[CPMD-list] negative temperatures
scklacoj at ikasle.ehu.es
scklacoj at ikasle.ehu.es
Wed Nov 2 18:55:22 CET 2005
Dear CPMD users
I'm trying to make a basic CPMD simulation with 32 water molecules.
First of all I made a geometry optimization in 300 K, and after having
ran it successfully I started the MD calculation.
After the first time step we see that although I'm using the
thermostat in 300 K with +- 50K, the temperature lows down to 50 K in
the first step and suddenly switches to NEGATIVE TEMPERATURES, as we can
see in the ENERGIES's head. Anyway I think that the ENERGIES doesn't
look very well in general.
I attach the input files and interesting parts of the outputs.
Could someone advise me something?
******************************************************************************************************
&CPMD
OPTIMIZE GEOMETRY
TEMPERATURE
300
MAXSTEP
200
TASKGROUPS
1
TRAJECTORY XYZ
TIMESTEP
25
CONVERGENCE
5.D-5 1
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
9.8652 1.0 1.0 0 0 0
CUTOFF
25.0
&END
&ATOMS
ISOTOPE
2.0
16.0
*001-H-gpbe--bm.uspp VANDERBILT BINARY
LMAX=S
64
-3.3053 4.9253 1.6462
-4.1572 5.0367 .3308
1.3023 2.9515 .4671
1.3089 4.0412 -.5595
-3.3246 1.4120 3.6912
-2.3056 1.9815 4.5961
-2.0153 -2.1506 -5.7379
-1.7446 -2.5453 -4.2040
3.5213 .3283 .5200
3.5479 -1.0061 -.1196
1.9785 -3.3683 -.2189
2.6026 -3.4973 -1.5429
-2.9083 -5.6270 -1.6287
-2.3040 -4.0368 -1.8099
-.7906 2.8124 -3.9443
-2.0663 2.3097 -3.1101
3.3302 2.6929 2.9588
4.6699 3.2498 2.0637
4.4492 .8866 3.0012
4.6789 -.7875 3.0252
-.4812 -.6333 -2.9947
-.3300 .9237 -3.1648
-.9719 1.1798 .9333
-1.9641 1.9451 1.8694
3.2151 -1.2830 -3.1774
1.7995 -.8313 -3.3422
-2.7785 2.0950 -.6601
-4.0498 2.1615 -1.5998
-1.7959 -1.5878 1.8086
-.2143 -1.4974 2.4894
.6173 4.7556 -4.1965
1.2992 3.3833 -3.5257
5.1090 -4.3752 -2.0184
4.0067 -4.0474 -3.0793
-3.3759 -.8193 -3.8202
-4.5800 -.1709 -4.6131
-3.6115 3.0902 -5.2556
-3.7100 4.0840 -3.8886
2.8867 1.4386 -4.2151
4.0638 2.6215 -4.2526
2.3615 -4.4493 1.4573
2.7215 -2.8733 1.8612
2.2057 -.2147 2.3564
1.7463 -.2329 3.9005
3.7257 -5.2222 -4.7395
3.7753 -3.9425 -5.6148
4.6995 -2.4074 -1.5929
4.9959 -.9932 -2.1322
-3.9829 -3.2018 3.9320
-4.6345 -3.3871 2.4332
1.5482 -3.3035 4.7969
.3599 -3.5032 3.7960
1.0989 1.8109 3.0071
.6221 2.8214 4.0951
-1.0159 -3.7951 1.8758
-.5417 -5.3121 2.0707
-1.5334 -2.0499 -1.1914
-.3161 -2.8736 -1.7149
1.4561 .4856 .1831
.4231 .6630 -1.0047
-3.4878 -1.3011 .0322
-2.3958 -.2550 .4789
3.9915 2.3055 -.5737
3.3432 2.2101 -2.1223
*008-O-gpbe--bm.uspp VANDERBILT BINARY
LMAX=P
32
-4.2273 4.7694 1.2896
1.8911 3.7309 .1824
-2.6627 2.1691 3.6881
-2.4398 -2.2814 -4.8503
3.1003 -.5624 .6982
1.7078 -3.3004 -1.1622
-3.1294 -4.6547 -1.6825
-1.4391 1.9607 -3.8388
4.0215 2.4550 2.3137
4.8772 .0647 3.4458
.1438 .1346 -2.7021
-1.9325 1.4256 .9820
2.6318 -.9894 -3.8878
-3.1172 2.5013 -1.4936
-1.1560 -1.8513 2.5314
.4868 3.8107 -3.8207
4.1354 -4.0452 -2.0990
-4.2366 -.3320 -3.6654
-4.2232 3.5631 -4.5819
3.0670 2.4224 -4.1612
2.0373 -3.5138 1.5742
1.4018 -.2406 2.9857
3.2679 -4.3570 -4.8315
4.8138 -1.4740 -1.2050
-4.8116 -3.0132 3.3633
.5384 -3.4208 4.7951
.7478 2.7843 3.0293
-1.3109 -4.7419 1.8237
-1.2870 -2.6574 -1.9320
