Hi Tabitha,
> I've been able to successfully separately compile MPI and CUDA version
> of Amber 11. I'd like to know if there is a way to compile MPI versions
> of pmemd and the rest of the executables while retaining my copy of
> pmemd.cuda Doing ./configure -mpi -cuda gnu gives me:
So I understand what you want to do here. I assume you want to build the
serial, parallel and cuda versions of AMBER all in the same directory yes?
If so then you would do the following:
cd amber11/AmberTools/src/
./configure gnu
make
cd ../test/
./test_at_serial.sh
cd ../../src/
make
cd ../test
./test_amber_serial.sh
cd ../AmberTools/src/
make clean
./configure -mpi gnu
make parallel
cd ../test/
export DO_PARALLEL='mpirun -np 2'
./test_at_parallel.sh
cd ../../src/
make clean
make parallel
cd ../test
./test_amber_parallel.sh
cd ../AmberTools/src/
make clean
./configure -cuda gnu
cd ../../src
make clean
make cuda
cd ../test
unset DO_PARALLEL
./test_amber_cuda.sh
And you are done, with everything installed.
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 |
http://www.wmd-lab.org/ |
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Received on Tue May 18 2010 - 09:00:09 PDT
