[gmx-developers] g_tune_pme

[Roland Schulz]

Hi Carsten,

on Cray the number of processors need to be specified by "-n" not by "-np".
I'm wandering what the best fix is:

- Should we make an extra env-variable to specify the switch "-np"/"-n"?
- or make the MPIRUN env-variable a template e.g. "mpirun -np %proc" (would
mean bOmit option could be remove, because we could check whether the
template includes the placeholder)
- or make the MPIRUN env-variable include the -np/-n switch but not a a
placeholder, e.g "mpirun -np" (would still require bOmit option)
- or add an additional  "-n" switch to g_tune_pme (thus the user could call
g_tune_pme either with -n or with -np and this would then be used to call
mpirun)

Independent of this I would suggest to also add a -downfac for a down
scaling factor. Because PME got faster in 4.5 people might use a too large
coulomb cut-off and not a too small one.

Roland



-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20100618/2587e9ea/attachment.html>