[gmx-users] replica exchange with GROMACS

[hind ahmed]

Hello
Could you please direct me to how  can I run job of  replica exchange  with GROMACS.  I used the setting bellow to submit the job on HEC, the job works but with no replex exchange and i got the note below.
#run the md
Mpirun -np 16 mdrun_mpi_d -multidir rep_0 rep_1 rep_2  rep_3  rep_4  rep_5  rep_6  rep_7  rep_8  rep_9  rep_10 rep_11 rep_12 rep_13  rep_14 rep_15 -replex 100
Is there any guide to how i run it right?

NOTE: The number of threads is not equal to the number of (logical) cores

      and the -pin option is set to auto: will not pin thread to cores.
      This can lead to significant performance degradation.
      Consider using -pin on (and -pinoffset in case you run multiple jobs).


Tthanks