NVE with ANNEALING 0.05 @ 100.0 K goes completely haywire with unphysical results in the geometry (atoms clumping together, too close for realistic bonding)<div><br /></div><div>I'm sorry if I'm overlooking general things about MD and this is not the place to ask, but what is going on ?<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, January 14, 2023 at 1:38:38 PM UTC+2 Dobromir A Kalchevski wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">@ 10.0K the program exits with the same error as before. @100.0K with and without TEMP_TOL 10 or 100 the system still explodes and the program runs at 1 core.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, January 14, 2023 at 1:28:50 PM UTC+2 Dobromir A Kalchevski wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I guess I had forgotten to include a BAROSTAT (this is my first MD) ... now there is no error. After all an NPT_I must have a barostat. Still, now the system runs on only 1 core after about 50 steps (I think when the temperature starts going up) and the calculation is extremely slow. cp2k never needed OMP_NUM_THREADS before and even after I set it it still runs on 1 core. What settings should I change.<div><br></div><div>Also, the system exploded (the atoms are all over the place) - wasn't NPT supposed to NOT do that ?<br><div><br></div><div>This is what I included:</div><div>     &BAROSTAT<br>       PRESSURE     1.0000000000000000E+00<br>       TIMECON    100 <br>    &THERMOSTAT<br>      &NOSE<br>        LENGTH 3<br>        YOSHIDA 3<br>        TIMECON 100.0<br>        MTS 2<br>      &END NOSE<br>    &END<br>     &END BAROSTAT<br><div><br></div></div><div>Best Regards,</div><div>Dobromir</div><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, January 14, 2023 at 12:29:20 AM UTC+2 Dobromir A Kalchevski wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>I'm trying a DFTB NPT_I calculation and I used the tutorial (<a href="https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1&source=gmail&ust=1673782719515000&usg=AOvVaw0tmOgHS7Xbut7vpWm1dW5H">https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1</a>) to set it up. I get the following error after the 0-th step in the .ener file:<br><br></div><div>Writing TRAJECTORY 1_0 to QD-pos-1.xyz<br><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                             CPASSERT failed                          *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                   pw/pw_grid_info.F:195 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br>            7 pw_grid_setup<br>            6 pw_env_rebuild<br>            5 qs_env_rebuild_pw_env<br>            4 qs_forces<br>            3 velocity_verlet<br>            2 qs_mol_dyn_low<br>            1 CP2K<br></div><div><br></div><div>Can you please help me out ?</div><div><br></div><div>I am attaching the input and the geometry</div><div><br></div><div>Thanx in advance,</div><div>Dobromir</div></blockquote></div></blockquote></div></blockquote></div>

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