<div dir="ltr"><div>Thanks Thomas, I was a little confused between restart and resetting, now its clear for me :).</div><div><br></div><div>Regards!</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom., 7 jun. 2020 a las 6:34, Thomas Kühne (<<a href="mailto:tku...@gmail.com">tku...@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">Dear Lucas <div><br></div><div>simply set RESTART_THERMOSTAT TRUE (or remove the line since this is the default) </div><div>to restart the state of the thermostat. The behavior you observe is an artifact due to restarting </div><div>positions and velocities but resetting the thermostat … </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><div><br><blockquote type="cite"><div>Am 07.06.2020 um 04:09 schrieb Lucas Lodeiro <<a href="mailto:eluni...@gmail.com" target="_blank">eluni...@gmail.com</a>>:</div><br><div><div dir="ltr"><div>Hi all,</div><div><br></div><div>I am running NVT water box AIMD in CP2K 7.0.</div><div>The run stopped this morning due to node problem, but I can restart it using the restart file.</div><div>But I see some differences that I can not understand.</div><div><br></div><div>I use the same input data to do the restart, but I added:</div><div><br></div><div>&EXT_RESTART<br> EXTERNAL_FILE        WATER-1.restart<br> RESTART_THERMOSTAT     .FALSE.<br>&END EXT_RESTART</div><div><br></div><div>To restart the calculation and to not restart the thermostat. I guess this is the correct way to restart a MD without changing the thermostat behaviour.</div><div>But in the first step I see some weird data in *.ener file.</div><div>I see in the first new step, the Cons Qty[a.u.] change a little, respect the last step after MD stopped.</div><div>Also for the n-last steps after MD stopped, the temperature oscillates just +-10°C around the objective temperature and the average temperature was the correct objective temperature. In the first n-steps of the restart MD, the temperature starts oscillating more than 10 °C (in cases 30°C), but the average temperature was correct respect the last average temperature and objective temperature.</div><div>This is a part of the data (step 28945 is the first step of restart MD):</div><div><br></div><div>   28925     14462.500000     0.524397237    292.822905020   -2167.386128946   -2166.788489113     9.942549903<br>   28926     14463.000000     0.523902002    292.546366555   -2167.385787588   -2166.788513509     18.580139473<br>   28927     14463.500000     0.521503538    291.207066513   -2167.383420424   -2166.788416738     15.250579394<br>   28928     14464.000000     0.518609792    289.591201566   -2167.380528831   -2166.788292618     17.792272486<br>   28929     14464.500000     0.517109605    288.753498602   -2167.379085941   -2166.788225441     10.424001478<br>   28930     14465.000000     0.518164941    289.342797441   -2167.380271236   -2166.788232301     9.924992632<br>   28931     14465.500000     0.521824007    291.386016117   -2167.384120605   -2166.788300216     15.055006087<br>   28932     14466.000000     0.527128166    294.347853254   -2167.389667610   -2166.788420716     10.627952956<br>   28933     14466.500000     0.532342877    297.259742512   -2167.395139856   -2166.788555528     14.917385891<br>   28934     14467.000000     0.535600841    299.078986930   -2167.398592480   -2166.788627084     10.879262459<br>   28935     14467.500000     0.535936944    299.266666470   -2167.399018273   -2166.788593698     10.006427173<br>   28936     14468.000000     0.533834852    298.092860267   -2167.396936550   -2166.788491610     9.977815259<br>   28937     14468.500000     0.530754526    296.372809252   -2167.393877604   -2166.788391632     10.085333489<br>   28938     14469.000000     0.528128677    294.906537823   -2167.391326816   -2166.788346629     10.028149899<br>   28939     14469.500000     0.526585940    294.045074707   -2167.389919732   -2166.788363449     9.960049219<br>   28940     14470.000000     0.525859267    293.639301105   -2167.389345953   -2166.788398597     14.496977419<br>   28941     14470.500000     0.525379287    293.371280876   -2167.388985539   -2166.788401415     14.967396073<br>   28942     14471.000000     0.524959273    293.136745417   -2167.388649341   -2166.788369463     10.315914560<br>   28943     14471.500000     0.524874770    293.089558993   -2167.388653910   -2166.788343715     16.983571853<br>   28944     14472.000000     0.525392050    293.378407716   -2167.389290137   -2166.788348686     12.119731613<br>   28945     14472.500000     0.526406871    293.945083066   -2167.390481370   -2166.863446252     47.022801183<br>   28946     14473.000000     0.527734481    294.686419018   -2167.391978869   -2166.863459996     11.051850852<br>   28947     14473.500000     0.529255279    295.535631285   -2167.393652283   -2166.863456336     10.006576888<br>   28948     14474.000000     0.531086126    296.557974111   -2167.395616229   -2166.863432883     9.709443437<br>   28949     14474.500000     0.533577404    297.949101425   -2167.398244277   -2166.863412585     9.787318693<br>   28950     14475.000000     0.537016875    299.869698620   -2167.401858321   -2166.863429212     9.785394795<br>   28951     14475.500000     0.541258217    302.238060033   -2167.406305123   -2166.863475419     9.731476160<br>   28952     14476.000000     0.545774333    304.759854865   -2167.411027429   -2166.863520675     9.752394203<br>   28953     14476.500000     0.549990896    307.114379332   -2167.415448002   -2166.863561837     9.763660893<br>   28954     14477.000000     0.553359699    308.995515632   -2167.419028509   -2166.863608727     9.769082915<br>   28955     14477.500000     0.555299389    310.078636660   -2167.421167132   -2166.863641041     9.809159193<br>   28956     14478.000000     0.555434584    310.154129550   -2167.421461446   -2166.863632113     9.759279175<br>   28957     14478.500000     0.553874622    309.283048227   -2167.420037090   -2166.863598770     9.749239432<br>   28958     14479.000000     0.551014039    307.685701343   -2167.417323889   -2166.863576839     9.767714364<br>   28959     14479.500000     0.547123637    305.513304502   -2167.413592074   -2166.863566261     9.815094918<br>   28960     14480.000000     0.542330631    302.836894640   -2167.408945453   -2166.863544138     9.748038203<br>   28961     14480.500000     0.536899528    299.804172240   -2167.403638144   -2166.863500571     10.112055471<br>   28962     14481.000000     0.531402812    296.734811186   -2167.398244733   -2166.863438049     9.841474611<br>   28963     14481.500000     0.526676227    294.095490925   -2167.393620245   -2166.863376014     9.819765911<br>   28964     14482.000000     0.523490986    292.316855534   -2167.390580350   -2166.863358790     9.816407133<br>   28965     14482.500000     0.521971605    291.468434880   -2167.389273875   -2166.863410344     9.819614979<br>   28966     14483.000000     0.521357575    291.125560959   -2167.388891848   -2166.863481893     9.822640346</div><div><br></div><div>Why is happening this step shift in the conserved quantity, and the change in the temperature MD behaviour? Is this normal for a restart MD?</div><div><br></div><div>Regards<br></div><div><br></div><div><br></div></div><div><br></div>
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