ionize (big, big, big system!)

From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Mon Feb 12 2007 - 10:58:32 CST

Hi,

I've started to use the IONIZE program (kindly provided by Peter
Freddolino) to add ions to a 2-million atom system. The net charge of
my system is -3,600 e. I tried to neutralize such system by using 50
processors (Altix) for 2 days, and nothing happened. Then I tried to
do it on 100 processors, and the job was killed. Now I'm trying to do
it with 500 processors (BladeCenter, AMD Opteron) and I'm waiting to
see if this time the job will be completed. So here is my question: do
you have any idea of how much time it could take to add such a big
amount of ions?

Thanks!

Michel

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