[CP2K-user] [CP2K:14434] Conserved quantity changed in AIMD when do restart

jt...@gmail.com jtyan... at gmail.com
Wed Dec 30 08:10:24 UTC 2020


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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