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! Bo
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