On Mar 9, 2009, at 5:12 PM, Mark Abraham wrote:
Xiang Mao wrote:
My PC has a intel core2 cpu. I compiled gromacs under cygwin, and
using MPICH2. After mpiboot, I use mpirun -n 2 mdrun_mpi .... to
run EM, MD.
OK that might be working right. Now you need to look in the log file
for an indication of whether the run has two component processes or
one - right at the top, usually.
Mark
Hi Xiang, maybe the solution is simple and you just didn't use the "--
enable-mpi" flag in the ./configure step.
That explains the duplicate steps.
Try a quick "ldd" test to check if MPI compilation worked.
% which mdrun_mpi (find where mdrun was installed, mine is at /usr/
local/gmx4/bin/)
% ldd /usr/local/gmx4/bin/mdrun_mpi
You should see "libmpi.so.0" in the list of libraries, if not, go back
to the ./configure step.
Diego
--
=========================================
Diego Enry B Gomes | PhD Student @ UFRJ - Brazil
/tmp/home/@ Pacific Northwest National Laboratory
Richland, WA. +1 (509) 372.6363
diegoenry.go...@pnl.gov
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