Re: amber-developers: Extra Points Calculation

From: Volodymyr Babin <>
Date: Tue, 11 Nov 2008 14:23:31 -0500 (EST)

On Tue, November 11, 2008 14:18, Ilyas Yildirim wrote:
> While the subject has minimization in it, I have a quick question: Is it
> possible to use more than 2 CPUs in Thermodynamic Integration
> minimization? I could never use 4 CPUs when I wanted to do minimization
> with icfe set to either 1 or 2. Everything works fine with 2 CPUs, but not
> with 4 CPUs in the minimization process. I use mpich2 and amber9.

Could you provide more details on what happens with > 2 cpus?
An easily runnable test-case that shows the problem would also be
very helpful.

Have a great day,
Received on Fri Dec 05 2008 - 14:29:06 PST
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