Thank you, Mark and Berk! your suggestion was helpful and I successfully compiled on the frontend. Now I have a problem when I compile on the compute nodes. Configure was fine with these parameters:
../configure --prefix=/bgp/userinternal/cin0644a/gromacs \ --host=ppc --build=ppc64 --enable-ppc-sqrt=1 \ --disable-ppc-altivec \ --enable-bluegene --enable-fortran --enable-mpi \ --with-fft=fftw3 \ --program-suffix=_mpi_bg \ --without-x \ CC=mpixlc_r \ CFLAGS="-O3 -qarch=450d -qtune=450" \ MPICC=mpixlc_r CXX=mpixlC_r \ CXXFLAGS="-O3 -qarch=450d -qtune=450" \ CPPFLAGS="-I/bgp/userinternal/cin0644a/fftwlibs/include" \ F77=mpixlf77_r FFLAGS="-O3 -qarch=auto -qtune=auto" \ LDFLAGS="-L/bgp/userinternal/cin0644a/fftwlibs/lib" \ LIBS="-lmass" But when I compile using "make mdrun" the compilation stops in this way. creating libgmxpreprocess_mpi.la (cd .libs && rm -f libgmxpreprocess_mpi.la && ln -s ../libgmxpreprocess_mpi.la libgmxpreprocess_mpi.la) make[1]: *** No rule to make target `../mdlib/libmd_mpi.la', needed by `mdrun'. Stop. make[1]: Leaving directory `/bgp/userinternal/cin0644a/gmx/bgp/src/kernel' Any suggestion? Thanks! Fabio On 09/21/2010 12:03 AM, Mark Abraham wrote: > Hi, > > IIRC GROMACS has done something radical to FORTRAN inner loops (like > removing them) since those instructions were written. Removing > --enable-fortran will make your symptoms go away. The C inner loops will > be fine, should you ever be running mdrun on the front end nodes. > >> ... and if I add the --enable-bluegene flag : >> >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_gen_bluegene.h", >> line 163.21: 1506-1231 (S) The built-in function "__fpsub" is >> not valid >> for the target architecture. >> >> and more similar errors. > > Sure. --enable-bluegene is only useful for the mdrun binary for the > compute system. > > Mark > >> On 09/20/2010 05:35 PM, Fabio Affinito wrote: >> > Hi all, >> > I'm trying to install Gromacs on BG/P following the >> instruction reported >> > here: >> > >> > http://www.gromacs.org/Downloads/Installation_Instructions/GROMACS_on_BlueGene> > >> > I ran configure: >> > ../configure --prefix=/bgp/userinternal/cin0644a/gromacs \ >> > --enable-ppc-sqrt \ >> > --disable-ppc-altivec \ >> > --enable-fortran \ >> > --with-fft=fftw3 \ >> > --without-x \ >> > CFLAGS="-O3 -qarch=auto -qtune=auto" \ >> > CC="xlc_r -q64" \ >> > CXX="xlC_r -q64" \ >> > CXXFLAGS="-O3 -qarch=auto -qtune=auto" \ >> > CPPFLAGS="-I/bgp/userinternal/cin0644a/fftwlibs/include" \ >> > F77="xlf_r -q64" \ >> > FFLAGS="-O3 -qnoprefetch -qarch=auto -qtune=auto" \ >> > LDFLAGS="-L/bgp/userinternal/cin0644a/fftwlibs/lib" >> > >> > But when I compile with make I get this error: >> > >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 42.10: 1506-296 (S) #include file "nbkernel010_f77_single.h" not found. >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 43.10: 1506-296 (S) #include file "nbkernel020_f77_single.h" not found. >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 44.10: 1506-296 (S) #include file "nbkernel030_f77_single.h" not found. >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 45.10: 1506-296 (S) #include file "nbkernel100_f77_single.h" not found. >> > [...] >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 114.5: 1506-045 (S) Undeclared identifier nbkernel010_f77_single. >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 115.5: 1506-045 (S) Undeclared identifier nbkernel020_f77_single. >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 116.5: 1506-045 (S) Undeclared identifier nbkernel030_f77_single. >> > >> > "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",> > line 117.5: 1506-045 (S) Undeclared identifier nbkernel100_f77_single. >> > >> > >> > Do you have any hint about that? >> > >> > Thanks in advance! >> > >> > F. >> > >> > >> >> >> -- >> ********************************************* >> Fabio Affinito, PhD >> CINECA >> InterUniversity Computer Center >> Via Magnanelli, 6/3 >> Casalecchio di Reno (Bologna) ITALY >> +39/051/6171794 (Phone) >> e-mail: f.affin...@cineca.it >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the >> www interface or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- ********************************************* Fabio Affinito, PhD CINECA InterUniversity Computer Center Via Magnanelli, 6/3 Casalecchio di Reno (Bologna) ITALY +39/051/6171794 (Phone) e-mail: f.affin...@cineca.it -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists