I have tried install and I get message as bellow:
installation done in SMP using intel compliers + intel mkl + LAM MPI (on intel compilers).
sander modules installation needs ifort, so can't use mpich (using gfortran).
just changed the MPI_HOME to /usr/local/lam, and edit the config.h to use hf77 instead of ifort
evb_pimd_init.PIMD.o out_evb.PIMD.o \
../lmod/lmod.a ../lapack/lapack.a ../blas/blas.a \
../lib/nxtsec.o ../lib/sys.a ../netcdf/lib/libnetcdf.a -L/usr/local/lam/lib -L/usr/local/lam/lib -llammpio -llamf77mpi -lmpi -llam -laio -laio -lutil -lpthread /opt/intel/mkl/10.0.010//lib/64/libmkl_lapack.a /opt/intel/mkl/10.0.010//lib/64/libmkl_ipf.a -L/opt/intel/mkl/10.0.010//lib/64 -lguide -lpthread -ldl
/bin/mv sander.MPI sander.LES.MPI sander.PIMD.MPI ../../exe
make[1]: Leaving directory `/usr/local/amber9/src/sander'
Installation of Amber9 (parallel) is complete at Thu Feb 12 15:13:32 MYT 2009.
ptmlxsmp:/usr/local/amber9/src #
Vijay Manickam Achari
(Phd Student c/o Prof Rauzah Hashim)
Chemistry Department,
University of Malaya,
Malaysia
vjramana.gmail.com
--- On Wed, 11/2/09, Ross Walker <ross.rosswalker.co.uk> wrote:
> From: Ross Walker <ross.rosswalker.co.uk>
> Subject: RE: [AMBER] amber9 installation problem in SMP IA64
> To: vjrajamany.yahoo.com, "'AMBER Mailing List'" <amber.ambermd.org>
> Date: Wednesday, 11 February, 2009, 1:56 AM
> Hi Vijay,
>
> I would highly recommend installing ifort on an Intel IA64
> machine. I have used this many times for AMBER 9 with much
> success. I suspect that gfortran on IA64 has had very little
> if any tweaking to make it produce highly optimized code
> since very few people have access to Itanium machines.
>
> With ifort installed and MKL you should be able to do the
> following. Adjusting for your paths etc:
>
> source /opt/intel/compiler9.0.032/bin/iccvars.sh
> source /opt/intel/compiler9.0.032/bin/ifortvars.sh
> export MKL_HOME=/opt/intel/mkl-8.0.019/
> export AMBERHOME=/usr/local/amber9_serial/
> cd $AMBERHOME/src/
> ./configure -static ifort_ia64
> make
> cd ../test
> make
>
> Then you can build a parallel version.
>
> export AMBERHOME=/usr/local/amber9_mpi/
> export MPI_HOME= /usr/local/apps/mpich-gm-1.2.6-intel9032/
> cd $AMBERHOME/src/
> ./configure -mpich ifort_ia64
> make
> cd ../test
> export DO_PARALLEL='mpirun -np 2'
> make test.parallel
> cd ../src/pmemd/
> ./configure sgi_altix ifort mpich_gm
> > enter directories for mpi
> make
> make install
> cd $AMBERHOME/test/
> make test.pmemd
>
> You might need to hack the config.h files a little bit but
> this approach should generally work (even though you are
> using sgi_altix for the machine type for PMEMD it should
> work on non-altix IA64 boxes).
>
> Good luck,
> Ross
>
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on
> request |
>
> Note: Electronic Mail is not secure, has no guarantee of
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>
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>
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>
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Received on Fri Feb 13 2009 - 01:17:00 PST
