[gmx-users] Installation of Gromacs into BG/L

[Hiroshi Fujisaki]

Dear Gromacs users,

I am now trying to install gromacs into our BlueGene facility,
but I fail when I do make. (configure seems to be fine.) 
The link to the FFTW library does not seem to work. 
I use fftw-2.1.5. I attach the excerpt of the make log file here 
(the last part of the log).

####################################################################################

cc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -maltivec -mabi=altivec -mcpu=7450 -mtune=970 -o mdrun glaasje.o gctio.o init_sh.o ionize.o do_gct.o relax_sh.o repl_ex.o xutils.o md.o mdrun.o genalg.o  -L/bgl/local/fftw-2.1.5/lib ../mdlib/.libs/libmd_d.a -L/usr/X11R6/lib ../gmxlib/.libs/libgmx_d.a -lnsl /bgl/local/fftw-2.1.5/lib/librfftw.a /bgl/local/fftw-2.1.5/lib/libfftw.a -lm /usr/X11R6/lib/libXm.so -lXt -lSM -lICE -lXext -lXp -lX11
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x56): In function `read_int':
/u/walkup/download/fftw-2.1.5/fftw/wisdom.c:224: undefined reference to `__ctype_b'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x62):/u/walkup/download/fftw-2.1.5/fftw/wisdom.c:224: undefined reference to `__ctype_b'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x9e):/u/walkup/download/fftw-2.1.5/fftw/wisdom.c:229: undefined reference to `__ctype_b'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0xfa): In function `eat_blanks':
/u/walkup/download/fftw-2.1.5/fftw/wisdom.c:209: undefined reference to `__ctype_b'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x102):/u/walkup/download/fftw-2.1.5/fftw/wisdom.c:209: undefined reference to `__ctype_b'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x126):/u/walkup/download/fftw-2.1.5/fftw/wisdom.c:209: more undefined references to `__ctype_b' follow
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x26a): In function `toupper':
/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/sys-include/ctype.h:176: undefined reference to `__ctype_toupper'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x276):/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/sys-include/ctype.h:176: undefined reference to `__ctype_toupper'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x28e): In function `tolower':
/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/sys-include/ctype.h:170: undefined reference to `__ctype_tolower'
/bgl/local/fftw-2.1.5/lib/libfftw.a(wisdom.o)(.text+0x29a):/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/sys-include/ctype.h:170: undefined reference to `__ctype_tolower'
/bgl/local/fftw-2.1.5/lib/libfftw.a(rader.o)(.text+0x128): In function `fftwi_twiddle_rader':
/u/walkup/download/fftw-2.1.5/fftw/rader.c:273: undefined reference to `__divi64'
/bgl/local/fftw-2.1.5/lib/libfftw.a(rader.o)(.text+0x244):/u/walkup/download/fftw-2.1.5/fftw/rader.c:321: undefined reference to `__divi64'
/bgl/local/fftw-2.1.5/lib/libfftw.a(rader.o)(.text+0x470): In function `fftw_twiddle_rader':
/u/walkup/download/fftw-2.1.5/fftw/rader.c:190: undefined reference to `__divi64'
/bgl/local/fftw-2.1.5/lib/libfftw.a(rader.o)(.text+0x590):/u/walkup/download/fftw-2.1.5/fftw/rader.c:238: undefined reference to `__divi64'
/bgl/local/fftw-2.1.5/lib/libfftw.a(rader.o)(.text+0x8ac): In function `create_rader_aux':
/u/walkup/download/fftw-2.1.5/fftw/rader.c:115: undefined reference to `__divi64'
/bgl/local/fftw-2.1.5/lib/libfftw.a(rader.o)(.text+0xa7c):/u/walkup/download/fftw-2.1.5/fftw/rader.c:59: more undefined references to `__divi64' follow
collect2: ld returned 1 exit status
make[3]: *** [mdrun] Error 1
make[3]: Leaving directory `/project2/gaussden/fujisaki/src/gromacs-3.3.1/src/kernel'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/project2/gaussden/fujisaki/src/gromacs-3.3.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/project2/gaussden/fujisaki/src/gromacs-3.3.1/src'
make: *** [all-recursive] Error 1

########################################################################################

I appreciate your help.

Best wishes,

-- 
Hiroshi Fujisaki <fujisaki at bu.edu>