Temperature is not controllable when using Nose-Hoover in CPMD

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Dear all nwchem user:
    I want to do the QM/MM CPMD simulation for NpO2(2+)+64 H2O system. My QM region is NpO2(2+). I first calculate pspw gradient:
nwpw
SIMULATION_CELL
boundary_conditions aperiodic
SC 12.00
END
cutoff 30.0
xc pbe0
mult 2
lmbfgs
#translation on
end
task pspw gradient
My cpmd parameter is:
car-parrinello
Nose-Hoover 1400.0 300.0 1400.0 300.0 clear
time_step 5.00
fake_mass 800.0
loop 5 1000
scaling 1.00 1.00
xyz_filename npo2_64H2O_300K.01.xyz
emotion_filename npo2_64H2O_300K.01.emotion
eigmotion_filename npo2_64H2O_300K.01.eigmotion
ion_motion_filename npo2_64H2O_300K.01.ion_motion
end
end
task pspw car-parrinello
But my simulation temperature becomes very high, the result is:
iter. KE+Energy Energy KE_psi KE_ion Temperature
------------------------------------------------------------------------------------
5 -0.9085798605E+02 -0.9147045347E+02 0.20451E-04 0.60791E+00 659.06
10 -0.9085802346E+02 -0.9149372999E+02 0.14423E-03 0.61707E+00 663.74
15 -0.9085803099E+02 -0.9151853710E+02 0.28579E-03 0.61799E+00 667.17
20 -0.9085801013E+02 -0.9154239519E+02 0.46649E-03 0.60854E+00 667.50
25 -0.9085800278E+02 -0.9157230517E+02 0.68063E-03 0.59655E+00 665.24
30 -0.9085802513E+02 -0.9161283913E+02 0.92801E-03 0.58717E+00 661.88
35 -0.9085804382E+02 -0.9165768989E+02 0.11896E-02 0.57465E+00 657.87
40 -0.9085802422E+02 -0.9169526914E+02 0.14423E-02 0.54905E+00 652.22
45 -0.9085797996E+02 -0.9172049892E+02 0.16819E-02 0.50833E+00 643.64
50 -0.9085795482E+02 -0.9173820568E+02 0.19258E-02 0.46058E+00 631.85
55 -0.9085796711E+02 -0.9175545977E+02 0.21275E-02 0.41509E+00 617.59
60 -0.9085799400E+02 -0.9177365053E+02 0.22930E-02 0.37424E+00 601.87
65 -0.9085800881E+02 -0.9178924191E+02 0.24417E-02 0.33519E+00 585.26
70 -0.9086060476E+02 -0.9180283838E+02 0.25545E-02 0.29677E+00 568.01
75 -0.9086061527E+02 -0.9181200962E+02 0.26085E-02 0.26214E+00 550.41
80 -0.9086064163E+02 -0.9182365303E+02 0.26169E-02 0.23510E+00 532.95
85 -0.9086067180E+02 -0.9183868069E+02 0.25815E-02 0.21554E+00 516.09
90 -0.9086068895E+02 -0.9185398755E+02 0.25017E-02 0.19960E+00 500.08
95 -0.9086069026E+02 -0.9186626693E+02 0.23621E-02 0.18377E+00 484.83
100 -0.9086068738E+02 -0.9187544117E+02 0.22493E-02 0.16793E+00 470.24
105 -0.9086069279E+02 -0.9188405532E+02 0.21687E-02 0.15446E+00 456.27
110 -0.9086070533E+02 -0.9189396908E+02 0.21424E-02 0.14469E+00 443.00
115 -0.9086071587E+02 -0.9190440068E+02 0.22541E-02 0.13730E+00 430.50
120 -0.9086071812E+02 -0.9191324562E+02 0.24858E-02 0.13005E+00 418.70
125 -0.9086071509E+02 -0.9191974046E+02 0.28201E-02 0.12221E+00 407.51
130 -0.9086071431E+02 -0.9192523444E+02 0.32158E-02 0.11515E+00 396.86
135 -0.9086071898E+02 -0.9193152206E+02 0.36651E-02 0.11044E+00 386.77
140 -0.9086072596E+02 -0.9193884546E+02 0.41744E-02 0.10805E+00 377.27
145 -0.9086072857E+02 -0.9194586755E+02 0.47201E-02 0.10649E+00 368.35
150 -0.9086072465E+02 -0.9195149980E+02 0.54812E-02 0.10451E+00 359.95
155 -0.9086071767E+02 -0.9195621738E+02 0.66638E-02 0.10249E+00 352.03
160 -0.9086292710E+02 -0.9196381363E+02 0.85643E-02 0.10182E+00 344.55
165 -0.9086292322E+02 -0.9197076792E+02 0.11548E-01 0.10318E+00 337.54
