Hello all,<div><br /></div><div>I am trying to run classical MD for a water box on the CP2K 2024.2 version using the input file from this exercise:</div><div><a href="https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md">https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md</a></div><div><br /></div><div>I kept my input parameters exactly the same. And the calculations went through smoothly.<br /><br />Next, the only difference I made was - </div><div>I put the given coordinates into a separate .xyz file (attached with the email) and corrected it as needed into the proper chemical file format. Then, I changed the "subsys" section as follows -</div><div> &SUBSYS<br /> &CELL<br /> ABC 9.865 9.865 9.865<br /> &END CELL<br /> &TOPOLOGY<br /> COORD_FILE_FORMAT XYZ<br /> COORD_FILE_NAME ${COORDFILE}<br /> &END TOPOLOGY<br /> &END SUBSYS<br /></div><div>In this case, the calculation stops immediately, and I get the error - <br />"GEOMETRY wrong or EMAX_SPLINE too small!"<br /><br />I have tried these things but I get the same error every time:<br />1) Used a completely different xyzfile. <br />2) Moved some molecules around so they are not that close in the initial geometry<br />3) Increased the value of EMAX_SPLINE to 2.0<br /><br />I do not understand why exactly the same coordinates would not work in different file formats when I haven't changed anything else. Could anyone please help me with this?<br />Thank you very much!<br /></div>
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