[CPMD-list] EHAM always increases
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Tue Jul 3 16:08:47 CEST 2007
On Tue, 3 Jul 2007, liu liuxiandong wrote:
XL> Dear CPMD users,
dear xiandong liu,
XL>
XL> I optimized an interface system with the geometry convergence of 2.0D-4 and
XL> then optimized the wavefunction to 1.0D-7. Then, I performed a CPMD
XL> simulation. However, the EHAM does not keep constant but always
XL> increases.Some output is as follows. It seems that when the EHAM increases
XL> as the TEMP jumps from ~250 to ~300. Could you give some comment on this ?
this is to be expected. with the geometry optimization you
remove potential energy from your system up to the point
where your configuration is consistent with a lower temperature
(ideally with 0K for a full optimization).
now with the MD your kinetic energy is transformed back into
potential energy and the TEMPCONTROL mechanism will continue
to add/remove energy until at some point it will not correct
anymore or do about the same number of up and down scalings
of the kinetic energy. this whole process is called 'equilibration'.
check out your favorate stat mech text book on the gory details
(or search through the mailing list archives, i must have explained
this at least half a doezen times in the last five years).
cheers,
axel.
XL>
XL>
XL> Xiandong Liu
XL>
XL>
XL>
XL>
XL> NFI EKINC TEMPP EKS ECLASSIC EHAM
XL> DIS TCPU
XL> 1 0.00006 296.2 -654.90500 -654.80090 -654.80084
XL> 0.219E-05 37.51
XL> 2 0.00088 285.6 -654.90196 -654.80158 -654.80070
XL> 0.870E-05 37.22
XL> 3 0.00347 270.9 -654.89932 -654.80409 -654.80062
XL> 0.194E-04 37.22
XL> 4 0.00794 255.3 -654.89831 -654.80858 -654.80064
XL> 0.339E-04 37.32
XL> 5 0.01317 300.0 -654.89871 -654.79326 -654.78008
XL> 0.522E-04 37.52
XL> 6 0.01782 287.8 -654.89911 -654.79795 -654.78013
XL> 0.768E-04 37.19
XL> 7 0.02105 279.4 -654.89940 -654.80120 -654.78014
XL> 0.106E-03 37.34
XL> 8 0.02262 274.8 -654.89934 -654.80275 -654.78013
XL> 0.139E-03 37.42
XL> 9 0.02284 273.5 -654.89911 -654.80296 -654.78012
XL> 0.176E-03 37.80
XL> 10 0.02223 274.7 -654.89889 -654.80235 -654.78012
XL> 0.218E-03 37.69
XL> 11 0.02120 277.1 -654.89872 -654.80133 -654.78012
XL> 0.264E-03 37.76
XL> 12 0.02001 279.8 -654.89849 -654.80014 -654.78013
XL> 0.313E-03 37.36
XL> 13 0.01886 281.9 -654.89808 -654.79899 -654.78013
XL> 0.367E-03 37.32
XL> 14 0.01795 283.0 -654.89754 -654.79807 -654.78012
XL> 0.425E-03 37.21
XL> 15 0.01741 283.0 -654.89699 -654.79752 -654.78011
XL> 0.487E-03 37.39
XL> 16 0.01726 282.1 -654.89655 -654.79737 -654.78011
XL> 0.553E-03 37.59
XL> 17 0.01736 280.8 -654.89619 -654.79748 -654.78012
XL> 0.623E-03 37.54
XL> 18 0.01752 279.4 -654.89585 -654.79764 -654.78012
XL> 0.696E-03 37.39
XL> 19 0.01755 278.2 -654.89546 -654.79767 -654.78012
XL> 0.773E-03 37.28
XL> 20 0.01742 277.3 -654.89500 -654.79754 -654.78012
XL> 0.853E-03 37.15
XL> 21 0.01717 276.6 -654.89451 -654.79729 -654.78012
XL> 0.937E-03 37.17
XL> 22 0.01689 276.0 -654.89402 -654.79701 -654.78012
XL> 0.103E-02 37.24
XL> 23 0.01665 275.3 -654.89353 -654.79677 -654.78012
XL> 0.112E-02 37.18
XL> 24 0.01650 274.2 -654.89301 -654.79663 -654.78012
XL> 0.121E-02 37.47
XL> 25 0.01646 272.7 -654.89245 -654.79658 -654.78012
XL> 0.131E-02 37.24
XL> 26 0.01652 270.8 -654.89184 -654.79664 -654.78012
XL> 0.141E-02 37.29
XL> 27 0.01667 268.6 -654.89121 -654.79679 -654.78012
XL> 0.151E-02 37.50
XL> 28 0.01686 266.3 -654.89058 -654.79698 -654.78012
XL> 0.162E-02 37.65
XL> 29 0.01703 264.0 -654.88996 -654.79715 -654.78012
