[gmx-users] mdrun -multi flag

bo.shuang bs16 at rice.edu
Fri Mar 2 00:15:42 CET 2012

Hello, all,

I am trying to do REMD simulation. So I used command:

mdrun -s t2T.tpr -multi 2 -replex 1000

And gromacs gives error report:
Fatal error:
mdrun -multi is not supported with the thread library.Please compile
GROMACS with MPI support
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Then I tried re-install mdrun:
./configure --enable-mpi --program-suffix=_mpiq
make mdrun
make install-mdrun

It looks fine, but I still cannot use multi flag, and it is still the same
error. I don't know what the problem is and what I should do next. Thank
you for help!

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