is I have to use MVAPICH on this machine.

There is no coupling between altivec and MPI varirant.

I occasionally have runs crash and I receive the following error


n559(0): Loaded with Money

n536(14): 14 - MPI_ALLREDUCE : Null communicator
n536(14): [14] [] Aborting Program!
n559(0): 0 - MPI_ALLREDUCE : Null communicator
n559(0): [0] [] Aborting Program!
Cleaning up all processes ...Cleaning up all processes ...done.


Does this indicate a problem with the machine, mvapich, or gromacs? Again, this doesn't always happen, just sometimes (which makes me suspect it is a machine issue). Any advice on where the problem might be would be helpful. thanks in advance.

If it is reproducible it could be MPI or GROMACS. I use openmpi, and sometimes when I abort a job the next one will not start, but the one after, due to some leftovers somewhere on the system.

Unless this is reproducible it is impossible to debug, otherwise it could even be flaky hardware.


-Paul


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David van der Spoel, Ph.D.
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