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Re: [ESPResSo] Question P3M method...

From: Owen Hickey
Subject: Re: [ESPResSo] Question P3M method...
Date: Sun, 4 Oct 2009 16:23:26 +0200

Hey I am not sure exactly what you're doing but it looks like you're specifying all the parameters for p3m such that there is nothing for it to tune...  I wonder what might happen if you altered your call to p3m to the following:
lappend nb_interactions [list coulomb $bjerrum p3m tunev2 accuracy $acc]

you can actually see the tuning happening via the standard output if you simply do

puts [coulomb $bjerrum p3m tunev2 accuracy $acc]

I hope that helps!


2009/10/2 Salvador Herrera Velarde <address@hidden>

I am trying to run some simulations using the P3M method, I wan to use the automatic tuning with the following set of parameters:
set bjerrum 1.55
set acc     1.0e-04
set rc_p3m  2.5
set mesh    32
set cao     5
set alpha   0.8
lappend nb_interactions [list coulomb $bjerrum p3m tunev2 accuracy $acc r_cut $rc_p3m mesh $mesh cao $cao alpha $alpha  ]

However, I don't know where the tuning parameters are reported.  
I took a look in the checkpoitn.gz file and it contains the same parameters!
could you help me to handle this?

thanks a lot,


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