On 4/3/10 1:08 PM, lina wrote:
Hi everyone,
Can gromacs be compiled for "openmp"
Due to use mulitcore processors, so I am interested in how to compile
with openmp.
Thanks and regards,
lina
There is no openmp implementation of mdrun in gromacs. The upcoming
version 4.5 will have a threaded implementation though, but for now you
need to compile with MPI.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
sp...@xray.bmc.uu.se sp...@gromacs.org http://folding.bmc.uu.se
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