AW: compilation of namd

From: Norman Geist (
Date: Fri May 06 2011 - 00:46:01 CDT

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: [] Im Auftrag
Gesendet: Freitag, 6. Mai 2011 04:09
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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