Hi gromacs users, Iam trying to install gromacs on IBM cluster. I have successfully installed installed fftw-3.3 version with commands=
./configure --enable-threads --enable-float make make install the set the enviroment= setenv CPPFLAGS -I/home/fftw/include setenv LDFLAGS -L/home/fftw/lib Then the gromacs installation= ./configure --prefix=/home/gromacs --host=ppc --build=ppc64 --enable-mpi --with-fft=fftw3 MPICC="mpCC" CC="xlC_r -q64" CFLAGS="-O3 -qarch=ppc64 -qtune=auto" CXX="xlC_r -q64" CXXFLAGS="-O3 -qarch=ppc64 -qtune=auto" F77="mpixlf_r" FFLAGS="-O3 -qarch=ppc64 -qtune=auto" the configure did well but while doing make mdrun i started getting error such as= source='vmdio.c' object='vmdio.lo' libtool=yes \ DEPDIR=.deps depmode=none /bin/sh ../../config/depcomp \ /bin/sh ../../libtool --tag=CC --mode=compile mpCC -DHAVE_CONFIG_H -I. -I../../src -I../../include -DGMXLIBDIR=\"/home/gromacs/share/top\" -I/home/include -O3 -qarch=ppc64 -qtune=auto -c -o vmdio.lo vmdio.c mpCC -DHAVE_CONFIG_H -I. -I../../src -I../../include -DGMXLIBDIR=\"/home/gromacs/share/top\" -I/home/include -O3 -qarch=ppc64 -qtune=auto -c vmdio.c -o vmdio.o 1506-503 (W) Option "-qlongdouble / -qldbl128" is not supported for LINUX for Power. "/usr/include/glob.h", line 166.34: 1506-276 (S) Syntax error: possible missing identifier? "/usr/include/glob.h", line 166.12: 1506-033 (S) Function __REDIRECT_NTH is not valid. Function cannot return a function. "/usr/include/glob.h", line 166.12: 1506-282 (S) The type of the parameters must be specified in a prototype. "/usr/include/glob.h", line 169.35: 1506-334 (S) Identifier glob_t has already been defined on line 113 of "/usr/include/glob.h". "/usr/include/glob.h", line 169.42: 1506-277 (S) Syntax error: possible missing ';' or ','? "/usr/include/glob.h", line 171.39: 1506-276 (S) Syntax error: possible missing identifier? "/usr/include/glob.h", line 171.13: 1506-282 (S) The type of the parameters must be specified in a prototype. "/usr/include/glob.h", line 171.13: 1506-343 (S) Redeclaration of __REDIRECT_NTH differs from previous declaration on line 166 of "/usr/include/glob.h". "/usr/include/glob.h", line 171.13: 1506-050 (I) Return type "void" in redeclaration is not compatible with the previous return type "int(const char*,int)". "/usr/include/glob.h", line 171.58: 1506-160 (S) Object globfree64 cannot be declared as type void. "/usr/include/glob.h", line 175.12: 1506-343 (S) Redeclaration of glob64 differs from previous declaration on line 169 of "/usr/include/glob.h". "/usr/include/glob.h", line 175.12: 1506-382 (I) The type "int(const char* restrict,int,int(*)(const char*,int),struct {...}* restrict)" of identifier glob64 differs from previous type "int". make[2]: *** [vmdio.lo] Error 1 make[2]: Leaving directory `/home/gromacs-4.5.5/src/gmxlib' make[1]: *** [all-recursive] Error 1 make[1]: Leaving directory `/home/gromacs-4.5.5/src/gmxlib' (cd ./src/mdlib && make ; exit 0) make[1]: Entering directory `/home/gromacs-4.5.5/src/mdlib' make[1]: *** No rule to make target `../gmxlib/libgmx_mpi.la', needed by `libmd_mpi.la'. Stop. make[1]: Leaving directory `/home/gromacs-4.5.5/src/mdlib' (cd ./src/kernel && make mdrun ; exit 0) make[1]: Entering directory `/home/gromacs-4.5.5/src/kernel' /bin/sh ../../libtool --tag=CC --mode=link mpCC -O3 -qarch=ppc64 -qtune=auto -no-undefined -version-info 6:0:0 -L/home/staff/sec/secdpal/soft/lib -o libgmxpreprocess_mpi.la -rpath /home/gromacs/lib add_par.lo compute_io.lo convparm.lo fflibutil.lo gen_ad.lo gen_vsite.lo genhydro.lo gpp_atomtype.lo gpp_bond_atomtype.lo h_db.lo hackblock.lo hizzie.lo pdb2top.lo pgutil.lo readir.lo readpull.lo resall.lo sorting.lo specbond.lo ter_db.lo tomorse.lo topdirs.lo topexcl.lo topio.lo toppush.lo topshake.lo toputil.lo tpbcmp.lo vsite_parm.lo xlate.lo ../mdlib/libmd_mpi.la -lnsl -lm libtool: link: cannot find the library `../mdlib/libmd_mpi.la' or unhandled argument `../mdlib/libmd_mpi.la' make[1]: *** [libgmxpreprocess_mpi.la] Error 1 make[1]: Leaving directory `/home/gromacs-4.5.5/src/kernel' please help! Aiswarya
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