AW: [CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?
Krack Matthias (PSI)
matthia... at psi.ch
Wed Sep 19 19:55:06 CEST 2018
md_ener%epot contains the potential energy of all particles including the shell particles.
Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von zuohen... at gmail.com
Gesendet: Mittwoch, 19. September 2018 17:15
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?
Dear CP2K developers,
I am sorry to disturb you. I have some questions.
Recently I want to analyze whether the total energy is converged with core-shell model in NVE ensemble. I didn't use extra thermostat for shell.
I don't know why the Cons Qty energy = md_ener%ekin+md_ener%epot+md_ener%ekin_shell but not including the potential of shell? Is the Cons Qty the total energy? In NVE ensemble, which energy should be constant? ekin+epot+ekin_shell+epot_shell or ekin+epot+ekin_shell?
Thank you very much~
PS:The whole code of get_econs_nve function is following:
SUBROUTINE get_econs_nve(md_env, md_ener, para_env)
TYPE(md_environment_type), POINTER :: md_env
TYPE(md_ener_type), INTENT(inout) :: md_ener
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'get_econs_nve', routineP = moduleN//':'//routineN
TYPE(force_env_type), POINTER :: force_env
TYPE(thermostat_type), POINTER :: thermostat_coeff, thermostat_shell
NULLIFY (force_env, thermostat_coeff, thermostat_shell)
CALL get_md_env(md_env, force_env=force_env, thermostat_coeff=thermostat_coeff, &
md_ener%constant = md_ener%ekin+md_ener%epot+md_ener%ekin_shell
CALL get_thermostat_energies(thermostat_shell, md_ener%thermostat_shell_pot, &
md_ener%constant = md_ener%constant+md_ener%thermostat_shell_kin+md_ener%thermostat_shell_pot
END SUBROUTINE get_econs_nve
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