On 2/03/2012 10:15 AM, bo.shuang wrote:
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!
With that program suffix, you need to use mdrun_mpiq
Mark
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