Re: [AMBER-Developers] Status of the "cray" targets in AmberTools/src/Makefile?

From: Thomas Cheatham <>
Date: Mon, 16 Jan 2017 22:09:42 -0700 (MST)

> > Is anyone up on the status of the cray_serial, cray_parallel and
> > cray_openmp targets in AmberTools/src/Makefile?
> I created these in response to complaints Tom and I got from the Blue
> Waters people that the 'cray' compiler option for configure did not

Yes, a number of the developers have (barely used) accounts on Blue Waters
and I do not think Cray is going away. I also do not think Cray will stop
being difficult by trying to roll and promote their own in every respect
since Cray thinks Cray does things the right way and better.

Generally we take advantage of gnu on Cray to avoid hassle, but we had
problems on Blue Waters so the powers that be assumed it was our problem
or gnu's problem (or most likely AMBER's problem despite the fact that
AMBER runs on *every* other resource we use without issue) so Dan had to
get the configure/compile for cray to work with their compilers, etc. to
eventually prove is was file system issues or simply ignored the problem
altogether. Still had to get it to work with their compilers...

Soon we will have to have special stuff for KNL, IBM, etc. as the number
of vendors seems to be expanding, however I can hope many will use common
tools, just like I can hope Jan 20th isn't around the corner...


p.s. Dan if you can look at this on BW next week, I'll look at the CPPTRAJ
|| paper :-)

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Received on Mon Jan 16 2017 - 21:30:03 PST
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