Re: [AMBER] installation of sander.MPI

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 25 Jan 2012 14:23:34 -0500

Hmm... can you try adding the "-static" flag to the end of the "mpif90"
lines in the config.h file (which will hopefully force static linking).
The shared library libgfortran.so.1 is not available (at least not in the
standard library paths or anywhere specified by LD_LIBRARY_PATH) wherever
you are trying to run, but it was linked into the executable (which is why
you are getting this error message). You'll have to recompile if you
choose this route.

Alternatively, if you can find this library file (libgfortran.so.1), you
can add that directory to your LD_LIBRARY_PATH like so:

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH\:/folder/containing/lib/

This shouldn't happen in general if "gfortran" is the same on the node that
you compiled it on as it is on the node that you're trying to run on.

HTH,
Jason

On Wed, Jan 25, 2012 at 2:09 PM, Jorgen Simonsen <jorgen589.gmail.com>wrote:

> it returns the following
>
> opt/SUNWhpc/HPC8.2.1c/gnu/bin/mpif90 -show
> gfortran -I/opt/SUNWhpc/HPC8.2.1c/gnu/include/64
> -I/opt/SUNWhpc/HPC8.2.1c/gnu/lib/lib64 -Wl,--enable-new-dtags
> -Wl,-rpath,/opt/mx/lib/lib64
> -Wl,-rpath,/opt/SUNWhpc/HPC8.2.1c/gnu/lib/lib64
> -I/opt/SUNWhpc/HPC8.2.1c/gnu/lib/lib64
> -J/opt/SUNWhpc/HPC8.2.1c/gnu/lib/lib64
> -L/opt/SUNWhpc/HPC8.2.1c/gnu/lib/lib64 -lmpi -lopen-rte -lopen-pal
> -lnsl -lrt -lm -ldl -lutil -lpthread -lmpi_f77 -lmpi_f90
>
> On Wed, Jan 25, 2012 at 6:56 PM, Jason Swails <jason.swails.gmail.com>
> wrote:
> > What does
> >
> > /opt/SUNWhpc/HPC8.2.1c/gnu/bin/mpif90 -show
> >
> > return?
> >
> > All the best,
> > Jason
> >
> > On Wed, Jan 25, 2012 at 12:18 PM, Jorgen Simonsen <jorgen589.gmail.com
> >wrote:
> >
> >> hi all
> >>
> >> I have compiled amber10 with the following settings
> >>
> >> ./configure_amber -intelmpi -static gfortran
> >>
> >> and it compiles fine but when I try to test it I get the following error
> >>
> >> export DO_PARALLEL='mpirun -np 2'
> >> make test.parallel
> >>
> >> sander.MPI: error while loading shared libraries: libgfortran.so.1:
> >> cannot open shared object file: No such file or directory
> >> ./Run.cytosine: Program error
> >> make[1]: *** [test.sander.BASIC] Error 1
> >>
> >> my config_amber is like this
> >>
> >> # C compiler
> >>
> >>
> #------------------------------------------------------------------------------
> >> CC= gcc
> >> CPLUSPLUS=g++
> >> CFLAGS= -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -O2 -m64
> >> $(AMBERBUILDFLAGS)
> >> CPPFLAGS= -DBINTRAJ -I../netcdf/include $(AMBERBUILDFLAGS)
> >>
> >>
> >>
> #------------------------------------------------------------------------------
> >> # Fortran preprocessing and compiler.
> >> # FPPFLAGS holds the main Fortran options, such as whether MPI is used.
> >>
> >>
> #------------------------------------------------------------------------------
> >> FPPFLAGS= -I/opt/SUNWhpc/HPC8.2.1c/gnu/include/ -P -DBINTRAJ -DMPI
> >> $(AMBERBUILDFLAGS)
> >> FPP= cpp -traditional $(FPPFLAGS)
> >> FC= /opt/SUNWhpc/HPC8.2.1c/gnu/bin/mpif90
> >> FFLAGS= -O0 -fno-range-check -fno-second-underscore $(LOCALFLAGS)
> >> $(AMBERBUILDFLAGS)
> >> FOPTFLAGS= -O3 -fno-range-check -fno-second-underscore $(LOCALFLAGS)
> >> $(AMBERBUILDFLAGS)
> >> FREEFORMAT_FLAG= -ffree-form
> >>
> >>
> >>
> #------------------------------------------------------------------------------
> >> # Loader:
> >>
> >>
> #------------------------------------------------------------------------------
> >> LOAD= /opt/SUNWhpc/HPC8.2.1c/gnu/bin/mpif90 $(LOCALFLAGS)
> >> $(AMBERBUILDFLAGS)
> >> LOADCC= gcc $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> >> LOADLIB=
> >> LM= -lm
> >> XHOME= /usr/X11R6
> >> XLIBS= -L/usr/X11R6/lib64 -L/usr/X11R6/lib
> >>
> >>
> >>
> #------------------------------------------------------------------------------
> >> :
> >>
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> >
> >
> >
> > --
> > Jason M. Swails
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Candidate
> > 352-392-4032
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Jan 25 2012 - 11:30:04 PST
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