[CPMD-list] Problems defining ending times etc.

[Axel Kohlmeyer]

On Thu, 8 Jan 2004, Michael Hawlitzky wrote:

MH> Dear  CPMD-users,
MH> 
MH> When using CPMD on my Input file which I have quoted after this text, I 
MH> encounter the problem that the program seems to ignore the definition of 
MH> the frequency of writing out data, and esp. the ending time of the 
MH> simulation.
MH> 
MH> I thought that the options MAXSTEP and STORE define the ending time and 
MH> the write out frequency of the restart files, resp. But in fact after 
MH> 500 steps the simulation is still running and no other files have been 
MH> created than GEOMETRY, GSHELL and GEOMETRY.xyz (which are created at the 
MH> beginning of the run).
MH> 
MH> Could anybody help me with this problem? Thanks in advance,
MH> Michael Hawlitzky


hello michael,

most likely your job is still optimizing the wavefunction
to the default convergence.

since you propably want to equilibrate your system first
anyway, you should be able to start with a less tightly
converged wavefunction (cf. keyword CONVERGENCE).

MAXSTEP applies only to the MD part of the run.

if you want to limit the number of steps for the 
wavefunction optimization (not recommended), you 
need to run the wavefunction optimization separately
and the restart from that wavefunction.

hope this helps,
	axel.


MH> 
MH> 
MH> #  RESTART LATEST WAVEFUNCTIONS COORDINATES ACCUMULATORS VELOCITIES
MH> #
MH> #  KLEINMAN_BYLANDER
MH> #
MH> &CPMD
MH>   MOLECULAR DYNAMICS
MH>   INITIALIZE WAVEFUNCTIONS ATOMS
MH>   CENTER MOLECULE OFF
MH>   KOHN-SHAM ENERGIES OFF
MH>   QUENCH BO
MH>   TIMESTEP
MH>    3
MH>   TEMPERATURE
MH>    3100
MH>   TEMPCONTROL IONS
MH>    3100 80
MH>   TEMPCONTROL  ELECTRONS
MH>    0.01 1.0
MH>   MAXSTEP
MH>    200
MH>   EMASS
MH>    1100.0
MH>   DUAL
MH>    4
MH>   STORE
MH>    50
MH>   RESTFILE
MH>    2
MH>   TRAJECTORY SAMPLE
MH>    1
MH>   MOVIE
MH>    10
MH> &END
MH> 
MH> &SYSTEM
MH>  ANGSTROM  # Units for atomic positions and Cell size
MH>  SYMMETRY  # cubic periodic boundary conditions
MH>   8
MH>  CELL # a  a/b a/c   cosa cosb cosc
MH>   10.389  1  1  0  0  0
MH>  CUTOFF
MH>   75.0
MH> &END
MH> 
MH> &ATOMS
MH> *Ge-MT-BLYP-NLCC.psp  KLEINMAN_BYLANDER
MH> LMAX=P
MH> 20
MH> 10.2309619935557  2.24013752991853  2.74117454605157
MH> 8.98411281032944  3.76746539137866  0.0249278516517743
MH> 4.69132391436502  3.92551006385695  3.40769310713321
MH> 0.98600004312607  6.22586636012791  0.122561630985260
MH> 5.71836599354328  4.50171068132673  0.181880051847781
MH> 2.76684245171828  3.55440545586684  9.55707549059228
MH> 6.79416881151116  0.91150772099614  6.39430625276517
MH> 1.79565526437242  8.90963975522430  9.39151776342931
MH> 5.71710643176909  9.39468787457578  1.23240428408590
MH> 10.0274203091042  10.3879200521586  6.97316675031386
MH> 3.48107085409666  7.13778141736257  2.68083321334490
MH> 7.65099845217365  0.077321781464234  3.45388437325599
MH> 3.00567181264869  1.52232920810289  2.12863821189479
MH> 5.11569851955175  9.04661098030339  8.42587528129445
MH> 0.49325080634279  3.00005129040692  7.71357940059035
MH> 9.91463678345913  5.13925680870307  5.22482554035052
MH> 5.26531025611805  6.18828116739993  8.02123356861802
MH> 9.91760920789132  8.09812908044320  4.31036961267772
MH> 6.93682006244632  4.03641736939281  5.99263530404511
MH> 1.71103930737935  9.82974494204533  2.44393870390330
MH> 
MH> 
MH> *O_MT_GIA_BLYP  KLEINMAN_BYLANDER
MH> LMAX=P
MH> 40
MH> 2.38290699175273  2.71359719243478  0.801070560142205
MH> 3.74381320745770  5.58992428590523  3.39210378361544
MH> 10.3483125563688  1.62700771830701  6.24484703160610
MH> 6.69346235410913  0.87308114561032  4.67278483190428
MH> 8.16666271591485  8.78654504251254  4.07887571335522
MH> 6.08112280511783  7.73739868170545  7.68286207590923
MH> 6.07510866946267  4.84865358314640  7.30471213055613
MH> 3.30172580956213  8.68985131045680  8.65657895545190
MH> 1.99083984328141  2.65255292852893  8.28780843260222
MH> 9.77259274007937  2.52969122079708  1.03758551663091
MH> 10.2114970907838  3.60352185423919  3.82193545883199
MH> 6.96451632418329  10.2640782491384  1.87947048684094
MH> 7.30425024578138  3.91087170466234  10.1911562696341
MH> 0.58476936478056  7.60800912910842  9.57089316143564
MH> 10.1991134169248  8.62239901383592  6.16945898511749
MH> 5.93852978852207  9.25498793078470  9.87801397391021
MH> 5.64747830178208  3.99791731508147  4.73199900114780
MH> 10.2109010649065  6.43174455197998  4.10551461533019
MH> 1.95723403635711  9.63819089838433  0.720219330207004
MH> 9.07276386654675  1.05514421628378  3.19719009399737
MH> 0.38989158931704  4.33786623158558  6.50734333025446
MH> 3.66188936275834  2.42282496038092  3.48593546798630
MH> 0.61389299779294  10.0241286443495  8.53645704144670
MH> 1.43773944467393  1.12004374035687  2.94252735212135
MH> 5.16029719850783  5.82603611635875  9.69293016745478
MH> 8.20063287375033  5.04735156457443  5.42179560341680
MH> 0.34614487107698  8.81161907952966  2.89762535173258
MH> 3.63540010679722  6.20402884189327  7.19465443941048
MH> 4.23107046504472  0.45492905634027  1.54601975479307
MH> 5.69050130468192  0.0890332408345004  7.43148380164392
MH> 9.75799325883711  5.21169755103834  0.552751843499343
MH> 9.53590082875610  3.51733372539703  8.69321991867171
MH> 2.49023340261693  6.63781140121635  1.20543815399678
MH> 5.63462771162479  3.80968726495336  1.94262498698917
MH> 2.88047865604240  8.80487375340869  3.29670567265320
MH> 4.53909720174818  3.21454021444742  9.74967405125233
MH> 7.46202140614635  2.43008793729656  6.80173065747694
MH> 1.82486946296683  4.90095498725833  9.72904444576411
MH> 8.29432261565364  10.3860256764164  7.39530476836511
MH> 4.85246592634677  8.07326710091869  1.97974335632211
MH> 
MH> ISOTOPE
MH>  72.61
MH>  15.9994
MH> &END
MH> 
MH> &DFT
MH>   FUNCTIONAL BLYP
MH> &END
MH> 
MH> 
MH> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================