XL> 0.173E-02 37.44
XL> 30 0.01712 262.0 -654.88933 -654.79724 -654.78012
XL> 0.184E-02 37.64
XL> 31 0.01708 260.3 -654.88869 -654.79720 -654.78012
XL> 0.196E-02 37.66
XL> 32 0.01691 258.9 -654.88804 -654.79703 -654.78012
XL> 0.208E-02 37.62
XL> 33 0.01663 257.8 -654.88737 -654.79675 -654.78012
XL> 0.220E-02 37.37
XL> 34 0.01627 256.9 -654.88670 -654.79639 -654.78012
XL> 0.232E-02 37.20
XL> 35 0.01590 256.1 -654.88604 -654.79602 -654.78012
XL> 0.245E-02 37.53
XL> 36 0.01554 255.2 -654.88538 -654.79566 -654.78012
XL> 0.257E-02 37.39
XL> 37 0.01523 254.2 -654.88472 -654.79535 -654.78012
XL> 0.270E-02 37.50
XL> 38 0.01499 253.1 -654.88407 -654.79510 -654.78012
XL> 0.284E-02 37.81
XL> 39 0.01480 251.8 -654.88343 -654.79492 -654.78012
XL> 0.297E-02 37.66
XL> 40 0.01467 250.5 -654.88282 -654.79478 -654.78012
XL> 0.311E-02 37.74
XL> 41 0.01456 300.0 -654.88223 -654.77678 -654.76222
XL> 0.325E-02 37.49
XL> 42 0.01457 298.2 -654.88160 -654.77679 -654.76222
XL> 0.340E-02 37.46
XL> 43 0.01476 295.9 -654.88099 -654.77698 -654.76222
XL> 0.356E-02 37.77
XL> 44 0.01508 293.3 -654.88040 -654.77729 -654.76222
XL> 0.372E-02 37.21
XL> 45 0.01544 290.7 -654.87983 -654.77765 -654.76222
XL> 0.389E-02 37.10
XL> 46 0.01577 288.2 -654.87928 -654.77798 -654.76222
XL> 0.405E-02 37.42
XL> 47 0.01601 286.0 -654.87874 -654.77822 -654.76222
XL> 0.422E-02 37.44
XL> 48 0.01613 284.1 -654.87820 -654.77835 -654.76222
XL> 0.439E-02 37.58
XL> 49 0.01615 282.5 -654.87766 -654.77837 -654.76222
XL> 0.456E-02 37.44
XL> 50 0.01608 281.2 -654.87713 -654.77830 -654.76222
XL> 0.473E-02 37.37
XL> 51 0.01596 280.0 -654.87660 -654.77818 -654.76222
XL> 0.491E-02 37.39
XL> 52 0.01584 278.9 -654.87608 -654.77805 -654.76222
XL> 0.508E-02 37.47
XL> 53 0.01573 277.8 -654.87558 -654.77795 -654.76222
XL> 0.526E-02 37.80
XL> 54 0.01567 276.6 -654.87509 -654.77788 -654.76222
XL> 0.544E-02 37.71
XL> 55 0.01564 275.3 -654.87462 -654.77785 -654.76222
XL> 0.563E-02 37.42
XL> 56 0.01563 274.0 -654.87416 -654.77785 -654.76222
XL> 0.581E-02 37.45
XL> 57 0.01564 272.7 -654.87370 -654.77786 -654.76222
XL> 0.600E-02 37.51
XL> 58 0.01564 271.4 -654.87324 -654.77786 -654.76222
XL> 0.619E-02 37.50
XL> 59 0.01562 270.1 -654.87278 -654.77784 -654.76222
XL> 0.638E-02 37.50
XL> 60 0.01559 268.8 -654.87230 -654.77781 -654.76222
XL> 0.657E-02 37.18
XL> 61 0.01555 267.6 -654.87183 -654.77776 -654.76222
XL> 0.677E-02 37.81
XL> 62 0.01550 266.4 -654.87135 -654.77771 -654.76222
XL> 0.696E-02 37.20
XL> 63 0.01545 265.2 -654.87088 -654.77767 -654.76222
XL> 0.716E-02 37.69
XL> 64 0.01542 263.9 -654.87041 -654.77764 -654.76222
XL> 0.736E-02 37.76
XL> 65 0.01540 262.7 -654.86995 -654.77762 -654.76222
XL> 0.756E-02 37.54
XL> 66 0.01541 261.4 -654.86949 -654.77763 -654.76222
XL> 0.776E-02 37.53
XL> 67 0.01543 260.0 -654.86905 -654.77765 -654.76222
XL> 0.797E-02 37.23
XL> 68 0.01547 258.7 -654.86861 -654.77768 -654.76222
XL> 0.817E-02 37.42
XL> 69 0.01551 257.3 -654.86817 -654.77772 -654.76222
XL> 0.838E-02 37.43
XL> 70 0.01554 256.0 -654.86773 -654.77776 -654.76222
XL> 0.859E-02 37.60
XL> 71 0.01556 254.6 -654.86728 -654.77778 -654.76222
XL> 0.880E-02 37.58
XL> 72 0.01558 253.3 -654.86683 -654.77779 -654.76222
XL> 0.901E-02 37.81
XL> 73 0.01557 252.0 -654.86638 -654.77779 -654.76222
XL> 0.923E-02 37.31
XL> 74 0.01555 250.7 -654.86590 -654.77777 -654.76222
XL> 0.944E-02 37.80
XL> 75 0.01552 300.0 -654.86542 -654.75997 -654.74445
XL> 0.966E-02 37.61
XL>
--
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
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