<div>Hi Carsten,</div><div><br></div><div>on Cray the number of processors need to be specified by "-n" not by "-np". I'm wandering what the best fix is:</div><div><br></div><div>- Should we make an extra env-variable to specify the switch "-np"/"-n"?</div>
<div>- 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) </div><div>- 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)</div>
<div>- 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)</div><div><br></div><div>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.</div>
<div><br></div><div>Roland</div><div><br></div><div><br></div>
<br>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov" target="_blank">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>