??: compilation of namd

From: TAO WANG (twang_at_ssc.net.cn)
Date: Fri May 06 2011 - 00:56:41 CDT

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 ?



???: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] ?? Norman
????: 2011?5?6? 13:46
???: 'TAO WANG'
??: Namd Mailing List
??: AW: namd-l: compilation of namd




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
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

./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 ?




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