[gmx-users] Switching Group to Verlet

[Mahmood Naderan]

Hi,
I have specified Verlet in the mdp files according to the manual. However,
as I run mdrun_mpi with ntomp switch, it says that that the cut-off is
Group.



mahmood at cluster:LPN$ ls *.mdp
grompp.mdp  md100.mdp  mdout.mdp  rest.mdp
mahmood at cluster:LPN$ grep -r Verlet .
./grompp.mdp:cutoff-scheme       = Verlet
./rest.mdp:cutoff-scheme       = Verlet
./md100.mdp:cutoff-scheme       = Verlet
./mdout.mdp:; cut-off scheme (group: using charge groups, Verlet: particle
based cut-offs)
./mdout.mdp:cutoff-scheme            = Verlet
./mdout.mdp:; Allowed energy drift due to the Verlet buffer in kJ/mol/ps
per atom,
./mdout.mdp:coulomb-modifier         = Potential-shift-Verlet
./mdout.mdp:vdw-modifier             = Potential-shift-Verlet
mahmood at cluster:LPN$ /share/apps/computer/openmpi-2.0.1/bin/mpirun -np 4
/share/apps/chemistry/gromacs-5.1/bin/mdrun_mpi -v -ntomp 2
...
Program mdrun_mpi, VERSION 5.1
Source code file:
/share/apps/chemistry/gromacs-5.1/src/programs/mdrun/resource-division.cpp,
line: 746

Fatal error:
OpenMP threads have been requested with cut-off scheme Group, but these are
only supported with cut-off scheme Verlet




Where did I miss to set that option? Any idea about that?

Regards,
Mahmood