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
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