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>

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