[CP2K-user] Restart NVT

[Lucas Lodeiro]

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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