<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;" class="">adding the missing atoms seems to give another problem.</span><div style="color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;" class="">The original simulation runs fine for a very long time. </div><div style="font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;" class=""><font face="Roboto, RobotoDraft, Helvetica, Arial, sans-serif" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class="">cp2k.psmp equil.inp > equil.out</span></font></div><div style="font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;" class=""><font face="Roboto, RobotoDraft, Helvetica, Arial, sans-serif" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class="">However, restart the simulation with the same file gives</span></font></div><div style="font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px;" class="">cp2k.psmp test.inp > test.out</span></div><div style="font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px;" class=""><br class=""></span></div><div style="font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;" class=""><font face="Roboto, RobotoDraft, Helvetica, Arial, sans-serif" class=""><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> Translating the system in order to center the QM fragment in the QM box.</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""><br class=""></span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> *******************************************************************************</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * ___ *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * / \ *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * [ABORT] *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * \___/ CPASSERT failed *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * | *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * O/| *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * /| | *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> * / \ cp_ddapc_methods.F:652 *</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> *******************************************************************************</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""><br class=""></span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""><br class=""></span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> ===== Routine Calling Stack ===== </span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""><br class=""></span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 9 ewald_ddapc_pot</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 8 cp_ddapc_create</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 7 cp_ddapc_init</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 6 qs_env_update_s_mstruct</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 5 qs_energies_init_hamiltonians</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 4 qs_energies</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 3 qs_forces</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 2 qs_mol_dyn_low</span></div><div style="font-variant-ligatures: normal; text-decoration-thickness: initial;" class=""><span style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""> 1 CP2K</span></div><div style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""><br class=""></div><div style="caret-color: rgba(0, 0, 0, 0.87); color: rgba(0, 0, 0, 0.87); font-size: 14px;" class=""></div></font></div></div></body></html>