Dear users:
I am trying to install LAMMPS with REAX package on Bluegene cluster. I
have successfully done this job on other kinds of clusters, but I
couldn't do this on Bluegene. I could installed LAMMPS without REAX on
Bluegene. So it seems that there is a problem with linking of REAX
code which is written with FORTRAN to the main code of LAMMPS which is
a C++ code.
compiling on a blue gene requires special care and knowledge about
the hard and software. first of all, you have to be aware that you
have to do a cross compilation. that is particularly an issue for
the library files.
My question is whether there is any special flag setting required for the "reax_SYSLIB" or any other option?
The error which I receive is as follows.
/home/lammps-16Apr10/lib/reax/reax_reac.F:130: more undefined references to `do_lio' follow
/home/lammps-16Apr10/lib/reax/reax_reac.F:130: undefined reference to `e_wsle'
this looks like you compiled the library with a fortran compiler
than doesn't match the runtime libraries that you provide when
linking the whole binary.
and some similar errors.
I have also included the related part of my Makefile for reax package.
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
this is nonsense. those files are for intel fortran, you'll have
to figure out what would be the corresponding runtime libraries
for the bluegene runtime environment. have a look at the documentation
and search for how you should link c++ and fortran codes into one
executable.
or
reax_SYSLIB = -lreax
reax_SYSPATH = -L/home/lammps-16Apr10/lib/reax
I appreciate in advance any help.
i strongly suggest to consult with your local support staff
for the machine. i have compiled on BG/Ls before, and some
of the stuff is not easy to comprehend for somebody that
is not well accustomed for using those.
with reference to previous recent discussions on the list
about (static) memory requirements for reaxx, i would also
be concerned that you need to adjust parameters in the fortran
part to be able to run at all, since blue gene machines don't
tend to have that much local memory on the node cards...
cheers,
axel.