Re: [AMBER-Developers] (no subject)

From: David Case <>
Date: Tue, 17 Jan 2017 12:33:19 -0500

On Tue, Jan 17, 2017, Dan Roe wrote:

> 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!).

Can you say what you mean by "still works well"? Something like this:

    ./configure cray (any other options needed? can I just add -mpi
                        or -openmp flags if desired?)

    make install (or did you have to explicitly mention a
                         target like "cray_serial"?)

If/when things work like the above, it seems to me that we should
add "cray" to the allowed list of compilers in the --help message.

Also, as pointed out earlier, an explanation of how "cray" differs from
"crayxt5": I would expect most users will not understand the existing error
message without more hand-holding:

  Error: '-crayxt5' flag not compatible with 'cray' compiler target.

Dan: thanks for working on this!.....dac

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Received on Tue Jan 17 2017 - 10:00:02 PST
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