Re: compilation of namd

From: johan strumpfer (johanstr_at_ks.uiuc.edu)
Date: Fri May 06 2011 - 09:09:35 CDT

Hi Tao,

Jim would have to correct me here, but as far as I know there are no
additional compiler flags specified (i.e. other than those in
arch/*.arch) for the binaries on the website. According to my
knowledge version 9.0.30 of the intel compilers were used for those
builds.

Cheers,
Johan

------------------------------------------------------------------------------------------------------
Johan Strumpfer:         johanstr_at_ks.uiuc.edu        www.ks.uiuc.edu/~johanstr
Theoretical and Computational Biophysics Group
3115 Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews
Urbana, IL 61801, USA
------------------------------------------------------------------------------------------------------

On Fri, May 6, 2011 at 1:16 AM, Norman Geist
<norman.geist_at_uni-greifswald.de> wrote:
> 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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