Help text for cray compilers has been added, and crayxt5 flag error
message improved.
-Dan
On Tue, Jan 17, 2017 at 1:01 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>> 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"?)
>
> './configure cray' does not work out of the box, but configure will
> guide the user as to the necessary flags. When all is said and done,
> the final configure line looks like:
>
> ./configure -nofftw3 --skip-python --with-netcdf $NETCDF_DIR -noX11
> [{-openmp | -mpi --with-pnetcdf $PNETCDF_DIR}] cray
>
> Note that the '--skip-python' flag isn't strictly required for 'cray'
> but I would probably recommend it in any help text. An external FFTW3
> is currently required for pmemd. The original reason was that there
> were errors in the built-in FFT (perhaps since fixed?) when compiled
> with cray compilers on BW (GNU too at one point). Configure checks
> that there is an external fftw library available. An external NetCDF
> library must also be specified since the bundled one has lots of
> trouble building with cray compilers. I've found that the X11 stuff is
> incompatible with cray compilers (at least on BW), so configure
> requires -noX11.
>
>> 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.
>
> I can do this along with some hints.
>
>> 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.
>
> I can improve the error message.
>
> -Dan
>
> On Tue, Jan 17, 2017 at 12:07 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>> (Something strange happened with my gmail, so I'm sending this again.
>> Apologies if you end up receiving it twice.)
>>
>> 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.
>>
>> -Dan
>>
>> 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
>> https://www.lobos.nih.gov/lcb
>
>
>
> --
> -------------------------
> Daniel R. Roe
> Laboratory of Computational Biology
> National Institutes of Health, NHLBI
> 5635 Fishers Ln, Rm T900
> Rockville MD, 20852
> https://www.lobos.nih.gov/lcb
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Wed Jan 18 2017 - 06:00:04 PST
