AW: compilation of namd

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Fri May 06 2011 - 01:16:56 CDT

Hi,
 
no I don’t know their flags, but I think you could just ask them. I can’t imagine any reason why they shouldn’t tell you. But it’s always better to get a little into the things, to understand what the flags do and where they could have an impact.
 
Best regards
 
Norman Geist.
 
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von TAO WANG
Gesendet: Freitag, 6. Mai 2011 07:57
An: 'Norman Geist'
Cc: 'Namd Mailing List'
Betreff: ??: namd-l: compilation of namd
 
Thank you
But, do you know how namd’s guy compile the binary version Linux-x86_64-ibverbs on namd’s website ?
What is their compiler flags ?
TAO
 
发件人: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] 代表 Norman Geist
发送时间: 2011年5月6日 13:46
收件人: 'TAO WANG'
抄送: Namd Mailing List
主题: AW: namd-l: compilation of namd
 
Hi,
 
well, there are many compiler flags that can increase performance, and also the opposite. You could try the auto optimization levels like –O3 for example, I think the icc must have parameters like this. But to high optimization levels can come with unstable binarys or bad portability. U can also try to fit the compilation to your hardware, but that also restrict portability, if you want to run the same binary on different architectures like amd -> intel, or Xeon -> opteron. But you should really try the optimization flags.
 
Mit freundlichen Grüßen
 
Norman Geist.
 
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von TAO WANG
Gesendet: Freitag, 6. Mai 2011 04:09
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: compilation of namd
 
Dear all,
I have successfully compiled namd 2.8b1 by the following command
 
./build charm++ net-linux-x86_64 iccstatic ibverbs ifort --no-build-shared --with-production
./config Linux-x86_64-icc --charm-arch net-linux-x86_64-ibverbs-ifort-iccstatic --cxx icpc
 
And this version run well.
 
Then I download the binary version Linux-x86_64-ibverbs of namd 2.8b1
 
I found this version is faster than my compiled version by 10%
 
My complier is ifort and icc 11.1
 
Is there anyone knows how they compile the binary version Linux-x86_64-ibverbs on namd’s website, so that their version is faster than mine ?
Thanks
TAO
 

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