Hi,
INTEL released compiler update 7 (089) for Fortran and C/C++, so I tried to build AmberTools and Amber 11 as Amber manual describes.
The new compiler seems to work fine with OpenMPI (does not need MPICH2).
I did as follows:
1. Unpacked Amber11.tar.bz2 and AmberTools-1.4.tar.bz2 and patched all bugfixes.
2. Serial Make
export AMBERHOME=/path/to/amer11
export $AMBERHOME/bin:$PATH
cd $AMBERHOME/AmberTools/src
./configure intel
make install
cd ../test
make test
cd ../../src
make serial
cd ../test
make test
3. Parallel Make
cd $AMBERHOME/AmberTools/src
tar xjvf openmpi-1.4.2.tar.bz2
mv openmpi-1.4.2 openmpi-1.4.1
./configure_openmpi intel
./configure -mpi intel
cd ../../src
make clean
make parallel
cd ../test
make test.parallel
Although I did not confirm all test case yet, it seems fine!
Cheers,
Kazuo Ohta, Ph.D.
CONFLEX Corporation
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Received on Thu Sep 09 2010 - 23:30:03 PDT
