Re: [gmx-users] error on compilation on BlueGene/P
- Original Message - From: Fabio Affinito Date: Tuesday, September 21, 2010 19:58 Subject: Re: [gmx-users] error on compilation on BlueGene/P To: Discussion list for GROMACS users > Like for the frontend, the --enable-fortran is the problem. > Maybe it could be useful to update the instruction page :) Done, thanks. Mark -- gmx-users mailing listgmx-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
Re: [gmx-users] error on compilation on BlueGene/P
Like for the frontend, the --enable-fortran is the problem. Maybe it could be useful to update the instruction page :) Fabio On 09/21/2010 10:54 AM, Mark Abraham wrote: > > > - Original Message - > From: Fabio Affinito > Date: Tuesday, September 21, 2010 18:51 > Subject: Re: [gmx-users] error on compilation on BlueGene/P > To: Discussion list for GROMACS users > >> 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! > > > Normally that would be symptomatic of an earlier error in make (or maybe > configure). Please check carefully. > > Mark > -- * 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 listgmx-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
Re: [gmx-users] error on compilation on BlueGene/P
- Original Message - From: Fabio Affinito Date: Tuesday, September 21, 2010 18:51 Subject: Re: [gmx-users] error on compilation on BlueGene/P To: Discussion list for GROMACS users > 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! Normally that would be symptomatic of an earlier error in make (or maybe configure). Please check carefully. Mark -- gmx-users mailing listgmx-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
Re: [gmx-users] error on compilation on BlueGene/P
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 listgmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Sea
Re: [gmx-users] error on compilation on BlueGene/P
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 listgmx-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 -- gmx-users mailing listgmx-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
RE: [gmx-users] error on compilation on BlueGene/P
Hi, I think you shouldn't enable fortran. Berk > From: f.affin...@cineca.it > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] error on compilation on BlueGene/P > Date: Mon, 20 Sep 2010 17:50:48 +0200 > > ... 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. > > > F. > > 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 listgmx-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 -- gmx-users mailing listgmx-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
Re: [gmx-users] error on compilation on BlueGene/P
... 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. F. 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 listgmx-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
[gmx-users] error on compilation on BlueGene/P
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 listgmx-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
