[gmx-users] replica exchange
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
> 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?
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users