[gmx-users] mdrun -multi flag

Mark Abraham Mark.Abraham at anu.edu.au
Fri Mar 2 00:17:12 CET 2012

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 
> 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


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