<div dir="ltr">Dear Matthias,<div> </div><div>Thank you for your reply.</div><div>Could I ask an another question? </div><div>I found core-shell model should use a smaller time step (0.1 - 0.2fs). However the time step of some U2O simulation in cp2k test files is larger (0.5fs even 1fs). </div><div>Is it because you use a heavier shell mass (MASS_FRACTION of O is 0.1) [1] and use a MAX_DISTANCE = 0.5 angstrom?</div><div>How do I determine the MAX_DISTANCE in my simulation of O2- and OH- ions with shell model?</div><div> </div><div>Thank you very much~ </div><div> </div><div>Best wishes,</div><div>Zuoheng</div><div> </div><div>[1] Devynck F, Iannuzzi M, Krack M. Frenkel pair recombinations in UO 2: importance of explicit description of polarizability in core-shell molecular dynamics simulations. Physical Review B, 2012, 85(18): 184103.</div> 在 2018年9月19日星期三 UTC+2下午7:55:28，Matthias Krack写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div lang="DE-CH" link="blue" vlink="purple"> <div> Dear Zuoheng md_ener%epot contains the potential energy of all particles including the shell particles. Best regards Matthias Von: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="hE9Yb8FlCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="hE9Yb8FlCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> Im Auftrag von <a href="javascript:" target="_blank" gdf-obfuscated-mailto="hE9Yb8FlCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">zuoh...@gmail.com</a> Gesendet: Mittwoch, 19. September 2018 17:15 An: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="hE9Yb8FlCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> Betreff: [CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble? <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:</code> <div style="border:solid #bbbbbb 1.0pt;padding:0cm 0cm 0cm 0cm"> <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 </div> </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </div> </div> </blockquote></div>