[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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