Input parameters

Below you can find a listing of keywords for the run.in input file.

Setup

• replicate
• velocity
• correct_velocity
• potential
• compute_extrapolation
• dftd3
• change_box
• deform
• time_step
• ensemble (overview)
• ensemble (standard)
• ensemble (MTTK)
• ensemble (QTB)
• ensemble (thermal transport)
• ensemble (TTM)
• ensemble (PIMD)
• ensemble (TI_Liquid)
• ensemble (TI_Spring)
• ensemble (TI_AS)
• ensemble (TI_RS)
• ensemble (TI)
• ensemble (NEMD shock methods)
• ensemble (MSST)
• ensemble (NPHug)
• add_force
• add_efield
• add_spring
• electron_stop
• fix
• kspace
• move
• mc
• plumed

Actions

• minimize
• run
• compute
• compute_chunk
• compute_adf
• compute_cohesive
• compute_dos
• compute_dpdt
• compute_elastic
• compute_gkma
• compute_hac
• compute_hnema
• compute_hnemd
• compute_hnemdec
• compute_ic
• compute_orientorder
• compute_phonon
• compute_sdc
• compute_msd
• compute_shc
• compute_viscosity
• compute_lsqt
• compute_rdf
• compute_angular_rdf

Output

• active
• dump_exyz
• dump_xyz
• dump_beads
• dump_observer
• dump_dipole
• dump_polarizability
• dump_force
• dump_netcdf
• dump_position
• dump_restart
• dump_thermo
• dump_velocity
• dump_shock_nemd