Re: [AMBER] installation of sander.MPI

From: Jorgen Simonsen <jorgen589.gmail.com>
Date: Wed, 25 Jan 2012 20:09:46 +0100

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

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Received on Wed Jan 25 2012 - 11:30:03 PST
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