Re: amber-developers: Extra Points Calculation

From: Lachele Foley <>
Date: Tue, 11 Nov 2008 15:00:17 -0500

I made clean first.

I just did a serial run (despite any complaints about not being able to get to it). It gives the same, or very similar, 14000-step result.

Attached is input and output from a short series of 14-step runs (serial, MPI with one proc, MPI with 2 procs, MPI with 4 procs). Let me know if I misunderstood you and there was some other set of runs that would be better. It hardly looks as if it's done anything.

:-) Lachele
B. Lachele Foley, PhD '92,'02
Assistant Research Scientist
Complex Carbohydrate Research Center, UGA
----- Original Message -----
From: Volodymyr Babin
Sent: Tue, 11 Nov
2008 14:38:10 -0500
Subject: Re: amber-developers: Extra Points
> On Tue, November 11, 2008 14:23, Lachele Foley wrote:
> > Is there any remote chance that having only recompiled the parallel sander
> > using the patch, but not the serial sander, would have made a difference?
> > I think those are independent of each other (hence the requirement for
> > "make clean"), but I've been wrong before.
> I never investigated this personally, but, it seems to me very likely
> that if you first make serial, then configure parallel and then make
> parallel without 'make clean', the resulting sander.MPI may be broken.
> With 'make clean' before 'make parallel' everything should be fine.
> Volodymyr

Received on Fri Dec 05 2008 - 14:29:33 PST
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