[gmx-users] compiling Gromacs on Sun cluster

Choon Peng cpchng at bii.a-star.edu.sg
Thu Sep 26 15:34:31 CEST 2002

Dear all,

  Wonder if anyone successfully installed Gromacs on a Sun cluster using
Sun's MPI?
I could install FFTw using Sun MPI but got stuck with Gromacs.
Standalone version of Gromacs works, compiled with Sun's compiler.

I found 2 things:
If I set LIBS="-lm", I get
checking for mpxlc... cc
checking whether the MPI cc command works... configure: error: Cannot
compile and link MPI code with cc

If I set LIBS="-lmpi -lm", I get
checking for cc... cc
checking for C compiler default output... a.out
checking whether the C compiler works... configure: error: cannot run C
compiled programs.
If you meant to cross compile, use `--host'.

I have the following environmental variables:
CPPFLAGS="-I/usr/local/include -I/opt/SUNWhpc/include"
LDFLAGS="-L/usr/local/lib -L/opt/SUNWhpc/lib"

and ran ./configure --enable-float --enable-mpi
(where I'm trying single precision version. I got double precision single
CPU version working before this).

Hope someone can help. Been struggling for weeks already :)
Thank you.

Mr. Choon-Peng CHNG
Scientific Programmer
BioInformatics Institute (BII), A-STAR
21, Heng Mui Keng Terrace, Rm 03-53, Singapore 119613
Tel (O): (65) 68746173 Fax (O): (65) 67781250

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