<div>Hello, <br /></div><div><br /></div><div>Could someone help me with understanding the energy and force problems with CP2K? <br /></div><div><br /></div><div>For a metadynamics simulation run by CP2K/PLUMED, <br /></div><div>I guess the potential energies written out by CP2K are the potential energies</div><div>of the system without the bias potential from PLUMED, is this correct? <br /></div><div>However, the forces written out are under influence by the bias potential of PLUMED,</div><div>Is this correct? </div><div><br /></div><div>When restart a simulation from a restart file, I found that the time spent on the step ZERO is ZERO, for example:</div><div># Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]<br /> 0 0.000000 0.037755359 361.278335734 -137.388919620 -137.385154432 0.000000000<br /> 1 0.500000 0.037574513 359.547839648 -137.389071775 -137.385145078 4.278686131<br /></div><div><br /></div><div>Then I think all the properties listed (Kin, Temp, Pot, Cons Qty) are somehow stored in the restart file. In the restart file, I found <b>ECONS_START_VAL</b> -1.3738531779927641E+002 under the <b>&MD</b> block, but it is not exactly the same as -137.385154432, and I could not find the potential value
-137.388919620 in the restart file, though I found <b>AVEPOT</b> -1.3738979788030085E+002 in the <b>&AVERAGES</b> block. <br /></div><div><br /></div><div>Thanks very much! <br /></div><div><br /></div><div>All the best,</div><div>Qinghua</div><div><br /></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/2be741a5-d935-4bd2-a15a-4a74672c2afbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2be741a5-d935-4bd2-a15a-4a74672c2afbn%40googlegroups.com</a>.<br />