Simon -
Which pmemd do you have? If you have pmemd 3.1, then it has not been
updated. If you have pmemd 8 there is an updated configuration utility on
the amber.scripps.edu website - see the link entitled "March 2005
configuration update for pmemd" (under "Configuring Amber 8 for various
architectures"), download the tarball, and have at it. If you have pmemd 9,
then it should work fine with ifort 8 or 9, barring the occasional ifort
release that happens to be broken. The performance of pmemd has steadily
improved from 3.1 to 8 to 9, with a pretty good jump at 9 on intel chips.
What platform are you targetting?
Regards - Bob Duke
----- Original Message -----
From: "Simon Whitehead" <SJW084.bham.ac.uk>
To: <amber.scripps.edu>
Sent: Friday, May 19, 2006 5:47 AM
Subject: AMBER: Intel fortran compiler 7?
> Dear amber users,
>
> Does anyone know where i could get the ifc7 compiler so i can compile
> PMEMD? i have only got ifort9 which according to the configure script is
> incompatible, am i right about this? I would really like to get PMEMD
> going as i am simulating a big protein with a v large number of explicit
> waters.
>
> Many thanks in advance
>
> simon
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Received on Sun May 21 2006 - 06:07:11 PDT
