<br />Dear Zhuoran<div><br /></div><div>Have you also monitored the CELL , the STRESS and the energy and temperature of the barostat?</div><div>When they change too fast, it is difficult for the dynamics to recover. </div><div>In this case you can try to rescale the temperature of the barostat and reduce the time step.</div><div>Regards</div><div>Marcella</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 24, 2025 at 10:38:05 AM UTC+2 zlo...@umd.edu 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;">Dear all,<div><br></div><div>I am testing NPT simulations on the <a href="https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2018_ethz_mmm:h2o_md&source=gmail&ust=1748421145261000&usg=AOvVaw3Wmfvm0hGb3Rnvn2-hzSOT">tutorial water system</a>. I'm including the following changes to the input file in the tutorial example:</div><div><br></div><div>&FORCE_EVAL</div><div> STRESS_TENSOR ANALYTICAL</div><div> ...</div><div>&END FORCE_EVAL<br></div><div>...</div><div>&MOTION<br> &MD<br> ENSEMBLE NPT_I<br> STEPS 200000<br> TIMESTEP 1.0<br> TEMPERATURE 300<br> COMVEL_TOL 1.0E-10<br> &BAROSTAT<br> PRESSURE 1.01325 #[bar]<br> TIMECON 1000<br> VIRIAL XYZ<br> &THERMOSTAT<br> TYPE SAME_AS_PARTICLE<br> &CSVR<br> TIMECON 200<br> &END CSVR<br> &END THERMOSTAT<br> &END BAROSTAT<br> &THERMOSTAT<br> TYPE CSVR<br> REGION MASSIVE<br> &CSVR<br> TIMECON 200<br> &END CSVR<br> &END THERMOSTAT</div><div> ...</div><div> &END MD<br></div><div> ...</div><div>&END MOTION<br></div><div><br></div><div>The Cons Qty in the .ener file converged after about 20 ps. However. when I perform the same simulation from scratch in the NPT-F ensemble (by changing the NPT-I to NPT-F), the Cons Qty kept increasing and exploded after about 80 ps (please see the plot below, so are the kinetic energy and potential energy). I will need the NPT-F in future for a tetragonal covalent organic framework system. Could someone please let me know if I had any wrong or missing parameters? </div><div>And a relevant question, while I set the time constant to be 200 for the CSVR thermostat of the barostat, the corresponding TIMECON in the restart file has a value of ~9.6755. Is that relevant to my question? I'm using the version 2024.2. </div><div><br></div><div>And helps and discussions are greatly appreciated.</div><div>Zhuoran</div><div><img alt="t300.png" width="269px" height="208.094px" src="https://groups.google.com/group/cp2k/attach/1733c25b127436/t300.png?part=0.1&view=1"><br></div></blockquote></div>
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