Thanks, Bob,
Your pmemd code has been compiled easily on Opteron with g95. I will buy
the
ifort with its libs, etc. and stop provoking you all together :).
Cheers!
yong
-----Original Message-----
From: owner-amber-developers.scripps.edu
[mailto:owner-amber-developers.scripps.edu] On Behalf Of Robert Duke
Sent: Thursday, September 01, 2005 5:04 AM
To: amber-developers.scripps.edu
Subject: Re: amber-developers: Intel compiler
Yong -
F90/F95 just allows us to do some many more things than F77 that can help
with both software quality and performance. Given that I am pretty much
entirely focused on code, this has a big impact on me. Obviously you did
not mean to cause offense but were frustrated. To me, ifort is worth the
price for the performance, and I would figure out what licensing scheme
would work best to make using it feasible (the $280 academic license is an
enduser license, tied to an individual; I did not see info on node-locked
licenses but that may be more practical if you have a bunch of students).
As Ross or somebody else said, g95 can be used to at least compile, and
one
of the guys in the core group can undoubtedly help you with problems you
are
having there. I also have hopes that gfortran will work out well; Dave
Konerding mentioned something about gcc 4 now having decent performance on
the pentium 4 (and that should be the backend for gfortran). I have not
messed with this stuff to any great extent so far because of my focus on
performance, but I hope to get configs/testing done prior to the 9
release.
My understanding is that you have friendly user access to the xt3 at psc
and
will be using 8/pre-9 there. Let me know what you think (though pre-9 and
the xt3 are both still works in progress, and should get better ;-) Best
Regards - Bob
----- Original Message -----
From: "Yong Duan" <duan.UCDAVIS.EDU>
To: <amber-developers.scripps.edu>
Sent: Wednesday, August 31, 2005 10:09 PM
Subject: RE: amber-developers: Intel compiler
>
> I should probably stop provoking you too often or too hard :).
>
> Cheers!
>
> yong
> ************
> I'll even buy the soap. I originally refrained from saying anything
> because
>
> my blood pressure was too high.
> Regards - Bob
>
>
>
Received on Wed Apr 05 2006 - 23:49:53 PDT
