COSMO directive failing in NWChem Revision 29289

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Just Got Here
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Hi NWChemists,

This is my first post on the forum, so apologies if this is the wrong section to post in or I miss out important info - I'll do my best.

I am attempting to use the COSMO directive in order to include an implicit acetonitrile solvent when performing a DFT calculation on a dye molecule. See the input file below:

echo

start K19

title "K19 (monoprotonated) in acetntrl implicit COSMO solvent. B3LYP/6-31G*"

scratch_dir /tmp

charge -1

geometry noautosym noautoz units au

   Ru     -0.766047   1.092791  -3.948112
   C       3.191775   2.729701  -7.535758
   C       1.303470  -0.993575  -8.958434
   C       4.695342   2.842073  -9.694918
   C       3.232762   4.622928  -5.502175
   C       2.755005  -0.964720 -11.149948
   H      -0.097944  -2.437783  -8.575408
   H       6.041328   4.347613 -10.056043
   C       4.852504   6.711074  -5.480247
   H       2.563384  -2.411548 -12.589761
   C       1.501251   5.901364  -1.637723
   C       4.782180   8.416150  -3.474487
   H       6.166341   7.028087  -7.017078
   C       3.059652   7.998430  -1.504584
   H       0.118970   5.509484  -0.178468
   H       2.929370   9.284826   0.081971
   C      -2.025296  -0.012896   1.358559
   C      -5.025614   2.707023  -0.378837
   C      -3.389021  -0.110723   3.613395
   C       0.356948  -1.384249   0.902480
   C      -6.452409   2.676831   1.809072
   H      -5.600219   3.759755  -2.039055
   C      -5.654194   1.235731   3.903339
   H      -2.715211  -1.265583   5.167214
   C       1.551213  -2.883269   2.711154
   H      -8.192094   3.757825   1.854153
   C       3.538899  -2.298798  -1.991597
   C       3.815370  -4.153825   2.177749
   H       0.713183  -3.090878   4.570389
   C       4.799444  -3.812970  -0.276409
   H       4.245696  -2.034690  -3.895652
   H       6.530335  -4.735018  -0.869875
   N       1.568865   4.235516  -3.563870
   N       1.519703   0.801106  -7.172370
   N      -2.844950   1.408507  -0.620709
   N       1.362188  -1.082930  -1.453739
   C      -4.558467   4.890165  -6.888563
   C      -3.660667  -4.212143  -4.895535
   S      -4.813895  -7.068742  -5.183549
   S      -6.477469   7.031798  -8.033062
   N      -3.196317   3.350429  -6.015311
   N      -2.817939  -2.152052  -4.702790
   C       6.543573  10.604145  -3.509224
   O       8.103992  11.017279  -5.137526
   O       6.248122  12.151410  -1.477338
   H       7.479534  13.501316  -1.711860 
   C       6.148523   1.099020 -13.982973
   O       7.587160   2.978154 -14.069102
   O       5.798093  -0.693899 -15.481110
   C       4.494079   0.977265 -11.551503
   C       4.986255  -5.709360   4.130707
   H       3.955432  -5.763629   5.910758
   C       7.156157  -7.037142   3.908996
   H       8.165551  -6.970753   2.117048
   C       8.365684  -8.610803   5.827401
   C      10.631007  -9.856884   5.227303
   C       7.394723  -8.971853   8.288381
   C      11.893903 -11.390925   6.958811
   H      11.428984  -9.622685   3.348088
   C       8.625177 -10.485704  10.030013
   H       5.646533  -8.053045   8.845647
   C      10.890818 -11.712771   9.383272
   H      13.635028 -12.314046   6.400271
   H       7.872875 -10.759774  11.918890
   O      11.948062 -13.157088  11.237904
   C      14.225402 -14.461035  10.687625
   H      14.719166 -15.486530  12.408053
   H      13.974035 -15.811505   9.132701
   H      15.759518 -13.148850  10.207660
   C      -7.033338   1.067759   6.286268
   H      -6.153826  -0.137974   7.702539
   C      -9.233126   2.239071   6.836399
   H     -10.094869   3.430820   5.397392
   C     -10.661534   2.104382   9.193509
   C     -12.930770   3.463882   9.401064
   C      -9.901778   0.670705  11.313156
   C     -14.396807   3.423836  11.590708
   H     -13.571959   4.582316   7.800632
   C     -11.333343   0.610955  13.500335
   H      -8.164116  -0.418398  11.243795
   C     -13.599028   1.988059  13.661873
   H     -16.136778   4.502624  11.654999
   H     -10.746154  -0.495789  15.124755
   O     -14.865730   1.796220  15.898343
   C     -17.179519   3.124819  16.159866
   H     -18.582707   2.492632  14.768345
   H     -17.863420   2.701086  18.059191
   H     -16.908128   5.173203  15.969537

end

basis
  *  library  6-31g* except Ru
  Ru  library  lanl2dz_ecp
end

ecp
  Ru  library  lanl2dz_ecp
end

dft
  noio
  direct
  xc b3lyp
  maxiter 100
  vectors output dyeMOs.movecs
end

cosmo
  dielec 35.88
end

task dft energy



When I run this input on NWChem Revision 27746 (Version 6.6), it works without any problems. This was on a computer cluster than I can no longer use.

However, when attempting to run this on the cluster I'm on currently, using NWChem Revision 29289 (development version), the following error is thrown:


------------------------------------------------------------------------
 cosmo_input is not in this build of NWChem                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
   122: cosmo
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 A feature requested has not yet been implemented

 ------------------------------------------------------------------------
 For more information see the NWChem manual at
 http://www.nwchem-sw.org/index.php/NWChem_Documentation



I wanted to check if this is genuinely the case in this particular revision (29289), and if it was intentional that the COSMO functionality is not available or if this is a bug of some kind.

If need be, I can look into installing previous or subsequent versions/revisions, but I just wanted to check if that's necessary or not.

Thanks very much in advance for any help!

Forum Vet
Threads 9
Posts 1575
A few comments

- Development versions are not intended for general use, since they have not been tested.

- The version you are trying to use in not very recent. Please visit the NWChem Github page to download the most recent 6.8 release
https://github.com/nwchemgit/nwchem/releases/tag/v6.8-release

- Your cosmo failure is likely due to the setting used for the NWCHEM_MODULES env. variable.
https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#setting-up-the-proper-environmen...

Forum Regular
Threads 54
Posts 248
After 41 steps of the gas phase and 22 steps of the solvation one iterations, NWCHEM6.8 installed under Ubuntu 17.10.2 using six threads when symmetry c1 had been arbitrarily added into the original input provided here gave the following, identical with those obtained by NWCHEM6.8 precompiled on MAC without the addition of symmetry c1

I wonder whether the multipole analysis of the density is for the gas phase or for
the solvation phase, and put the log file on github.
The other question is when the dielectric constant is 33.58, it is still called water,
although the results might not be affected.
Edited On 4:51:21 AM PDT - Wed, May 16th 2018 by Xiongyan21

Forum Regular
Threads 54
Posts 248
When "noio" and "direct" are removed from the input, the calculation is much faster.
I have put the log file on github, but I have dicarded all the log and related files on the computer.
Edited On 5:43:18 AM PST - Wed, Jan 16th 2019 by Xiongyan21


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