AW: [CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?

[Krack Matthias (PSI)]

Dear Zuoheng

md_ener%epot contains the potential energy of all particles including the shell particles.

Best regards

Matthias

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~

Best wishes,
Zuoheng

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, &
                      thermostat_shell=thermostat_shell)
      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%thermostat_shell_kin, para_env)
      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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