Question

I’m trying to compile a piece of scientific code called DLPOLY (with multicore processing support). Instructions online for how to do this seem to be out of date, and the makefile only includes examples for big computing clusters and not a home computer.

Instructions are as follows:

Generic target template

unknown_platform:

    $(MAKE) LD="path to FORTRAN90 Linker-loaDer" \
    LDFLAGS="appropriate flags for LD (MPI libraries)" \
    FC="path to FORTRAN90 compiler" \
    FCFLAGS="appropriate flags for FC (MPI include)" \
    EX=$(EX) BINROOT=$(BINROOT) $(TYPE)

I have gfortran and open-mpi installed via homebrew, along with the Xcode CLTs. I don’t mind using, e.g., macports if it’s easier.

edit: e.g. I tried this:

    LD="ld"
    LDFLAGS="-L/usr/local/lib"
    FC="gfortran"
    FCFLAGS="-I/usr/local/include/"

but then get this error:

   'Use mpi_module' must change to 'Use mpi' in 'comms_module.f90'

   gfortran -I/usr/local/include/ kinds_f90.f90
   Undefined symbols for architecture x86_64:
     "_MAIN__", referenced from:
         _main in libgfortranbegin.a(fmain.o)
   ld: symbol(s) not found for architecture x86_64
   collect2: ld returned 1 exit status
   make[1]: *** [kinds_f90.o] Error 1

so I have no idea what I need to do. After further googling, I then tried:

  LD="mpif90"
  LDFLAGS="-m64"
  FC="mpif90"
  FCFLAGS="-m64"

but I got a similar error message…

Answer 1

Progress has been made. It starts compiling with these settings, though I don’t properly understand them:

$(MAKE) FC="mpif90" LD="mpif90 -o" \
LDFLAGS="-O2 -ffast-math" \
FFLAGS="-c -O2 -ffast-math"\
EX=$(EX) BINROOT=$(BINROOT) $(TYPE)

But eventually errors-out with:

mpif90 -c -O2 -ffast-math set_bounds.f90
set_bounds.f90:36.23:

zero_plus = Nearest( 0.0_wp , 1.0_wp)
1
Error: Result of NEAREST underflows its kind at (1)