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

Erik Lindahl lindahl at sbc.su.se
Mon Mar 13 09:19:15 CET 2006


Check config.log for the actual error. You might also want to make  
sure that you can compile a small MPI test program.



On Mar 13, 2006, at 8:52 PM, Yinghong wrote:

> 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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