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could ab initio support running mpi?

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could ab initio support running mpi?

I am wondering could the ab initio protocol be run using mpi? for example:

mpi -np 4 AbinitioRelax.linuxgccrelease @flags > folding.log

will this command faster the whole project?


Mon, 2010-07-05 01:13

The executeable released with 3.1 is not MPI compatible. I can get you an MPI compatible version if you need one.

MPI does not speed up Rosetta. When Rosetta runs in MPI, it runs independent trajectories on each processor. So, 500 independent Rosetta instances will create 500 structures in the same amount of time as one 500-way MPI instance on 500 processors. The advantage to MPI is A) non-independent processors can communicate, meaning that they can output to a shared directory without overwriting each others' results (rather than running in 500 directories), and B) some clusters won't LET you run without MPI.

Tue, 2010-07-06 07:29