# Shell model NVE
uo2_shell_nve.inp               2
uo2_shell_nve_r.inp             2
# Shell model NVT
uo2_shell_nvt.inp               2
uo2_shell_nvt_res.inp           2
uo2_shell_nvt_res_2.inp         2
# Shell model NPT
uo2_shell_npti_b.inp            2
uo2_shell_npti.inp              2
uo2_shell_npt300.inp            2
uo2_shell_npt_msd.inp           2
uo2_nvt-1.inp                   2
uo2_nvt.inp                     2
uo2_nvt_0.inp                   2
uo2_nvt_1.inp                   2
uo2_nvt_2.inp                   2
uo2_nvt_3.inp                   2
uo2_nvt_4.inp                   2
uo2_shell_nvt_shnose.inp        2
uo2_shell_nvt_shnose_r.inp      2
uo2_shell_nvt_shnose_b.inp      2
uo2_shell_nvt_shnose_c.inp      2
uo2_shell_nvt_shnosemass.inp    2
uo2_shell_nvt_shnosemass_r.inp  2
uo2_shell_nve_shnose.inp        2
# Temperature_per kind
uo2_shell_nvt_tkind.inp         2
uo2_shell_nvt_tkind_1.inp       2
# CSVR Thermostat
uo2_shell_nvt_shCSVR.inp        2
uo2_shell_nvt_shCSVR_NOSE.inp   2
uo2_shell_nvt_shCSVR_R.inp      2
#npe ensemble
uo2_shell_npe_1.inp             2
uo2_shell_npe_2.inp             2
uo2_shell_npe_2res.inp          2
uo2_shell_npe_3.inp             2
uo2_shell_npe_4.inp             2
uo2_shell_npe_5.inp             2
uo2_shell_npe_6.inp             2
#Variable time step
uo2_shell_nve_vdt.inp           2
uo2_shell_nve_vdt_r.inp         2
uo2_shell_npt_vdt.inp           2
uo2_shell_npt_vdt_2.inp         2
#Check on shell-core distance
uo2_shell_nve_dsc.inp           2
uo2_shell_npt_dsc.inp           2
#ZBL repulsive term for core-core and shell-core interactions
uo2_shell_nve_zbl.inp           2
# thermal regions
uo2_shell_nve_cascade.inp       2
# Geometry optimisation for core-shell model
UO2-4x4x4-core-forces.inp      43
UO2-4x4x4-core-shell-debug.inp 42
UO2-4x4x4-shell-forces.inp     44
# Automatic fitting of the BUCK4RANGES polynomials
UO2-4x4x4-autofit.inp          11
# Connectivity user
UO2-2x2x2-conn_user.inp        47
UO2-2x2x2-conn_user_nvt.inp     2
# Read CP2K COORD section from an external file, optionally disable all exclusion lists
UO2-2x2x2-coord-0.inp          11
UO2-2x2x2-coord-1.inp          11
UO2-2x2x2-coord-2.inp          11
UO2-2x2x2-coord-3.inp          11
UO2-2x2x2-coord-scaled-1.inp   11
UO2-2x2x2-coord-scaled-2.inp   11
UO2-2x2x2-coord-scaled-3.inp   11
# Binary restart file
UO2-2x2x2-binary_restart-1.inp            11
UO2-2x2x2-binary_restart-2.inp            11
UO2-2x2x2-binary_restart-3.inp            11
UO2-2x2x2-binary_restart-4.inp            11
UO2-2x2x2-binary_restart-cs-1.inp         11
UO2-2x2x2-binary_restart-cs-2.inp         11
UO2-2x2x2-binary_restart-cs-3.inp         11
UO2-2x2x2-binary_restart-cs-4.inp         11
UO2-2x2x2-binary_restart-scaled-1.inp     11
UO2-2x2x2-binary_restart-scaled-2.inp     11
UO2-2x2x2-binary_restart-scaled-3.inp     11
UO2-2x2x2-binary_restart-scaled-4.inp     11
UO2-2x2x2-binary_restart-cs-scaled-1.inp  11
UO2-2x2x2-binary_restart-cs-scaled-2.inp  11
UO2-2x2x2-binary_restart-cs-scaled-3.inp  11
UO2-2x2x2-binary_restart-cs-scaled-4.inp  11
# Switch from ASCII to binary restart file
UO2-switch2binary_restart-1.inp 11
UO2-switch2binary_restart-2.inp 11
UO2-switch2binary_restart-3.inp 11
# Binary restart for shell thermostats
UO2-2x2x2-binary_restart-cs-5.inp 11
UO2-2x2x2-binary_restart-cs-6.inp 11
UO2-2x2x2-binary_restart-cs-7.inp 11
UO2-2x2x2-binary_restart-cs-8.inp 11
# Non-harmonic core-shell spring potential
UO2-2x2x2-non-harm-cs.inp 11
# GENPOT: Enable units for parameter values
UO2-2x2x2-genpot_units.inp 11
# Switch ensemble with binary restart file
UO2-2x2x2-binary_restart-npt-nve-1.inp 11
UO2-2x2x2-binary_restart-npt-nve-2.inp 11
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11
UO2-2x2x2-binary_restart-nve-npt-1.inp 11
UO2-2x2x2-binary_restart-nve-npt-2.inp 11
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11
# Cascade section
UO2-2x2x2-cascade-1.inp 11
# Enable binary restart with core-shell potential from a non-core-shell potential and vice versa
UO2-2x2x2-nocs2cs-nve-1.inp 11
UO2-2x2x2-nocs2cs-nve-2.inp 11
UO2-2x2x2-nocs2cs-nve-3.inp 11
UO2-2x2x2-nocs2cs-nvt-1.inp 11
UO2-2x2x2-nocs2cs-nvt-2.inp 11
UO2-2x2x2-nocs2cs-nvt-3.inp 11
UO2-2x2x2-nocs2cs-npt-1.inp 11
UO2-2x2x2-nocs2cs-npt-2.inp 11
UO2-2x2x2-nocs2cs-npt-3.inp 11
UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11
UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11
UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11
# Fix (BFGS) geometry optimisation for shell models
UO2-2x2x2-geo_opt-bfgs.inp 11
UO2-2x2x2-geo_opt-cg.inp 11
UO2-2x2x2-geo_opt-lbfgs.inp 11
UO2-2x2x2-cs-geo_opt-bfgs.inp 11
UO2-2x2x2-cs-geo_opt-cg.inp 11
UO2-2x2x2-cs-geo_opt-lbfgs.inp 11
# Enable fixed atom constraint for core-shell models
UO2-4x4x4-fixd.inp 11
UO2-4x4x4-cs-fixd.inp 43
UO2-4x4x4-cs-fixd-restart.inp 44
UO2-4x4x4-cs-fixd-nvt.inp 54
UO2-4x4x4-cs-fixd-npt.inp 54
