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-- B. Lachele Foley, PhD '92,'02 Assistant Research Scientist Complex Carbohydrate Research Center, UGA 706-542-0263 lfoley.ccrc.uga.edu ----- Original Message ----- From: Jason Swails [mailto:jason.swails.gmail.com] To: AMBER Developers Mailing List [mailto:amber-developers.ambermd.org] Sent: Wed, 24 Feb 2010 15:29:15 -0500 Subject: Re: [AMBER-Developers] mpif77 & Fortran 90 > On Wed, Feb 24, 2010 at 3:19 PM, Lachele Foley <lfoley.ccrc.uga.edu> wrote: > > I see. I think I can fix this with a symlink. > > > > I had to install an updated gfortran a while back to get certain bits of > amber to install at all, so I can't just reset my path or everything else > will break. And... see below. > > > > First off, mpif77 -showme is actually mpif77 -show on my system. Because > it can't ever be easy... Sigh. > > > > byron:installer>mpif77 -show > > g77 -L/opt/gm/lib64 -L/opt/gm/lib > -I/scratch2/programs/mpich2-1.2.1/include > -L/scratch2/programs/mpich2-1.2.1/lib -L/scratch2/programs/mpich2-1.2.1/lib > -lmpich -lopa -lpthread -lrt > > > > byron:installer>mpif90 -show > > gfortran -L/opt/gm/lib64 -L/opt/gm/lib > -I/scratch2/programs/mpich2-1.2.1/include > -I/scratch2/programs/mpich2-1.2.1/include > -L/scratch2/programs/mpich2-1.2.1/lib -L/scratch2/programs/mpich2-1.2.1/lib > -lmpichf90 -lmpichf90 -lmpich -lopa -lpthread -lrt > > > > However, and this is important: > > > > byron:installer>which g77 > > /usr/bin/g77 > > byron:installer>which gfortran > > /usr/local/bin/gfortran > > byron:installer>ls /usr/bin/gfortran > > /usr/bin/gfortran > > byron:installer>ls /usr/local/bin/g77 > > ls: /usr/local/bin/g77: No such file or directory > > > > So, I'll retry with a normal config file and a symlink from > /usr/local/bin/g77 to /usr/local/bin/gfortran. > > > > At home, that's the default: > > > > lf.macha ~> ls -l /usr/bin/g77 > > lrwxrwxrwx 1 root root 8 2009-06-08 07:45 /usr/bin/g77 -> gfortran > > Is there a reason you can't rebuild your MPI? I was running into a > similar problem earlier trying to configure mpich2 with the intel > compilers. Just running ./configure; make; make install caused the > configure script to pick ifort for the f90 compiler, but it picked > gfortran as the f77 compiler since ifort is technically just f90 (so > mpif77 failed for amber since it was using the intel flags :)). I got > around this by setting env. variables F77=ifort, F90=ifort, FC=ifort, > CC=icc (to cover all my bases, FC was probably unnecessary). Is this > unnecessary? I just think it's possible that a symbolic link that > makes gfortran pretend to be g77 may have unanticipated > consequences... but maybe not. > > > > > Thanks! > > > > :-) Lachele > > -- > > B. Lachele Foley, PhD '92,'02 > > Assistant Research Scientist > > Complex Carbohydrate Research Center, UGA > > 706-542-0263 > > lfoley.ccrc.uga.edu > > > > > > ----- Original Message ----- > > From: case > > [mailto:case.biomaps.rutgers.edu] > > To: AMBER Developers Mailing List > > [mailto:amber-developers.ambermd.org] > > Sent: Wed, 24 Feb 2010 14:45:24 > > -0500 > > Subject: Re: [AMBER-Developers] mpif77 & Fortran 90 > > > > > >> On Wed, Feb 24, 2010, Lachele Foley wrote: > >> > >> > Trying to make parallel. Get many complaints like below. Fixes, so > >> > far anyway, if I change config.h auto-generated FC=mpif77 to FC=mpif90. > >> > (ia64 if relevant) Not sure where to fix or if it will cause trouble > >> > elsewhere. > >> > >> Which version of mpi? What does "mpif77 -showme" report? What about > >> "mpif90 -showme"? How did you configure the MPI? > >> > >> Here's the deal. There are two things that might require f90 support: > >> One is just to compile ordinary (non-mpi) code; somehow you seem to have > >> an mpif77 that doesn't call an f90 compiler; for me, I get something like > >> this: > >> > >> poincare% mpif77 -showme > >> gfortran -I/home/case/amber11/include -L/home/case/amber11/lib -lmpi_f77 > >> -lmpi > >> -lopen-rte -lopen-pal -lutil > >> > >> which is fine. > >> > >> The second aspect is whether or not you need f90 bindings to MPI itself. > >> Amber doesn't use these, and we can set things like "--disable-mpi-f90" > when > >> configuring openmpi. Thus, I get things like this: > >> > >> poincare% mpif90 -showme > >> > -------------------------------------------------------------------------- > >> Unfortunately, this installation of Open MPI was not compiled with > >> Fortran 90 support. As such, the mpif90 compiler is non-functional. > >> > -------------------------------------------------------------------------- > >> > >> > >> So, we can't just replace mpif77 with mpif90 in config.h, because that > would > >> make things fail for most folk. We(you) need to figure out what > compiler > >> your mpif77 is calling, and why. Then we need to update the > installation > >> instructions to tell people how to avoid this problem. > >> > >> ...dac > >> > >> > >> _______________________________________________ > >> AMBER-Developers mailing list > >> AMBER-Developers.ambermd.org > >> http://lists.ambermd.org/mailman/listinfo/amber-developers > >> > > > > _______________________________________________ > > AMBER-Developers mailing list > > AMBER-Developers.ambermd.org > > http://lists.ambermd.org/mailman/listinfo/amber-developers > > > > > > -- > --------------------------------------- > Jason M. Swails > Quantum Theory Project, > University of Florida > Ph.D. Graduate Student > 352-392-4032 > > _______________________________________________ > AMBER-Developers mailing list > AMBER-Developers.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber-developers > _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Wed Feb 24 2010 - 13:00:03 PST