[gmx-users] Suggestion for g_tune_pme

Jim Kress jimkress_58 at kressworks.org
Tue Jun 9 01:35:12 CEST 2009

Actually, I was incorrect about the use of MPI commands.  As a matter of
fact, if you don't have your default hostfile set up properly, you will get
incorrect results since g_tune_pme will only look at the one node on which
you started it.


> -----Original Message-----
> From: gmx-users-bounces at gromacs.org 
> [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Jim Kress
> Sent: Monday, June 08, 2009 7:20 PM
> To: 'Discussion list for GROMACS users'
> Subject: [gmx-users] Suggestion for g_tune_pme
> A small suggested change to g_tune_pme.  Allowing the 
> specification of the executable on all the nodes would be 
> appreciated since I (at least) follow the suggestion in the 
> installation directions and suffix my parallel version of 
> mdrun with _mpi, so the executable is mdrun_mpi, not mdrun.
> You might also want to point out, in the documentation, that 
> one can include the normal mpi commands in the g_tune_pme 
> command.  For example, ./g_tune_pme -np 24 -hostfile 
> ethfile24 -s cpeptide_md_PME.tpr works just fine.
> Jim
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