.5992 .9986 -.0668
-2.5128 -1.2389 .2823
4.0567 1.8381 -1.4912
&END
&DFT
NEWCODE
FUNCTIONAL PBE
&END
************************************************************************************************
#### The output seems to be OK, it ends as follows
---------------------------------------------------------------------------------------------------------------------
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
RHOV 18 103.06 105.80
NEWD 19 75.42 76.91
S_INVFFT 2432 27.17 27.96
FFT-G/S 7424 22.60 23.26
QINIT 1 20.22 20.69
RNLSM1 133 18.09 18.53
NLFORCE 18 16.54 16.92
ODIIS 18 13.43 13.81
S_FWFFT 1280 10.85 11.10
RHOOFR 18 10.76 10.99
VPSI 114 10.14 10.40
HNLMAT 18 8.05 8.29
EICALC 19 7.82 8.06
RNLSM2 3 3.37 3.49
VDBINIT 2 2.96 3.02
OVLAP 37 2.93 3.02
FWFFT 114 2.36 2.41
GCENER 19 2.02 2.12
INVFFT 95 1.93 1.96
ATRHO 1 1.68 1.71
ROTATE 18 1.61 1.66
RGSVAN 18 1.40 1.42
FNONLOC 96 1.06 1.08
----------------------------------------------------------------
TOTAL TIME 365.45 374.63
****************************************************************
CPU TIME : 0 HOURS 6 MINUTES 11.10 SECONDS
ELAPSED TIME : 0 HOURS 6 MINUTES 21.15 SECONDS
PROGRAM CPMD ENDED AT: Thu Oct 6 11:44:11 2005
--------------------------------------------------------------------------------------------------------------
#### and the MD...
***********************************************************************************************
&CPMD
MOLECULAR DYNAMICS
RESTART WAVEFUNCTION COORDINATES DENSITY LATEST ACCUMULATORS VELOCITIES
TEMPCONTROL IONS
300.0 50.
MAXSTEP
100
TRAJECTORY SAMPLE
5
TRAJECTORY XYZ
MOVIE
TASKGROUPS
1
TIMESTEP
5
EMASS
400.
RESTFILE
2
STORE
250
CONVERGENCE
5.D-5 1
TASKGROUPS
1
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
9.8652 1.0 1.0 0 0 0
CUTOFF
25.0
&END
&ATOMS
ISOTOPE
2.0
16.0
*001-H-gpbe--bm.uspp VANDERBILT BINARY
LMAX=S
64
-3.3053 4.9253 1.6462
-4.1572 5.0367 .3308
1.3023 2.9515 .4671
1.3089 4.0412 -.5595
-3.3246 1.4120 3.6912
-2.3056 1.9815 4.5961
-2.0153 -2.1506 -5.7379
-1.7446 -2.5453 -4.2040
3.5213 .3283 .5200
3.5479 -1.0061 -.1196
1.9785 -3.3683 -.2189
2.6026 -3.4973 -1.5429
-2.9083 -5.6270 -1.6287
-2.3040 -4.0368 -1.8099
-.7906 2.8124 -3.9443
-2.0663 2.3097 -3.1101
3.3302 2.6929 2.9588
4.6699 3.2498 2.0637
4.4492 .8866 3.0012
4.6789 -.7875 3.0252
-.4812 -.6333 -2.9947
-.3300 .9237 -3.1648
-.9719 1.1798 .9333
-1.9641 1.9451 1.8694
3.2151 -1.2830 -3.1774
1.7995 -.8313 -3.3422
-2.7785 2.0950 -.6601
-4.0498 2.1615 -1.5998
-1.7959 -1.5878 1.8086
-.2143 -1.4974 2.4894
.6173 4.7556 -4.1965
1.2992 3.3833 -3.5257
5.1090 -4.3752 -2.0184
4.0067 -4.0474 -3.0793
-3.3759 -.8193 -3.8202
-4.5800 -.1709 -4.6131
-3.6115 3.0902 -5.2556
-3.7100 4.0840 -3.8886
4.0638 2.6215 -4.2526
2.3615 -4.4493 1.4573
2.7215 -2.8733 1.8612
2.2057 -.2147 2.3564
1.7463 -.2329 3.9005
3.7257 -5.2222 -4.7395
3.7753 -3.9425 -5.6148
4.6995 -2.4074 -1.5929
4.9959 -.9932 -2.1322
-3.9829 -3.2018 3.9320
-4.6345 -3.3871 2.4332
1.5482 -3.3035 4.7969
.3599 -3.5032 3.7960
1.0989 1.8109 3.0071
.6221 2.8214 4.0951
-1.0159 -3.7951 1.8758
-.5417 -5.3121 2.0707
-1.5334 -2.0499 -1.1914
-.3161 -2.8736 -1.7149
1.4561 .4856 .1831
.4231 .6630 -1.0047
-3.4878 -1.3011 .0322
