Re: ionize (big, big, big system!)

From: Cesar Luis Avila (
Date: Mon Feb 12 2007 - 12:58:11 CST

You should check previous messages on the list, but as long as I can
recall, the ionize routine was not parallelized. So, it doesn't matter
how many processors you send the task for, you will be using only one.

L. Michel Espinoza-Fonseca escribió:
> 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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