AMBER Archive (2009)

Subject: RE: [AMBER] amber9 installation problem in SMP IA64

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Feb 10 2009 - 11:56:22 CST

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

/\
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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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