[CP2K-user] [CP2K:13474] Restart NVT
Lucas Lodeiro
eluni... at gmail.com
Sun Jun 7 15:09:08 UTC 2020
Thanks Thomas, I was a little confused between restart and resetting, now
its clear for me :).
Regards!
El dom., 7 jun. 2020 a las 6:34, Thomas Kühne (<tku... at gmail.com>)
escribió:
> 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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