TDDFT QMD with initial coordinates and velocities from different software

Clicked A Few Times

9:48:35 PM PST - Tue, Feb 27th 2018

Hello!

I would like to do a tddft qmd simulation using initial conditions (coordinates and velocities) from an NVE trajectory from another program. So far, I put the coordinates and velocities into a *.qmdrst file and ran the job with the following input file:

restart azob_nve

constraints
  fix atom 23
end

basis
  * library 6-31G*
end

dft
 xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
 cam 0.33 cam_alpha 0.19 cam_beta 0.46
end

tddft
 nroots 5
 notriplet
 target 1
 civecs
 grad
  root 1
 end
end

qmd
 nstep_nucl  100000
 thermostat  none
 rand_seed   12345
 print_xyz    100
end
task tddft qmd

However, I don't have a *.db file so I get the error

rtdb_seq_open: ./azob_nve.db does not exist, cannot open old

.

Is there a way I can do this without the db file or can I create a db file?

Thank you!
-Sarah

Forum Regular

10:14:22 AM PST - Wed, Feb 28th 2018
If you are using version 6.6, you do not need the restart directive for the QMD code to read the restart file. Change the first line to start from restart. You will need to add the geometry to the input to make sure the code doesn't complain about not finding a geometry. If you are using version 6.8, just add the coordinates and velocities to the input file and start fresh.

Clicked A Few Times

3:17:02 PM PST - Wed, Feb 28th 2018
Okay thank you!

Clicked A Few Times

3:46:50 PM PST - Wed, Feb 28th 2018

I am using version 6.6, but I figured that since the qmdrst file only has the coordinates and velocities, that it would be okay if I just put those in the input file. My new input file looks like this:

start azob_esmd

geometry
  N  15.92501823        13.43387019     20.00614147     -0.109288227    -0.451335499    0.024985776
  N  14.75505565        13.29228069     20.32166345     0.280488139     0.450921168     0.049675745
  C  16.48015184        14.69507327     19.51982881     0.188158149     0.086842127     0.267567933
  C  13.80516209        14.3825754      20.29730827     -0.454535893    -0.344033868    0.025466382
  C  17.60205128        15.30433068     20.05990035     -0.223313469    -0.416591579    0.169084395
  C  12.59547189        14.40169671     19.61766624     0.154090702     -0.263714035    0.143957238
  C  15.87427902        15.23800772     18.3904978      -0.412545471    0.006176066     -0.121755198
  C  14.19517041        15.42463513     21.14597963     0.087172634     -0.224195796    0.368719778
  C  18.11884147        16.39573307     19.4570311      -0.123974085    0.202708281     -0.067258518
  C  11.7562273 15.4981748      19.7847286      -0.294855582    -0.396411881    0.113221782
  C  16.36406488        16.42582394     17.8377081      -0.25780128     -0.375597597    -0.205901998
  C  13.39509142        16.55793554     21.25317777     0.179003477     0.08656511      -0.645800077
  C  17.52845194        17.0388514      18.3722372      0.004416124     -0.141153687    0.075358578
  C  12.15767546        16.55734849     20.62146379     0.042939693     -0.01305569     0.062056569
  H  18.07705089        14.78519916     20.91325116     -0.540364183    -0.469504597    1.267745538
  H  12.26569342        13.57921863     19.0498687      -0.456943017    1.167445352     0.072623684
  H  15.05868688        14.76230553     17.8334167      -0.350231559    -0.88800325     0.719524788
  H  15.20227659        15.34071463     21.64799125     -0.910257678    -0.158783268    0.155333412
  H  18.98899087        16.79740987     19.96051385     -0.067436394    0.390945101     0.012768121
  H  10.85195056        15.51273988     19.24448307     -0.079521164    1.110294776     0.115523
  H  15.96799423        16.74278724     16.82317034     -0.774844984    -0.881194435    0.804023873
  H  13.83016388        17.40954932     21.81724841     -0.498541088    -1.302150935    0.487317301
  H  18 18      18      0       0       0
  C  11.39356065        17.77025096     20.72300281     0.005559524     0.157559526     0.001961314
  O  11.90371056        18.86278354     20.94606928     -0.074348368    0.279309569     -0.136919177
  O  10.04040693        17.70895183     20.39823584     0.181123528     -0.062157707    -0.045611363
  H  9.6655387  18.62494094     20.55098416     1.123939463     0.426269356     -0.036034256
end

constraints
  fix atom 23
end

basis
  * library 6-31G*
end

dft
 xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
 cam 0.33 cam_alpha 0.19 cam_beta 0.46
end

tddft
 nroots 5
 notriplet
 target 1
 civecs
 grad
  root 1
 end
end

qmd
 nstep_nucl  100000
 thermostat  none
 rand_seed   12345
 print_xyz    100
end
task tddft qmd

But now I am getting the error

0:Please use the direct option:Received an Error in Communication

The last thing printed before the error was

      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08

Any help?

Thank you!

Forum Vet

6:50:44 PM PST - Wed, Feb 28th 2018
Add the direct keyword in the dft input section dft xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 cam 0.33 cam_alpha 0.19 cam_beta 0.46 direct end https://github.com/nwchemgit/nwchem/wiki/Density-Functional-Theory-for-Molecules#direct-se...

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