Atro -
I have attached the config.h I use on franklin, an xt4 at NERSC. You may
need to dink with the netcdf settings; there may be other
installation-specific problems. I have found that I pretty much have to sit
down and read the user guide for the installation I am dealing with and go
from there more often than not, and unfortunately, not all machine setups
are the same for otherwise similar machines (one reason I did not get around
to extending the xt3 setup to handle xt4 - they were completely different,
at least between bigben.psc.edu (xt3) and franklin.nersc.gov (xt4)). So
anyway, here it is, no warranty included...
Regards - Bob Duke
----- Original Message -----
From: "Atro Tossavainen" <atro.tossavainen+amber.helsinki.fi>
To: <amber.scripps.edu>
Sent: Wednesday, May 21, 2008 3:17 AM
Subject: Re: AMBER: massively parallel computation
>> A quick comment.. We observe increased performance on up to 1024 cores
>> on our cray xt4 for a system of ~600.000 atoms using pmemd.
>
> Can you please post your configuration files for PMEMD for the XT4?
> There's one at the CSC and Finnish researchers might like to benefit
> from this possibility too :-)
>
> --
> Atro Tossavainen (Mr.) / The Institute of Biotechnology at
> Systems Analyst, Techno-Amish & / the University of Helsinki, Finland,
> +358-9-19158939 UNIX Dinosaur / employs me, but my opinions are my
> own.
> < URL : http : / / www . helsinki . fi / %7E atossava / > NO FILE
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Received on Sun May 25 2008 - 06:07:14 PDT
