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">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="cid:bfca378d-37db-42d0-bc5a-cb3d3764e515" /><br /></div>
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