[CPMD-list] EHAM decreases in NVE MD
Ari P Seitsonen
ari.p.seitsonen at iki.fi
Wed Apr 11 13:38:34 CEST 2007
Dear Liu(?),
Apparently the 30 degrees is too small for your system in the beginning:
You see that towards the end of this run the system is equilibrating.
Since you did not optimise the geometry in the beginning the atomic
coordinates are probably not at equilibrium, thus in the beginning of the
MD the dynamics needs time to adjust. The magnitude of the fluctuations in
the instantaneous temperature depend on the size of the system, how far
you are from the equilibrium, ... Setting the threshould for rescaling of
the temperature too small usually is counterproductive. As a rule of thumb
the magnitude of fluctuations is sqrt[2/(3*N)]*T_average, and setting the
threshould at about twice this value would give a nice initial guess.
However, this is assuming that your system is already close to the
structural equilibrium.
Summa summarum, I don't see big problems at the end of your job; please
remember that your system probably needs picoseconds to equilibrate, even
if not more.
Greetings from Sunny Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
IMPMC, CNRS & Université Pierre et Marie Curie
Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
On Wed, 11 Apr 2007, liu liuxiandong wrote:
> Dear all,
>
> I performed NVE CP MD to a mineral phase. I have optimized the wavefunctions
> to 1.0d-6 and then set the following in the input file,
>
> TEMPCONTROL IONS
> 400.0 30.0
>
> But I find the 400.0 K is the lower limit during the MD run and the EHAM
> decreases.
> I guess that the decreasing EHAM was because some hydroxyl groups in the
> input stucture are a little far away from the equilibrium positions. Then ,
> is this output result normal ? And is there some quicker way to attain the
> EHAM conservation ? Thanks so much.
>
> The following is part of the output.
>
>
>
> NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU
> 1 0.00108 387.0 -849.81895 -849.67005 -849.66897 0.488E-05 15.66
> 2 0.00913 400.0 -849.81561 -849.66172 -849.65259 0.190E-04 15.65
> 3 0.02005 374.5 -849.81697 -849.67288 -849.65282 0.433E-04 15.62
> 4 0.02715 400.0 -849.82005 -849.66616 -849.63901 0.769E-04 15.68
> 5 0.02971 400.5 -849.82281 -849.66872 -849.63901 0.122E-03 15.62
> 6 0.02944 407.2 -849.82512 -849.66845 -849.63901 0.179E-03 15.65
> 7 0.02754 417.6 -849.82719 -849.66652 -849.63898 0.247E-03 15.65
> 8 0.02516 429.6 -849.82942 -849.66413 -849.63897 0.327E-03 15.62
> 9 0.02334 400.0 -849.83199 -849.67809 -849.65475 0.421E-03 15.62
> 10 0.02215 410.2 -849.83471 -849.67690 -849.65475 0.523E-03 15.61
> 11 0.02143 419.9 -849.83777 -849.67620 -849.65477 0.638E-03 15.68
> 12 0.02135 428.5 -849.84099 -849.67612 -849.65477 0.767E-03 15.66
> 13 0.02190 400.0 -849.84431 -849.69041 -849.66852 0.910E-03 15.68
> 14 0.02250 406.9 -849.84758 -849.69101 -849.66851 0.106E-02 15.63
> 15 0.02286 414.7 -849.85091 -849.69137 -849.66851 0.123E-02 15.69
> 16 0.02323 422.5 -849.85430 -849.69175 -849.66852 0.141E-02 15.60
> 17 0.02368 400.0 -849.85774 -849.70384 -849.68016 0.160E-02 15.64
> 18 0.02394 408.3 -849.86118 -849.70410 -849.68017 0.181E-02 15.64
> 19 0.02386 417.5 -849.86467 -849.70402 -849.68016 0.203E-02 15.66
> 20 0.02374 427.1 -849.86821 -849.70390 -849.68017 0.227E-02 15.64
> 21 0.02370 400.0 -849.87178 -849.71788 -849.69418 0.253E-02 15.66
> 22 0.02350 409.5 -849.87522 -849.71768 -849.69418 0.279E-02 15.65
> 23 0.02311 419.6 -849.87872 -849.71729 -849.69418 0.307E-02 15.65
> 24 0.02287 429.5 -849.88231 -849.71705 -849.69418 0.337E-02 15.67
> 25 0.02295 400.0 -849.88594 -849.73204 -849.70909 0.369E-02 15.63
> 26 0.02295 408.9 -849.88937 -849.73205 -849.70910 0.402E-02 15.67
> 27 0.02267 418.4 -849.89273 -849.73176 -849.70909 0.436E-02 15.62
> 28 0.02246 427.5 -849.89604 -849.73156 -849.70909 0.472E-02 15.63
> 29 0.02259 400.0 -849.89933 -849.74543 -849.72284 0.509E-02 15.66
> 30 0.02276 407.8 -849.90250 -849.74561 -849.72285 0.547E-02 15.64
> 31 0.02274 416.0 -849.90565 -849.74559 -849.72285 0.587E-02 15.65
> 32 0.02282 423.8 -849.90875 -849.74567 -849.72285 0.628E-02 15.74
> 33 0.02313 400.0 -849.91172 -849.75782 -849.73469 0.672E-02 15.71
> 34 0.02333 406.7 -849.91449 -849.75802 -849.73469 0.715E-02 15.63
> 35 0.02326 413.9 -849.91718 -849.75795 -849.73469 0.760E-02 15.66
> 36 0.02326 420.8 -849.91983 -849.75794 -849.73468 0.806E-02 15.63
> 37 0.02352 427.0 -849.92248 -849.75822 -849.73469 0.854E-02 15.68
> 38 0.02394 400.0 -849.92506 -849.77116 -849.74722 0.903E-02 15.67
> 39 0.02420 405.8 -849.92755 -849.77142 -849.74722 0.952E-02 15.63
> 40 0.02415 412.3 -849.93000 -849.77137 -849.74723 0.100E-01 15.68
> 41 0.02407 418.6 -849.93235 -849.77129 -849.74722 0.105E-01 15.65
> 42 0.02422 424.4 -849.93470 -849.77143 -849.74721 0.111E-01 15.62
> 43 0.02466 429.6 -849.93717 -849.77187 -849.74721 0.116E-01 15.61
> 44 0.02524 400.0 -849.93972 -849.78583 -849.76059 0.121E-01 15.64
> 45 0.02545 405.7 -849.94211 -849.78603 -849.76058 0.127E-01 15.69
> 46 0.02524 412.5 -849.94453 -849.78581 -849.76057 0.132E-01 15.62
> 47 0.02508 419.6 -849.94708 -849.78565 -849.76057 0.138E-01 15.62
> 48 0.02518 426.2 -849.94974 -849.78575 -849.76057 0.143E-01 15.65
> 49 0.02546 400.0 -849.95251 -849.79861 -849.77315 0.149E-01 15.66
> 50 0.02555 407.0 -849.95528 -849.79870 -849.77315 0.154E-01 15.68
> 51 0.02533 415.1 -849.95818 -849.79848 -849.77315 0.160E-01 15.67
> 52 0.02520 423.3 -849.96122 -849.79835 -849.77315 0.165E-01 15.63
> 53 0.02534 400.0 -849.96439 -849.81049 -849.78515 0.171E-01 15.62
> 54 0.02544 408.1 -849.96760 -849.81059 -849.78515 0.176E-01 15.74
> 55 0.02533 417.1 -849.97097 -849.81048 -849.78515 0.182E-01 15.62
> 56 0.02532 426.3 -849.97449 -849.81047 -849.78515 0.188E-01 15.69
> 57 0.02557 400.0 -849.97817 -849.82427 -849.79870 0.193E-01 15.64
> 58 0.02569 409.2 -849.98183 -849.82439 -849.79870 0.199E-01 15.67
> 59 0.02550 419.7 -849.98566 -849.82420 -849.79870 0.205E-01 15.67
> 60 0.02538 400.0 -849.98963 -849.83573 -849.81036 0.210E-01 15.70
> 61 0.02526 410.5 -849.99356 -849.83561 -849.81035 0.216E-01 15.68
> 62 0.02508 421.6 -849.99766 -849.83544 -849.81036 0.222E-01 15.62
> 63 0.02501 400.0 -850.00180 -849.84791 -849.82290 0.227E-01 15.67
> 64 0.02490 410.6 -850.00578 -849.84778 -849.82288 0.233E-01 15.63
> 65 0.02475 421.7 -850.00989 -849.84763 -849.82288 0.239E-01 15.69
> 66 0.02486 400.0 -850.01416 -849.86026 -849.83540 0.245E-01 15.64
> 67 0.02495 410.4 -850.01824 -849.86036 -849.83540 0.251E-01 15.70
> 68 0.02482 421.1 -850.02223 -849.86021 -849.83539 0.257E-01 15.70
> 69 0.02483 400.0 -850.02625 -849.87235 -849.84752 0.263E-01 15.64
> 70 0.02491 409.9 -850.03015 -849.87243 -849.84752 0.270E-01 15.67
> 71 0.02487 420.2 -850.03406 -849.87239 -849.84752 0.276E-01 15.60
> 72 0.02493 400.0 -850.03793 -849.88403 -849.85910 0.283E-01 15.63
> 73 0.02489 409.4 -850.04151 -849.88398 -849.85909 0.289E-01 15.65
> 74 0.02474 419.0 -850.04505 -849.88383 -849.85909 0.296E-01 15.63
> 75 0.02471 428.1 -850.04852 -849.88380 -849.85910 0.303E-01 15.71
> 76 0.02488 400.0 -850.05186 -849.89796 -849.87308 0.310E-01 15.60
> 77 0.02494 408.0 -850.05498 -849.89801 -849.87307 0.317E-01 15.65
> 78 0.02473 416.5 -850.05808 -849.89781 -849.87308 0.325E-01 15.63
> 79 0.02458 424.7 -850.06105 -849.89766 -849.87308 0.333E-01 15.64
> 80 0.02468 400.0 -850.06389 -849.90999 -849.88532 0.340E-01 15.66
> 81 0.02470 406.7 -850.06650 -849.91001 -849.88531 0.348E-01 15.64
> 82 0.02447 413.8 -850.06899 -849.90977 -849.88531 0.356E-01 15.72
> 83 0.02440 420.5 -850.07148 -849.90971 -849.88531 0.365E-01 15.68
> 84 0.02457 426.3 -850.07389 -849.90989 -849.88531 0.374E-01 15.66
> 85 0.02487 400.0 -850.07616 -849.92227 -849.89740 0.382E-01 15.67
> 86 0.02490 405.3 -850.07823 -849.92229 -849.89739 0.391E-01 15.58
> 87 0.02461 411.2 -850.08021 -849.92200 -849.89739 0.400E-01 15.67
> 88 0.02444 416.8 -850.08218 -849.92183 -849.89739 0.410E-01 15.63
> 89 0.02450 421.6 -850.08411 -849.92190 -849.89740 0.419E-01 15.69
> 90 0.02471 425.8 -850.08592 -849.92210 -849.89739 0.429E-01 15.65
> 91 0.02498 429.6 -850.08767 -849.92238 -849.89739 0.439E-01 15.68
> 92 0.02530 400.0 -850.08939 -849.93549 -849.91019 0.450E-01 15.68
> 93 0.02533 404.1 -850.09100 -849.93551 -849.91019 0.460E-01 15.63
> 94 0.02499 409.1 -850.09258 -849.93517 -849.91018 0.470E-01 15.67
> 95 0.02471 414.1 -850.09420 -849.93489 -849.91019 0.481E-01 15.65
> 96 0.02464 418.3 -850.09579 -849.93484 -849.91019 0.492E-01 15.69
> 97 0.02470 422.1 -850.09728 -849.93489 -849.91018 0.503E-01 15.66
> 98 0.02488 425.5 -850.09878 -849.93507 -849.91018 0.514E-01 15.70
> 99 0.02516 428.8 -850.10032 -849.93534 -849.91018 0.526E-01 15.68
> 100 0.02547 400.0 -850.10189 -849.94800 -849.92253 0.537E-01 15.65
> 101 0.02548 403.9 -850.10339 -849.94800 -849.92252 0.549E-01 15.69
> 102 0.02510 408.8 -850.10489 -849.94762 -849.92252 0.561E-01 15.64
> 103 0.02478 413.6 -850.10643 -849.94729 -849.92252 0.573E-01 15.76
> 104 0.02473 417.9 -850.10803 -849.94726 -849.92253 0.585E-01 15.58
> 105 0.02486 421.7 -850.10963 -849.94738 -849.92252 0.597E-01 15.60
> 106 0.02511 425.3 -850.11128 -849.94763 -849.92252 0.610E-01 15.70
> 107 0.02542 428.9 -850.11297 -849.94794 -849.92252 0.622E-01 15.53
> 108 0.02575 400.0 -850.11473 -849.96083 -849.93509 0.635E-01 15.66
> 109 0.02576 404.5 -850.11647 -849.96084 -849.93509 0.647E-01 15.70
> 110 0.02534 410.1 -850.11821 -849.96042 -849.93508 0.660E-01 15.64
> 111 0.02494 415.8 -850.11998 -849.96002 -849.93508 0.673E-01 15.61
> 112 0.02481 420.8 -850.12181 -849.95989 -849.93508 0.686E-01 15.61
> 113 0.02497 425.4 -850.12373 -849.96005 -849.93509 0.699E-01 15.63
> 114 0.02526 429.7 -850.12568 -849.96034 -849.93508 0.712E-01 15.67
> 115 0.02559 400.0 -850.12766 -849.97377 -849.94818 0.726E-01 15.68
> 116 0.02561 405.0 -850.12959 -849.97378 -849.94817 0.739E-01 15.67
> 117 0.02521 411.1 -850.13154 -849.97338 -849.94817 0.752E-01 15.65
> 118 0.02484 417.2 -850.13353 -849.97301 -849.94817 0.766E-01 15.74
> 119 0.02475 422.7 -850.13557 -849.97292 -849.94817 0.779E-01 15.62
> 120 0.02491 427.7 -850.13765 -849.97309 -849.94818 0.793E-01 15.68
> 121 0.02520 400.0 -850.13976 -849.98586 -849.96067 0.807E-01 15.67
> 122 0.02524 405.2 -850.14181 -849.98591 -849.96067 0.820E-01 15.69
> 123 0.02494 411.4 -850.14387 -849.98561 -849.96067 0.834E-01 15.63
> 124 0.02464 417.5 -850.14594 -849.98531 -849.96067 0.847E-01 15.64
> 125 0.02460 423.0 -850.14802 -849.98527 -849.96067 0.861E-01 15.67
> 126 0.02479 428.0 -850.15014 -849.98546 -849.96067 0.875E-01 15.67
> 127 0.02506 400.0 -850.15222 -849.99832 -849.97326 0.889E-01 15.65
> 128 0.02508 405.1 -850.15419 -849.99833 -849.97325 0.903E-01 15.67
> 129 0.02481 411.0 -850.15620 -849.99807 -849.97325 0.917E-01 15.60
> 130 0.02457 416.8 -850.15820 -849.99783 -849.97326 0.931E-01 15.58
> 131 0.02453 422.0 -850.16015 -849.99779 -849.97325 0.945E-01 15.70
> 132 0.02470 426.6 -850.16208 -849.99795 -849.97326 0.959E-01 15.68
> 133 0.02494 400.0 -850.16397 -850.01007 -849.98513 0.974E-01 15.65
> 134 0.02496 404.6 -850.16575 -850.01008 -849.98513 0.988E-01 15.64
> 135 0.02463 409.9 -850.16746 -850.00975 -849.98512 0.100E+00 15.59
> 136 0.02434 415.1 -850.16915 -850.00946 -849.98512 0.102E+00 15.66
> 137 0.02430 419.5 -850.17083 -850.00943 -849.98513 0.103E+00 15.58
> 138 0.02443 423.4 -850.17244 -850.00956 -849.98512 0.105E+00 15.63
> 139 0.02464 426.8 -850.17400 -850.00977 -849.98513 0.106E+00 15.65
> 140 0.02484 400.0 -850.17544 -850.02154 -849.99670 0.108E+00 15.59
> 141 0.02480 403.6 -850.17677 -850.02149 -849.99670 0.109E+00 15.58
> 142 0.02447 407.8 -850.17809 -850.02117 -849.99670 0.110E+00 15.61
> 143 0.02417 411.9 -850.17933 -850.02087 -849.99670 0.112E+00 15.59
> 144 0.02410 415.2 -850.18053 -850.02080 -849.99670 0.113E+00 15.59
> 145 0.02416 417.9 -850.18163 -850.02086 -849.99670 0.115E+00 15.62
> 146 0.02429 420.2 -850.18266 -850.02100 -849.99670 0.117E+00 15.64
> 147 0.02445 422.3 -850.18361 -850.02115 -849.99670 0.118E+00 15.67
> 148 0.02461 424.1 -850.18447 -850.02131 -849.99670 0.120E+00 15.62
> 149 0.02477 425.8 -850.18530 -850.02147 -849.99670 0.121E+00 15.66
> 150 0.02490 427.5 -850.18606 -850.02160 -849.99670 0.123E+00 15.66
> 151 0.02499 429.0 -850.18675 -850.02169 -849.99670 0.124E+00 15.65
> 152 0.02504 400.0 -850.18736 -850.03347 -850.00843 0.126E+00 15.64
> 153 0.02479 401.9 -850.18786 -850.03322 -850.00842 0.128E+00 15.68
> 154 0.02427 404.5 -850.18834 -850.03270 -850.00842 0.129E+00 15.60
> 155 0.02383 406.9 -850.18881 -850.03226 -850.00843 0.131E+00 15.67
> 156 0.02362 408.5 -850.18920 -850.03205 -850.00843 0.132E+00 15.65
> 157 0.02361 409.4 -850.18956 -850.03204 -850.00843 0.134E+00 15.59
> 158 0.02370 410.0 -850.18988 -850.03213 -850.00842 0.136E+00 15.57
> 159 0.02384 410.4 -850.19018 -850.03226 -850.00843 0.137E+00 15.69
> 160 0.02397 410.8 -850.19045 -850.03239 -850.00842 0.139E+00 15.63
> 161 0.02408 411.2 -850.19071 -850.03251 -850.00843 0.141E+00 15.63
> 162 0.02415 411.7 -850.19096 -850.03258 -850.00842 0.143E+00 15.62
> 163 0.02420 412.2 -850.19122 -850.03263 -850.00842 0.144E+00 15.67
> 164 0.02425 412.8 -850.19150 -850.03267 -850.00843 0.146E+00 15.66
> 165 0.02426 413.5 -850.19178 -850.03268 -850.00842 0.148E+00 15.70
> 166 0.02426 414.2 -850.19204 -850.03268 -850.00842 0.150E+00 15.64
>
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