Dear CP2K user and developer, <div><br></div><div>I set up a system with two chloride ions at the air-water interface, with two chloride ions in the QM region, using the GAFF force field. </div><div>I tried to optimize the entire system at the QM(XTB)/MM level first, but the calculation was terminated without any useful error message in the log. </div><div>I have used CP2K to calculate the QM/MM dynamics of some organic systems before, and I did not encounter any problems. Have been to this situation, may I ask if this is a CP2K bug?<br></div><div><br></div><div><br>                      ************* ******** ***********<br>                     ************* **********************<br>                     ****     **** ****      ***********<br>                     ******** ****  *******     ****<br>                     *******  ****   *******   ****<br>                     ****     ****       ****  ****<br>                     ****     **** **********  ****<br>                      ****     **** ********    ****<br>                     FRONTIERS IN SIMULATION TECHNOLOGY<br><br>                        C.J. Mundy, S. Balasubramanian,<br>                     Ken Bagchi, J. Hutter, Ari Seitsonen<br>                      IFW Kuo, T. Laino, J. VandeVondele<br>                                 Version 1.0</div><div><br></div><div><br></div><div><br> CELL| Volume [angstrom^3]:                                         81920.000000<br> CELL| Vector a [angstrom]:      32.000     0.000     0.000   |a| =    32.000000<br> CELL| Vector b [angstrom]:       0.000    32.000     0.000   |b| =    32.000000<br> CELL| Vector c [angstrom]:       0.000     0.000    80.000   |c| =    80.000000<br> CELL| Angle (b,c), alpha [degree]:                                    90.000000<br> CELL| Angle (a,c), beta  [degree]:                                    90.000000<br> CELL| Angle (a,b), gamma [degree]:                                    90.000000<br> CELL| Numerically orthorhombic:                                             YES<br><br> CELL_REF| Volume [angstrom^3]:                                     81920.000000<br> CELL_REF| Vector a [angstrom    32.000     0.000     0.000   |a| =    32.000000<br> CELL_REF| Vector b [angstrom     0.000    32.000     0.000   |b| =    32.000000<br> CELL_REF| Vector c [angstrom     0.000     0.000    80.000   |c| =    80.000000<br> CELL_REF| Angle (b,c), alpha [degree]:                                90.000000<br> CELL_REF| Angle (a,c), beta  [degree]:                                90.000000<br> CELL_REF| Angle (a,b), gamma [degree]:                                90.000000<br> CELL_REF| Numerically orthorhombic:                                         YES<br><br> EWALD| Summation is done by:                                               SPME<br> EWALD| Alpha parameter [       ANGSTROM^-1]                              0.4000<br> EWALD| Real Space Cutoff [          ANGSTROM]                            8.4348<br> EWALD| G-space max. Miller index                         80        80        80<br> EWALD| Spline interpolation order                                             6<br><br> CELL_TOP| Volume [angstrom^3]:                                     81920.000000<br></div>

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