170 -0.9086291885E+02 -0.9197860073E+02 0.15805E-01 0.10594E+00 331.01
175 -0.9086291204E+02 -0.9198585226E+02 0.21414E-01 0.10884E+00 324.94
180 -0.9086290321E+02 -0.9199178532E+02 0.28101E-01 0.11159E+00 319.29
185 -0.9086289779E+02 -0.9199711382E+02 0.35390E-01 0.11519E+00 314.04
190 -0.9086289668E+02 -0.9200279054E+02 0.42746E-01 0.12055E+00 309.20
195 -0.9086289964E+02 -0.9200900061E+02 0.49555E-01 0.12758E+00 304.78
200 -0.9086290155E+02 -0.9201524802E+02 0.55298E-01 0.13520E+00 300.78
205 -0.9086294471E+02 -0.9202131845E+02 0.59536E-01 0.14254E+00 297.18
210 -0.9086294085E+02 -0.9202759073E+02 0.61552E-01 0.14988E+00 293.94
215 -0.9086293875E+02 -0.9203514950E+02 0.60840E-01 0.15835E+00 291.04
220 -0.9086293510E+02 -0.9204373298E+02 0.57198E-01 0.16820E+00 288.51
225 -0.9086292987E+02 -0.9205215762E+02 0.51032E-01 0.17883E+00 286.34
230 -0.9086292590E+02 -0.9205911810E+02 0.43218E-01 0.18943E+00 284.51
235 -0.9086544896E+02 -0.9206685643E+02 0.34845E-01 0.20000E+00 283.01
240 -0.9086544892E+02 -0.9207158211E+02 0.27170E-01 0.21147E+00 281.82
245 -0.9086545463E+02 -0.9207724230E+02 0.20827E-01 0.22504E+00 280.95
250 -0.9086546325E+02 -0.9208393003E+02 0.15905E-01 0.24074E+00 280.45
255 -0.9086547224E+02 -0.9209079312E+02 0.12506E-01 0.25733E+00 280.31
260 -0.9086547523E+02 -0.9209706148E+02 0.10208E-01 0.27401E+00 280.53
265 -0.9086547421E+02 -0.9210309145E+02 0.86136E-02 0.29111E+00 281.08
270 -0.9086547311E+02 -0.9210979561E+02 0.74396E-02 0.30946E+00 281.97
275 -0.9086547484E+02 -0.9211732184E+02 0.64657E-02 0.32912E+00 283.21
280 -0.9086547791E+02 -0.9212465860E+02 0.56566E-02 0.34870E+00 284.79
285 -0.9086547830E+02 -0.9213075864E+02 0.49704E-02 0.36673E+00 286.67
290 -0.9086547570E+02 -0.9213577993E+02 0.43980E-02 0.38282E+00 288.80
295 -0.9086547311E+02 -0.9214100110E+02 0.39494E-02 0.39774E+00 291.14
300 -0.9086547404E+02 -0.9214739416E+02 0.35693E-02 0.41202E+00 293.67
305 -0.9086547753E+02 -0.9215455087E+02 0.32777E-02 0.42476E+00 296.35
310 -0.9086547911E+02 -0.9216127182E+02 0.31004E-02 0.43428E+00 299.14
315 -0.9086547659E+02 -0.9216706447E+02 0.30116E-02 0.43972E+00 301.97
320 -0.9086547295E+02 -0.9217275743E+02 0.29944E-02 0.44172E+00 304.76
325 -0.9086547209E+02 -0.9217954785E+02 0.30464E-02 0.44139E+00 307.47
330 -0.9086547373E+02 -0.9218771578E+02 0.31672E-02 0.43905E+00 310.08
335 -0.9086547422E+02 -0.9219663425E+02 0.33415E-02 0.43421E+00 312.55
340 -0.9086545827E+02 -0.9220595634E+02 0.35664E-02 0.42677E+00 314.84
345 -0.9086545462E+02 -0.9221663290E+02 0.38754E-02 0.41793E+00 316.94
350 -0.9086545331E+02 -0.9223038250E+02 0.42958E-02 0.40969E+00 318.84
355 -0.9086545492E+02 -0.9224865270E+02 0.48799E-02 0.40360E+00 320.58
360 -0.9086541797E+02 -0.9227225287E+02 0.57029E-02 0.40044E+00 322.20
365 -0.9086716988E+02 -0.9230440893E+02 0.69396E-02 0.40126E+00 323.77
370 -0.9086716223E+02 -0.9234526870E+02 0.88804E-02 0.40898E+00 325.36
375 -0.9086714912E+02 -0.9240425315E+02 0.11912E-01 0.42977E+00 327.13
380 -0.9086712198E+02 -0.9249589607E+02 0.16986E-01 0.47474E+00 329.33
385 -0.9086704451E+02 -0.9265070714E+02 0.26031E-01 0.56707E+00 332.48
390 -0.9086676214E+02 -0.9294758942E+02 0.43898E-01 0.76754E+00 337.64
395 -0.9086713773E+02 -0.9366228811E+02 0.85948E-01 0.12931E+01 347.66
