[AMBER-Developers] (no subject)

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 17 Jan 2017 12:04:37 -0500

The 'cray' compiler target still works well on Blue Waters for serial
and openmp. The mpi target initially only built for AmberTools but not
for pmemd. Only took some minor fixing to get it to work though -
seems like some C-style comments made it into the Fortran source code
(.Devs, please don't do that!).

There are a bunch of flags that end up being required for the 'cray'
target, but the checks in configure point them out. The only remaining
issue is that the compiler version check function now has a hard-coded
call to the compiler with a '--version' flag, which is not supported
by cray compilers (probably others as well) and which generates a
spurious error message. The comment in configure2 seems to indicate it
may only be needed for OSX so it may be better to only perform this
call when on an OSX platform.

I can add documentation to configure about cray compilers if no one
has objections.


On Tue, Jan 17, 2017 at 9:04 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> On Tue, Jan 17, 2017 at 8:54 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>> On Tue, Jan 17, 2017 at 12:09 AM, Thomas Cheatham <tec3.utah.edu> wrote:
>>> p.s. Dan if you can look at this on BW next week, I'll look at the CPPTRAJ
>>> || paper :-)
>> Deal - I'll check it out today.
>> -Dan
> Unfortunately Blue Waters appears to be moving about as fast as
> molasses today, so it might not get done until tomorrow.
> -Dan

Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Tue Jan 17 2017 - 09:30:02 PST
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