Re: compiling error of NAMD2.7b1

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Mon Apr 20 2009 - 13:12:01 CDT

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.
>>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:21:56 CST