[CP2K-user] [CP2K:14434] Conserved quantity changed in AIMD when do restart
jt...@gmail.com
jtyan... at gmail.com
Thu Dec 31 01:54:53 UTC 2020
Update, I tried use block EXT_RESTART:
add
&ext_restart
restart_file_name job-1.restart
&end ext_restart
to first run file head, same problem!
On Wednesday, December 30, 2020 at 4:10:24 PM UTC+8 jt... at gmail.com
wrote:
> Hi Lodeiro,
>
> Yes, I'm running the NVT AIMD with CSVR thermostat. I retest the restart
> by:
> 1) run a few steps of MD,
> 2) only change the md steps in the job-1.restart file
> 3) run it as a new cp2k input.
>
> At first 20 steps I restart twice, the conserved quantity in job-1.ener
> didn't change much, so I kept going, thought maybe something wrong in
> previous results, but now I find it again!
> job-1.ener posted also, I did restart after the 10, 20, and 5020 steps.
>
> Best regards,
> J.T Yang
>
> job-1.ener:
> # Step Nr. Time[fs] Kin.[a.u.] Temp[K]
> Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
> 0 0.000000 1.032460972 1050.000000000
> -5252.270968874 -5251.236845323 0.000000000
> 1 2.000000 1.024169045 1041.567212816
> -5252.262779703 -5251.236783073 549.103385597
> 2 4.000000 1.000225683 1017.217110463
> -5252.238865354 -5251.236649738 75.174283445
> 3 6.000000 0.962585755 978.937770912
> -5252.201197068 -5251.236464219 75.276107159
> 4 8.000000 0.914139020 929.668042256
> -5252.152678756 -5251.236242883 80.904220160
> 5 10.000000 0.858349805 872.931103351
> -5252.096800812 -5251.236013521 81.651709082
> 6 12.000000 0.798817071 812.387051503
> -5252.037189382 -5251.236577364 159.194752857
> 7 14.000000 0.738788139 751.338371673
> -5251.977118187 -5251.236413665 91.375151295
> 8 16.000000 0.680804621 692.369853226
> -5251.919140037 -5251.236308521 74.983826838
> 9 18.000000 0.626572804 637.216768321
> -5251.864949209 -5251.236249504 80.199529896
> 10 20.000000 0.577060761 586.863634428
> -5251.815498133 -5251.236220285 80.784068426
> 12 24.000000 0.493853772 502.243159679
> -5251.732424590 -5251.236740696 32.858954906
> 14 28.000000 0.432695037 440.045484111
> -5251.671400687 -5251.236738308 27.433015823
> 16 32.000000 0.393161626 399.840496442
> -5251.632027100 -5251.236783473 27.735265017
> 18 36.000000 0.372419740 378.746255003
> -5251.611458500 -5251.236857986 27.595964909
> 20 40.000000 0.366530714 372.757188783
> -5251.605688750 -5251.236889422 27.560681105
> 22 44.000000 0.374105358 380.460508298
> -5251.613310180 -5251.236855805 30.051438093
> 24 48.000000 0.396871757 403.613653710
> -5251.636163434 -5251.236866827 30.245694876
> 26 52.000000 0.433394501 440.756831162
> -5251.672931132 -5251.237038189 30.459151983
> 28 56.000000 0.473083704 481.120257471
> -5251.712966043 -5251.237311773 30.349794149
> 30 60.000000 0.499645958 508.133741041
> -5251.739800557 -5251.237514914 24.879560947
> ...
> 2500 5000.000000 0.977387883 993.991351782
> -5251.121072480 -5251.235846203 31.155438900
> 2502 5004.000000 0.968080556 984.525915236
> -5251.110987627 -5251.235803922 30.739439011
> 2504 5008.000000 0.967181215 983.611296835
> -5251.109342243 -5251.235789834 30.852909803
> 2506 5012.000000 0.975180129 991.746093257
> -5251.116656932 -5251.235841020 30.885576010
> 2508 5016.000000 0.988735531 1005.531768656
> -5251.129541711 -5251.235914681 31.094295979
> 2510 5020.000000 1.003008497 1020.047198254
> -5251.143101180 -5251.235956305 33.428025007
> 2512 5024.000000 1.014004705 1031.230205110
> -5251.154416285 -5250.138425674 39.710912943
> 2514 5028.000000 1.023493085 1040.879769453
> -5251.164161323 -5250.138356331 31.283514023
> 2516 5032.000000 1.035539764 1053.131093440
> -5251.176477561 -5250.138296787 28.679327965
> 2518 5036.000000 1.053082568 1070.971906866
> -5251.194412595 -5250.138355038 31.430841208
> 2520 5040.000000 1.072657780 1090.879654295
> -5251.214447055 -5250.138473518 31.346939087
> 2522 5044.000000 1.087218443 1105.687668194
> -5251.229417942 -5250.138536010 31.335617065
> 2524 5048.000000 1.092733336 1111.296246422
> -5251.235274793 -5250.138525122 31.344972849
> 2526 5052.000000 1.089722800 1108.234568200
> -5251.232575896 -5250.138481510 31.441764832
>
> On Sunday, December 27, 2020 at 1:17:17 AM UTC+8 Lucas Lodeiro wrote:
>
>> Hello Yang,
>> It seems you are running MD in NVT or NPT ensembles, typically when you
>> restart an AIMD the conserved quantity does not change, but maybe you are
>> restarting the thermostat or the barostat, or maybe you define the energy
>> of them by hand in the input... but without more information is difficult.
>>
>> Regards
>> Lucas Lodeiro
>>
>> El sáb, 26 dic 2020 a las 4:24, jt... at gmail.com (<jt... at gmail.com>)
>> escribió:
>>
>>> Hi cp2k groups,
>>>
>>> In *.ener file, I found the conserved quantity changed in AIMD
>>> from -5250.647211377 to -5250.077282796 when restart, and before restart,
>>> it's value fluctuated around -5250.647*. Could anyone tell me if it's
>>> normal or I did something wrong?
>>>
>>> I made the restart in a way changing the *.restart directly as my new
>>> input, does it matter to my conserved quantity change?
>>>
>>> Best regards,
>>> J.T Yang
>>>
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>>>
>>
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