From: Joachim Hein (j.hein_at_ed.ac.uk)
Date: Mon Apr 20 2009 - 12:53:59 CDT
Hi Bin,
I have always build namd with gcc, so can't comment on performance here.
-Sorry-
Joachim
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.
>>
-- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.
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