[gmx-users] replica exchange

Mark Abraham mark.j.abraham at gmail.com
Sat Jul 1 10:51:23 CEST 2017


Your problem is external to GROMACS, so please follow up e.g. with your
system administrators. My guess is that your PATH does not include
mdrun_mpi (so you should source GMXRC correctly), or that you need to
specify its full path when you tell mpirun to run it.


On Sat, Jul 1, 2017 at 8:59 AM Neda Rafiee <nerafiee at ipm.ir> wrote:

> Dear All,
> I am doing replica exchange for a peptide in water and I used the
> following command to run my system:
> mpirun -np 4 mdrun_mpi -v -multidir equil[0123]
> but I encountered with an error saying:
> HYDU_create_process (utils/launch/launch.c:75): execvp error on file
> mdrun_mpi (No such file or directory)
>  Can anyone help me find out the problem?
> Thanks
> --
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