On Fri, Sep 17, 2010, manoj singh wrote:
> For what reason you was to compile parallel version of AT, as none of its
> exes scales on the multiprocessor (as for as I know).
This is not correct: both NAB and ptraj can make use of multiple cpus.
Parallel options are discussed in sections 1.2 and 10.4 of the AmberTools
Users' Manual.
However, the general point is valid: nobody should compile the parallel
version just because it is "there". Make sure you have exhausted the
capabilities of the serial versions version, that is, that you have many
ptraj or NAB jobs that are taking days to complete.
....dac
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Received on Fri Sep 17 2010 - 09:30:05 PDT
