<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="DE-CH" link="blue" vlink="purple"> <div class="WordSection1"> Dear Zuoheng<o:p></o:p> <o:p> </o:p> md_ener%epot contains the potential energy of all particles including the shell particles.<o:p></o:p> <o:p> </o:p> Best regards<o:p></o:p> <o:p> </o:p> Matthias<o:p></o:p> <o:p> </o:p> Von: cp...@googlegroups.com <...@googlegroups.com> Im Auftrag von zuohen...@gmail.com Gesendet: Mittwoch, 19. September 2018 17:15 An: cp2k <...@googlegroups.com> Betreff: [CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?<o:p></o:p> <o:p> </o:p> <div> <code>Dear CP2K developers,</code> <code>I am sorry to disturb you. I have some questions.</code> <code>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.</code> <code>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?</code> <code>Thank you very much~</code> <code>Best wishes,</code> <code>Zuoheng</code> <code>PS:The whole code of get_econs_nve function is following:<o:p></o:p></code> <div style="border:solid #BBBBBB 1.0pt;padding:0cm 0cm 0cm 0cm;overflow-wrap: break-word"> <div> 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<o:p></o:p> </div> </div> <o:p> </o:p> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<o:p></o:p> </div> </body> </html>