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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: Tue, 02 Mar 2010 10:44:16 -0500 Subject: Re: [AMBER-Developers] configure_openmpi > On Tue, Mar 2, 2010 at 8:04 AM, case <case.biomaps.rutgers.edu> wrote: > > On Tue, Mar 02, 2010, Jason Swails wrote: > >> > >> I was wondering if there is a specific reason why the > >> --disable-mpi-f90 flag was put in configure_openmpi. > > > > Just to save time in a long compile, and to avoid problems that might > arise > > from a feature we don't use. > > > >> I've always changed FC from mpif77 to mpif90 simply because > >> it feels more natural.... > > > > Well, as a "tester", I'd prefer that you do what users would be doing, so > that > > if there *are* problems, we find them out as soon as possible. > > I did occasionally forget to change to mpif90, so I suppose I did test > mpif77 occasionally :) (though I never built lam or openmpi that came > bundled since i prefer my current MPI. I'm guessing a large number of > users will be in this boat, too, though I'm not sure). > > > > >> the recent change in configure from mpif77 to mpif90. > > > > OK, I give up. Ross doesn't understand this, and Lachele doesn't, and > you > > don't. I guess I can't expect users not to be confused. Go ahead and > update > > Given your explanation above, I don't think it's terribly hard to > understand. A downside of using mpif77, though, is if someone built > their own MPI before trying to compile amber. If someone has the > intel compiler suite and naively (like I did when I first started, and > I think like Lachele did when her mpif77 pointed to g77) used > (configure; make; make install) without specifying F77, F90, and CC > beforehand, the configure script will attempt to use a .real. F77 > compiler. Thus, mpif77 pointed at gfortran/g77 while mpif90 pointed > at ifort and mpicc pointed at icc (all by default). mpif77 then > failed to build amber after running ./configure -mpi intel since > gfortran didn't recognize all the intel flags, but mpif90 worked. > Since this happened to me, I obviously think this would be the issue > more users would have (with their own MPIs rather than the ones we > provide), but again my experience is very limited and I could be > completely wrong. > > There are trade-offs to either choice, and with my limited experience > I'm hardly qualified to provide suggest a definitive *better* option. > I'll update configure_openmpi to maintain consistency with the current > version of configure, though this can be changed back if it's decided > the alternative is the better option. My main concern was the change > in configure that would make compilation fail with the built-in > openmpi. > > > configure_openmpi. > > > > ....dac > > All the best, > Jason > > -- > --------------------------------------- > 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 Tue Mar 02 2010 - 08:00:03 PST