gpumd executable

Contents

• Input files
  • Simulation protocol (run.in)
  • Simulation model (model.xyz)
  • Primitive cell (basis.in)
  • k-points (kpoints.in)
  • Eigenvectors for modal analysis
• Input parameters
  • replicate
  • velocity
  • correct_velocity
  • potential
  • compute_extrapolation
  • dftd3
  • change_box
  • deform
  • move
  • ensemble (overview)
  • ensemble (standard)
  • ensemble (MTTK)
  • ensemble (thermal transport)
  • ensemble (PIMD)
  • ensemble (TI_Liquid)
  • ensemble (TI_Spring)
  • ensemble (TI_AS)
  • ensemble (TI_RS)
  • ensemble (TI)
  • ensemble (NEMD shock methods)
  • ensemble (MSST)
  • ensemble (NPHug)
  • fix
  • time_step
  • plumed
  • mc
  • electron_stop
  • add_force
  • add_efield
  • minimize
  • run
  • compute
  • compute_adf
  • compute_cohesive
  • compute_dos
  • compute_elastic
  • compute_gkma
  • compute_hac
  • compute_hnema
  • compute_hnemd
  • compute_hnemdec
  • compute_phonon
  • compute_sdc
  • compute_msd
  • compute_shc
  • compute_viscosity
  • compute_lsqt
  • compute_rdf
  • compute_angular_rdf
  • 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
• Output files
  • cohesive.out
  • compute.out
  • D.out
  • dos.out
  • force.out
  • hac.out
  • heatmode.out
  • kappa.out
  • kappamode.out
  • mvac.out
  • movie.xyz
  • omega2.out
  • restart.xyz
  • dump.xyz
  • observer.xyz
  • observer.out
  • dipole.out
  • polarizability.out
  • active.xyz
  • active.out
  • sdc.out
  • msd.out
  • shc.out
  • thermo.out
  • velocity.out
  • viscosity.out
  • onsager.out
  • rdf.out
  • adf.out
  • mcmd.out
  • lsqt_dos.out
  • lsqt_velocity.out
  • lsqt_sigma.out
  • angular_rdf.out