Re: [AMBER] Amber11 compile issue

From: Ross Walker <ross.rosswalker.co.uk>
Date: Sat, 18 Sep 2010 23:28:40 -0700

Hi Anuradha

This looks to be a problem with bugfix.8. A similar thing has occurred with
other parallel builds. Basically bugfix.8 added the -fast flag to the
loadline which was previously missing. This can improve performance but
-fast with the Intel compilers implies static linking and unfortunately a
lot of mpi installations do not include static versions of the libraries.
Hence why it says it cannot locate the library.

Try the following:

in $AMBERHOME/src/config.h change

PMEMD_FOPTFLAGS=-fast

to

PMEMD_FOPTFLAGS=-ipo -O3 -no-prec-div -xP

and try building again and now it should work fine.

Unfortunately the list of options changes with every version of the intel
compilers, hence why the use of -fast is so appealing. However, I think we
will need to release an update to bugfix.8 that removes the -fast from the
link stage and tries to be smarter in the options that are used.

All the best
Ross

/\
\/
|\oss Walker

---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------

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Received on Sat Sep 18 2010 - 23:30:03 PDT
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