<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> -- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PKAWDVhhAb7ALnuiTVLDVL7-5TB5LdNO80ODRrnDGwWiw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAOFT4PKAWDVhhAb7ALnuiTVLDVL7-5TB5LdNO80ODRrnDGwWiw%40mail.gmail.com</a>.<br> </div></blockquote></div><br></div><br><br><div> <div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="mailto:tdku...@mail.upb.de" target="_blank">tdku...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">+49/(0)5251/60-5726</div></div></div></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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/F52D1EB6-2425-4A82-8167-AF7DB79B7790%40gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/F52D1EB6-2425-4A82-8167-AF7DB79B7790%40gmail.com</a>.<br> </blockquote></div>