AMBER: Compile AMBER 9 on TACC Ranger super computer

From: jialei <>
Date: Wed, 13 Aug 2008 22:26:07 +0000


Dear AMBER Users,

I am trying to compile AMBER9 on the
Texas Advance Computing Center (TACC)'s Ranger machine
( I cannot complete compiling the parallel
version. Could anyone please help me? Thank you very much. Here is the details of my problems:

Ranger has AMD Opteron processes. So I
set the configuration to “./configure -mpich2 -opteron pgf90”.

Due to problems of using native MPI
programs on ranger (mvapich2 and openmpi), I have compiled a version
of Mpich2 in my local directory with the pgi compilers. And I used
this Mpich2 to compile AMBER9.

The AMBER9 parallel compilation process
stopped with the follow error message:

“ /usr/bin/ld: skipping incompatible
/share/home/00654/tg458141/local/mpich2-1.0.7/lib/libmpichf90.a when
searching for -lmpichf90
/usr/bin/ld: cannot find -lmpichf90
make[1]: *** [sander.MPI] Error 2”

On the AMBER reflector, Dr. Ross Walker
suggested that compiling mpich2 and AMBER9 in the 32bit setting may solve
the problem. So I tried to compile mpich2 and AMBER9 again by setting
'-tp p7' to force 32bit compilation. However, same error messages
were obtained when compiling AMBER9.

When I tried to use intel 10.1 compiler
on Ranger to compile Mpich2 and AMBER9, I got the following error message:

“ checking for C compiler default
output file name... a.out
checking whether the C compiler
works... configure: error: cannot run C compiled programs.
If you meant to cross compile, use
See `config.log' for more details.”

Any suggestions are appreciated.


Lei Jia

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Received on Sun Aug 17 2008 - 06:07:15 PDT
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