Skip to content
Snippets Groups Projects
Commit 61ebb77c authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Merge branch 'v2.4' into v2.5

parents 34949d70 38f9b8e9
No related branches found
No related tags found
No related merge requests found
......@@ -129,7 +129,7 @@ do
# -maxwarn is often needed because box could be charged
grompp_mpi_d -maxwarn 1 -o topol$i.tpr -f grompp$i.mdp -p topol$i.top
done
mpirun -np $nrep gmx_mpi mdrun_d -v -plumed plumed.dat -multi $nrep -replex 100 -nsteps 15000000 -hrex
mpirun -np $nrep gmx_mpi mdrun_d -v -plumed plumed.dat -multi $nrep -replex 100 -nsteps 15000000 -hrex -dlb no
\endverbatim
Notice that total cell could be charged. This happens whenever the scaled portion of the system
......@@ -156,6 +156,9 @@ Warnings:
unnoticed errors in the final results.
- Choose neighbor list update (nstlist) that divides replex. Notice that running with GPUs
GROMACS is going to change nstlist automatically, be sure that it still divides replex.
- It seems that when using multiple processes per replica it is necessary to switch off
dynamic load balancing (`-dlb no`) otherwise the simulation could crash randomly,
see \issue{410}.
- Option -hrex requires also option -plumed. If you do not care about plumed, just provide an empty
plumed.dat file.
- It should work correctly if replicas have different force-field, temperature, lambda, pressure,
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment