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!


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