-2.3958 -.2550 .4789
3.9915 2.3055 -.5737
3.3432 2.2101 -2.1223
*008-O-gpbe--bm.uspp VANDERBILT BINARY
LMAX=P
32
-4.2273 4.7694 1.2896
1.8911 3.7309 .1824
-2.6627 2.1691 3.6881
-2.4398 -2.2814 -4.8503
3.1003 -.5624 .6982
1.7078 -3.3004 -1.1622
-3.1294 -4.6547 -1.6825
-1.4391 1.9607 -3.8388
4.0215 2.4550 2.3137
4.8772 .0647 3.4458
.1438 .1346 -2.7021
-1.9325 1.4256 .9820
2.6318 -.9894 -3.8878
-3.1172 2.5013 -1.4936
-1.1560 -1.8513 2.5314
.4868 3.8107 -3.8207
4.1354 -4.0452 -2.0990
-4.2366 -.3320 -3.6654
-4.2232 3.5631 -4.5819
3.0670 2.4224 -4.1612
2.0373 -3.5138 1.5742
1.4018 -.2406 2.9857
3.2679 -4.3570 -4.8315
4.8138 -1.4740 -1.2050
-4.8116 -3.0132 3.3633
.5384 -3.4208 4.7951
.7478 2.7843 3.0293
-1.3109 -4.7419 1.8237
-1.2870 -2.6574 -1.9320
.5992 .9986 -.0668
-2.5128 -1.2389 .2823
4.0567 1.8381 -1.4912
&END
&DFT
NEWCODE
FUNCTIONAL PBE
&END
**************************************************************************************************
####This is the "head" of the ENERGIES in our cluster:
***********************************************************************
2 38.68933282 300.000 301.2239397190 301.3593122386
340.0486450588 0.225299E+04 23.16
3254.12215691 300.000 55.2871540330 55.4225265525
309.5446834671 0.225325E+04 23.31
4421.18460560 300.000 -117.4876672846 -117.3522947651
303.8323108341 0.225336E+04 23.29
5493.63432617 300.000 -186.7204456221 -186.5850731026
307.0492530679 0.225341E+04 22.95
6526.19284427 300.000 -220.3315112213 -220.1961387018
305.9967055701 0.225343E+04 22.67
7534.66862225 300.000 -226.9065438037 -226.7711712842
307.8974509656 0.225345E+04 22.65
8529.26193237 300.000 -221.5039893084 -221.3686167889
307.8933155842 0.225346E+04 22.77
******************************************************************************************************
#### ...and the MD simulations seems to have finished correctly
according to the output...
__________________________________________________________________
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
NEWD 101 762.86 780.68
RHOV 101 625.93 641.46
S_INVFFT 12928 143.70 147.23
FFT-G/S 38784 118.03 121.02
RNLSM2 101 112.58 114.87
NLFORCE 101 94.79 96.84
RNLSM1 202 67.26 68.60
RHOOFR 101 60.42 61.77
ROTATE 607 57.24 58.49
S_FWFFT 6464 54.62 56.05
VPSI 101 51.30 52.58
HNLMAT 101 45.06 45.86
EICALC 101 40.72 41.47
OVLAP 304 21.21 21.68
QINIT 1 20.21 20.69
RNLFL 101 16.23 16.64
FWFFT 606 12.50 12.78
GCENER 101 10.33 10.54
INVFFT 505 10.23 10.50
----------------------------------------------------------------
TOTAL TIME 2325.22 2379.76
****************************************************************
CPU TIME : 0 HOURS 39 MINUTES 36.81 SECONDS
ELAPSED TIME : 0 HOURS 40 MINUTES 33.33 SECONDS
PROGRAM CPMD ENDED AT: Thu Oct 6 18:44:29 2005
=============================================================
Thanks very much
--
*************************************
Julen Larrucea
Kimika Fakultatea
Euskal Herriko Unibertsitatea
P.K.1072
20080 Donostia; Euskadi (Spain)
Voice : +34-943-015341
Fax : +34-943-015270
E-mail: scklacoj at ikasle.ehu.es
http://www.sc.ehu.es/chemistry/theory
**************************************
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