feenstra at few.vu.nl
Thu May 26 18:07:24 CEST 2005
> Hi All,
> Is there any trick for improving the performance of a lam/mpi parallel run?
No, except waiting for the next version which should have a completely
overhauled parallelization scheme.
> I am aware of the flags : sort. shuffle and load.
You write full precision out coordinates, velocities and forces
(nstxout, nstvout, nstfout) every 100 steps (0.1 with your 1 fs
timestep). It may be that writing this amount of data to disk is the
limiting step in your case, and in any case it seems you are wasting
disk-space (although that may not be a problem for you...).
In general, full precision x and v are required only for making
re-starts, for nearly all analysis purposes, the reduced precision
coordinates (nstxtcout) will be good enough!
Most people use a 2 fs timestep and constraints (like David suggested),
and set nstxout and nstvout to something like 10000; nstfout you can set
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| _ _ ___,| K. Anton Feenstra |
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