<div>Dear all,</div><div><br /></div><div>I want to run an AIMD simulation and have the forces of the atoms and the atomic energies printed at each MD step. To do that I am using the input section:</div><div>&FORCE_EVAL</div><div>...<br /></div><div>&PROPERTIES<br />        &ATOMIC<br />        ENERGY TRUE<br />        &END ATOMIC<br />&END PROPERTIES</div><div>...</div><div>
&END FORCE_EVAL <br /></div><div><br /></div><div>The AIMD runs smoothly without the properties block I showed above. When I add this properties block, the calculation fails after the first SCF is coverged and the atomic forces are printed with "CPASSERT failed". The last thing that is printed after the atomic forces is:</div><div>Potential energy (Atomic):                                   -797.3284106239240<br /> Potential energy (Total) :                                   -868.7310139775017<br /> Difference               :                                     71.4026033535777<br /><br /> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/                             CPASSERT failed                          *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                 force_env_methods.F:430 *<br /> *******************************************************************************<br /><br /><br /> ===== Routine Calling Stack =====<br /><br />            2 qs_mol_dyn_low<br />            1 CP2K</div><div><br /></div><div>I have attached my input, the xyzfile and the logfile. The problem seems to be version independent, since I have tested it with version 2023.1, 2023.2 and 2024.1.</div><div><br /></div><div>Any help would be greatly appreciated!</div><div>Best wishes and kind regards<br />Jakob<br /></div><div><br /></div>

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