Re: compiling error of NAMD2.7b1

From: BIN ZHANG (zhngbn_at_gmail.com)
Date: Mon Apr 20 2009 - 13:41:01 CDT

Dear peter:

Thanks for your reply. I just modified the arch file according to
your suggestion, but the exactly same error showed up again.

Now my .arch file looks like:

=======================================================
NAMD_ARCH = CRAY-XT3
CHARMARCH = mpi-crayxt3
CHARMOPTS =
# need -lgmalloc because normal Catamount malloc is horribly slow

CXX = CC -I/usr/include -DMEMUSAGE_USE_SBRK -DNO_SOCKET -
DDUMMY_VMDSOCK -DNOHOSTNAME -DNO_GETPWUID -DNAMD_NO_STDOUT_FLUSH -
DNAMD_NO_O_EXCL -DMISSING_mm_cvtsd_f64
# added the -DMISSING_mm_cvtsd_f64 flag to avoid pgi inline problem.
CXXOPTS = -fast
CXXNOALIASOPTS = -Msafeptr=arg,global,local,static -Minfo=all -
Mneginfo=loop
#CXXNOALIASOPTS = -fast -Mnodepchk -Msafeptr=arg,global,local,static -
Minfo=all -Mneginfo=loop
# -fastsse with -Mnodepchk -Msafeptr=arg,global,local,static produces
bad code

CC = cc
COPTS = -fast

=======================================================

Thanks,
Bin

On Apr 20, 2009, at 11:12 AM, 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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