[CP2K-user] [CP2K:13472] Restart NVT

[Thomas Kühne]

Dear Lucas 

simply set RESTART_THERMOSTAT TRUE (or remove the line since this is the default) 
to restart the state of the thermostat. The behavior you observe is an artifact due to restarting 
positions and velocities but resetting the thermostat … 

Cheers, 
Thomas

> Am 07.06.2020 um 04:09 schrieb Lucas Lodeiro <eluni... at gmail.com>:
> 
> Hi all,
> 
> I am running NVT water box AIMD in CP2K 7.0.
> The run stopped this morning due to node problem, but I can restart it using the restart file.
> But I see some differences that I can not understand.
> 
> I use the same input data to do the restart, but I added:
> 
> &EXT_RESTART
>   EXTERNAL_FILE              WATER-1.restart
>   RESTART_THERMOSTAT         .FALSE.
> &END EXT_RESTART
> 
> 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.
> But in the first step I see some weird data in *.ener file.
> I see in the first new step, the Cons Qty[a.u.] change a little, respect the last step after MD stopped.
> 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.
> This is a part of the data (step 28945 is the first step of restart MD):
> 
>      28925        14462.500000         0.524397237       292.822905020     -2167.386128946     -2166.788489113         9.942549903
>      28926        14463.000000         0.523902002       292.546366555     -2167.385787588     -2166.788513509        18.580139473
>      28927        14463.500000         0.521503538       291.207066513     -2167.383420424     -2166.788416738        15.250579394
>      28928        14464.000000         0.518609792       289.591201566     -2167.380528831     -2166.788292618        17.792272486
>      28929        14464.500000         0.517109605       288.753498602     -2167.379085941     -2166.788225441        10.424001478
>      28930        14465.000000         0.518164941       289.342797441     -2167.380271236     -2166.788232301         9.924992632
>      28931        14465.500000         0.521824007       291.386016117     -2167.384120605     -2166.788300216        15.055006087
>      28932        14466.000000         0.527128166       294.347853254     -2167.389667610     -2166.788420716        10.627952956
>      28933        14466.500000         0.532342877       297.259742512     -2167.395139856     -2166.788555528        14.917385891
>      28934        14467.000000         0.535600841       299.078986930     -2167.398592480     -2166.788627084        10.879262459
>      28935        14467.500000         0.535936944       299.266666470     -2167.399018273     -2166.788593698        10.006427173
>      28936        14468.000000         0.533834852       298.092860267     -2167.396936550     -2166.788491610         9.977815259
>      28937        14468.500000         0.530754526       296.372809252     -2167.393877604     -2166.788391632        10.085333489
>      28938        14469.000000         0.528128677       294.906537823     -2167.391326816     -2166.788346629        10.028149899
>      28939        14469.500000         0.526585940       294.045074707     -2167.389919732     -2166.788363449         9.960049219
>      28940        14470.000000         0.525859267       293.639301105     -2167.389345953     -2166.788398597        14.496977419
>      28941        14470.500000         0.525379287       293.371280876     -2167.388985539     -2166.788401415        14.967396073
>      28942        14471.000000         0.524959273       293.136745417     -2167.388649341     -2166.788369463        10.315914560
>      28943        14471.500000         0.524874770       293.089558993     -2167.388653910     -2166.788343715        16.983571853
>      28944        14472.000000         0.525392050       293.378407716     -2167.389290137     -2166.788348686        12.119731613
>      28945        14472.500000         0.526406871       293.945083066     -2167.390481370     -2166.863446252        47.022801183
>      28946        14473.000000         0.527734481       294.686419018     -2167.391978869     -2166.863459996        11.051850852
>      28947        14473.500000         0.529255279       295.535631285     -2167.393652283     -2166.863456336        10.006576888
>      28948        14474.000000         0.531086126       296.557974111     -2167.395616229     -2166.863432883         9.709443437
>      28949        14474.500000         0.533577404       297.949101425     -2167.398244277     -2166.863412585         9.787318693
>      28950        14475.000000         0.537016875       299.869698620     -2167.401858321     -2166.863429212         9.785394795
>      28951        14475.500000         0.541258217       302.238060033     -2167.406305123     -2166.863475419         9.731476160
>      28952        14476.000000         0.545774333       304.759854865     -2167.411027429     -2166.863520675         9.752394203
>      28953        14476.500000         0.549990896       307.114379332     -2167.415448002     -2166.863561837         9.763660893
>      28954        14477.000000         0.553359699       308.995515632     -2167.419028509     -2166.863608727         9.769082915
>      28955        14477.500000         0.555299389       310.078636660     -2167.421167132     -2166.863641041         9.809159193
>      28956        14478.000000         0.555434584       310.154129550     -2167.421461446     -2166.863632113         9.759279175
>      28957        14478.500000         0.553874622       309.283048227     -2167.420037090     -2166.863598770         9.749239432
>      28958        14479.000000         0.551014039       307.685701343     -2167.417323889     -2166.863576839         9.767714364
>      28959        14479.500000         0.547123637       305.513304502     -2167.413592074     -2166.863566261         9.815094918
>      28960        14480.000000         0.542330631       302.836894640     -2167.408945453     -2166.863544138         9.748038203
>      28961        14480.500000         0.536899528       299.804172240     -2167.403638144     -2166.863500571        10.112055471
>      28962        14481.000000         0.531402812       296.734811186     -2167.398244733     -2166.863438049         9.841474611
>      28963        14481.500000         0.526676227       294.095490925     -2167.393620245     -2166.863376014         9.819765911
>      28964        14482.000000         0.523490986       292.316855534     -2167.390580350     -2166.863358790         9.816407133
>      28965        14482.500000         0.521971605       291.468434880     -2167.389273875     -2166.863410344         9.819614979
>      28966        14483.000000         0.521357575       291.125560959     -2167.388891848     -2166.863481893         9.822640346
> 
> 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?
> 
> Regards
> 
> 
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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