400 -0.9082846295E+02 -0.9658959619E+02 0.21936E+00 0.36844E+01 375.60
405 0.4742436771E+03 -0.7843817544E+02 0.25848E+01 0.14042E+03 2039.54
410 0.3742168264E+03 -0.7795633779E+02 0.15166E+01 0.56550E+00 2132.89
415 0.3740177638E+03 -0.8452470144E+02 0.35693E+00 0.40372E+00 2114.61
420 0.3739545508E+03 -0.8709777791E+02 0.12146E+00 0.18075E+00 2092.72
425 0.3739366173E+03 -0.8830314176E+02 0.45900E-01 0.10744E+00 2069.84
430 0.3739312502E+03 -0.8900361413E+02 0.20378E-01 0.74522E-01 2046.92
435 0.3739293328E+03 -0.8947442318E+02 0.10391E-01 0.55885E-01 2024.22
440 0.3739284932E+03 -0.8981919474E+02 0.58802E-02 0.43814E-01 2001.87
445 0.3739280616E+03 -0.9008519574E+02 0.36153E-02 0.35332E-01 1979.90
450 0.3739278118E+03 -0.9029750568E+02 0.23863E-02 0.29051E-01 1958.33
455 0.3739276539E+03 -0.9047100097E+02 0.16788E-02 0.24235E-01 1937.17
460 0.3739275473E+03 -0.9061526859E+02 0.12520E-02 0.20450E-01 1916.42
465 0.3739274716E+03 -0.9073688327E+02 0.98454E-03 0.17423E-01 1896.07
470 0.3739274159E+03 -0.9084056893E+02 0.81157E-03 0.14969E-01 1876.13
475 0.3739273736E+03 -0.9092984052E+02 0.69686E-03 0.12960E-01 1856.58
480 0.3739273409E+03 -0.9100738325E+02 0.61937E-03 0.11301E-01 1837.41
485 0.3739273151E+03 -0.9107529003E+02 0.56648E-03 0.99221E-02 1818.63
490 0.3739272946E+03 -0.9113521744E+02 0.53036E-03 0.87681E-02 1800.21
495 0.3739272780E+03 -0.9118849291E+02 0.50608E-03 0.77972E-02 1782.15
500 0.3739272645E+03 -0.9123619063E+02 0.49039E-03 0.69762E-02 1764.45
505 0.3739272534E+03 -0.9127918706E+02 0.48113E-03 0.62786E-02 1747.08
510 0.3739272443E+03 -0.9131820237E+02 0.47681E-03 0.56829E-02 1730.05
515 0.3739272368E+03 -0.9135383198E+02 0.47637E-03 0.51722E-02 1713.34
520 0.3739272305E+03 -0.9138657079E+02 0.47900E-03 0.47325E-02 1696.95
525 0.3739272252E+03 -0.9141683216E+02 0.48409E-03 0.43522E-02 1680.87
530 0.3739272208E+03 -0.9144496281E+02 0.49112E-03 0.40222E-02 1665.08
535 0.3739272170E+03 -0.9147125463E+02 0.49966E-03 0.37347E-02 1649.59
540 0.3739272139E+03 -0.9149595414E+02 0.50929E-03 0.34833E-02 1634.38
545 0.3739272112E+03 -0.9151926998E+02 0.51963E-03 0.32629E-02 1619.45
550 0.3739272089E+03 -0.9154137910E+02 0.53030E-03 0.30689E-02 1604.78
555 0.3739272070E+03 -0.9156243164E+02 0.54092E-03 0.28978E-02 1590.38
560 0.3739272053E+03 -0.9158255509E+02 0.55113E-03 0.27466E-02 1576.23
565 0.3739272039E+03 -0.9160185759E+02 0.56057E-03 0.26125E-02 1562.33
570 0.3739272027E+03 -0.9162043085E+02 0.56890E-03 0.24935E-02 1548.68
.......
The temperature becomes higher and higher. Is there something wrong with my cpmd parameters? Can anyone give a help, I will be very appreciated!
Thank you!

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The time integration between steps 400 and 405 blew up...It's hard to judge from just this output what happened, but it might be that some constraint failed in the MM part. It's also possible that there was a radical change in electronic state that caused the cpmd algorithm and subsequently the thermostat to fail.


400 -0.9082846295E+02 -0.9658959619E+02 0.21936E+00 0.36844E+01 375.60

   405   0.4742436771E+03  -0.7843817544E+02   0.25848E+01   0.14042E+03       2039.54


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