[gmx-users] REMD error

YanhuaOuyang 15901283893 at 163.com
Fri May 13 09:47:41 CEST 2016

I am running a REMD of a protein, when I submit "gmx mdrun -s md_0_${i}.tpr -multi 46 -replex 1000 -reseed -1", it fails as the below
Fatal error:
mdrun -multi or -multidir are not supported with the thread-MPI library. Please compile GROMACS with a proper external MPI library.
I have installed the openmpi  and gromacs 5.1.
Do anyone know the problem.

yours sincerelly,

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