[gmx-users] Gromacs3.3 Compilation on IBM powerpc

Yinghong xieyh at hkusua.hku.hk
Mon Mar 13 20:52:09 CET 2006

Dear users:

I have successfully installed fftw2.1.3 and single version Gromacs3.3 on IBM powerpc Aix5.2.0.0 with the following environmental variables:

setenv CC xlc
setenv MPICC mpcc
setenv F77 xlf
setenv CXX xlC
setenv CPPFLAGS -I.../fftw_213/include
setenv LDFLAGS -L.../fftw_213/lib
setenv CFLAGS "-O3 -qarch=pwr4 -qtune=pwr4 -qansialias -w"
setenv FFLAGS "-O3 -qarch=pwr4 -qtune=pwr4 -qansialias -qstrict -w"

Now, I would like to compile the parallel version of Gromacs3.3, and I did it as the follows:
1. make disclean;  
2. ./configure --prefix=$HOME/gromacs33 --exec-prefix=$HOME/gromacs33 --enable-float --disable-fortran --disable-largefile --without-x --disable-
vectorized-sqrt --with-fft=fftw2 --enable-mpi --program-suffix=_mpi

It is worthy noting that the all parameters for ./configure are the same as perviously successful single version, except that "--enable-mpi --program-suffix=_mpi" is added in compiling MPI version. However, compilation can not pass because of the following reason. If anybody encountered such an error, could you give me some suggestion? How to deal with it? Any help will be extermely appreciately.

checking for style of include used by make... GNU
checking dependency style of xlc... none
checking for mpxlc... mpcc
checking whether the MPI cc command works... yes
checking how to run the C preprocessor... mpcc -E
* Using CFLAGS from environment variable *
checking whether byte ordering is bigendian... yes
checking for egrep... grep -E
checking for ANSI C header files... no
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking for int... yes
checking size of int... configure: error: cannot compute sizeof (int), 77
See `config.log' for more details.

Xie Yinghong
Hong Kong University
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