[gmx-developers] Fix for 2 small problems in the cmake for gmx 4.5.5

[Szilárd Páll]

On Thu, Mar 1, 2012 at 11:03 PM, Christoph Junghans <junghans at votca.org> wrote:
> Am 1. März 2012 13:45 schrieb Szilárd Páll <szilard.pall at cbr.su.se>:
>> On Thu, Mar 1, 2012 at 9:23 PM, Ake Sandgren <ake.sandgren at hpc2n.umu.se> wrote:
>>> On Thu, 2012-03-01 at 18:17 +0100, Szilárd Páll wrote:
>>>> Hi,
>>>>
>>>> Regarding the linking fix, I think we do not always need Fortran,
>>>> Gromacs compiles just fine without a Fortran compiler on X86_64. On
>>>> what platform/compiler did you have linking issues? I suspect that the
>>>> fix might not work in case if there is no Fortran compiler available.
>>>
>>> Ubuntu Linux using intel compiler.
>>> As soon as there is a fortran source file built and then included in the
>>> gmxlib you would most likely need it to build the shared lib with the
>>> fortran compiler instead of the C compiler. It's far more easy to do it
>>> that way then figuring out what the fortran runtime lib might be for
>>> what ever fortran compiler have been used and then explicitly add that
>>> at shared lib creation time.
>>>
>>> So whenever the fortran kernels are used for whatever reason...
>>>
>>> I'll see if i can come up with a better fix...
>>
>> Right, but as far as I know we only have Fortran kernels for IBM BG
>> and I don't know of any other Fortran code. However, someone else
>> shoud pitch in here because I might as well be wrong. Devs, anyone?
> There are fortran kernels, but they are overwritten by sse, altivec,
> bluegene or any other non-generic kernel. That means even if you
> compile them in on x86_64 they will never be used.
>
> When using cmake one can only enable one acceleration method. The
> automatic default will usually lead to sse acceleration.
>
> We benchmarked the fortran(!=power6) vs. the c kernels on Power6 using
> IBM's xl compilers two years ago, but the difference was small.

Thanks for the detailed clarification. So then I assume the short
answer is: no, there is no other Fortran code, but the nobonded
kernels for IBM BG.

--
Szilárd


>> On the other hand, I myself have compiled with Intel Compiler on
>> Ubuntu and not only and never had problems. Are you using some
>> external libraries except FFTW (BLAS, LAPACK)?
>>
>>>> Could you please submit the patches separately to gerrit.gromacs.org?
>>>
>>> I'll try to remember that tomorrow.
>>
>> Thanks! Feel free to just push patches to gerrit whenever you find something!
>>
>> Here's the guide with the few lines of command you'll need to set up
>> your git for gerrit: http://www.gromacs.org/Developer_Zone/Git/Gerrit
>>
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>
>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
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