The EWALD input form the tutorial (https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) was the problem:<div><br /></div><div>            !&EWALD<br />            !    EWALD_TYPE SPME         !RECOMMENDED<br />            !    GMAX 25                    !NUM GRID PTS: X IN ALL DIMS, X Y Z DIFF IN EACH, 1 PT/ANGS IS COMMON<br />            !    O_SPLINE 5                !DEF 6<br />            !&END EWALD</div><div><br /></div><div>in POISSON had to go away. Now the system does not spread into separate molecules and runs on all cores. And no errors. So far.</div><div><br /></div><div>Thank you again for the help.</div><div><br /></div><div>Best Regards,</div><div>Dobromir<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, January 15, 2023 at 1:51:55 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 successfully run NPT_I with PBE, but when I try the same with working example DFTB inputs (from NVE calcs) the calculation slows down very quickly to using only 1 core and even dies a while later with the error.</div><div><br></div><div>*******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                     Index to radix array not found.                  *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                      pw/fft_tools.F:270 *<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>Well, sometimes it dies with this error and sometimes it doesn't, but it gets really slow and 1 core always, all the time.</div><div><br></div><div>I tried input from the 2015 tutorial on the web site. I tried with working GGA input from a friend ... I changed various settings hoping to find a solution but nothing changes.</div><div><br></div><div>Is it even possible to run DFTB with NPT_I ?</div><div><br></div><div>I use optimized geometry and cell dimensions from a CELL_OPT run, and once again GGA NPT_I runs just fine ...</div><div><br></div><div>Here are two example input files which don't work</div><div><br></div><div>Regards,</div><div>Dobromir</div></blockquote></div>

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