Re: compiling error of NAMD2.7b1

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Mon Apr 20 2009 - 14:49:07 CDT

I'm afraid I've never built for an XT3; I ran into the PGI compiler bug
on an XT5 (where an mpi linux charm++ build works fine). Sorry I can't
offer more specific advice for this case. Maybe someone else on the list
knows...?
Best,
Peter

Joachim Hein wrote:
> Peter,
>
> how do you build the charm++ for this? Might be a miss understanding on
> my part, but so far I didn't spot architecture files for the Cray-XT
> when using PGI. The ones in arch/mpi-crayxt (charm 6.1 source) are just
> littered with references to gcc.
>
> Thanks
> Joachim
>
> Peter Freddolino wrote:
>> You should be able to build using PGI if you add -DMISSING_mm_cvtsd_f64
>> to your build flags. The current version of the PGI compiler doesn't
>> fully support SSE2; we've already reported this as a bug to them, and it
>> will be fixed in the next release of their compiler.
>>
>> I've never compared the speed of PGI vs. gcc, certainly not on that
>> platform. The frequent comment that gcc hurts performance is in
>> comparison to icc on x86-related architectures.
>>
>> Best,
>> Peter
>>
>> BIN ZHANG wrote:
>>> Hi, Joachim:
>>>
>>> I will definitely try this. But I heard before that gcc might affect the
>>> efficiency of NAMD significantly, did you notice this?
>>>
>>> Another thing that might worth mention is that, I can compile NAMD2.6
>>> with PGI on the same machine without any problem.
>>>
>>> Thanks,
>>> Bin
>>>
>>>
>>> On Apr 20, 2009, at 4:05 AM, Joachim Hein wrote:
>>>
>>>>> zhngbn_at_gmail.com wrote:
>>>>>> Dear all:
>>>>>>
>>>>>> I was trying to compile the NAMD2.7b1 version on a CRAY-XT3
>>>>>> supercomputer, and get the following error that I do not understand.
>>>>>>
>>>>>> PGCC-W-0277-Cannot inline function _mm_set_pd - data type mismatch
>>>>>> (/opt/pgi/7.0.7/linux86-64/7.0-7/include/CC/iostream: 882)
>>>>>> PGCC-W-0277-Cannot inline function _mm_set_pd - data type mismatch
>>>>>> (/opt/pgi/7.0.7/linux86-64/7.0-7/include/CC/iostream: 883)
>>>>>> PGCC-W-0277-Cannot inline function _mm_set_pd - data type mismatch
>>>>>> (/opt/pgi/7.0.7/linux86-64/7.0-7/include/CC/iostream: 884)
>>>>>>
>>>>>> Does this look familiar to you guys? Any idea what would be the
>>>>>> problem?
>>>>>>
>>>>>> Thanks a lot.
>>>>>> Bin
>>>> Hi Bin,
>>>>
>>>> try using the gcc compiles on a Cray XT.
>>>>
>>>> module swap PrgEnv-pgi PrgEnv-gnu
>>>>
>>>> You need to do this for all: charm++, FFTW, TCL and namd
>>>>
>>>> I have no problems building XT executables with gcc and have not
>>>> received any problem reports for the ones I build (knock on wood).
>>>>
>>>> Hope this helps.
>>>>
>>>> Best wishes
>>>> Joachim
>>>>
>>>>
>>>>
>>>> --
>>>> The University of Edinburgh is a charitable body, registered in
>>>> Scotland, with registration number SC005336.
>>>>
>

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