custom solvent cosmo

[alberto]

Hi, 

I'm trying to simulate an optimization with custom dielectric constant

I'm using last version of NWCHEM present in master branch of repository Git. 

I found this topic https://github.com/nwchemgit/nwchem/issues/776. 

In my input I'm using 

cosmo
dielec 1.5053
solvent unkn
end
driver
maxiter 600
end
dft
mult 1
xc b3lyp
disp vdw 4
maxiter 600
convergence energy 1d-7
convergence damp 33  lshift .3
grid fine
end
task dft optimize

In my output I receive this error

4:4:solv_data failure:: -1
(rank:4 hostname:moma pid:250228):ARMCI DASSERT fail. ../../ga-5.8.2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ------------------------------------------------------------------------
 solv_data failure                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    34: task dft optimize

How could I fix it?

best regards 

Alberto 

[Edoardo Aprà]

Please remove the line

solvent unkn

since it is no longer a valid work-around

[alberto]

Hi, 

thanks for your reply. 

In output I saw information 'of water' as solvent

 in cosmo_initialize ...
 calling solv_data
  SSSSSSSSSSSSSSS
  SSSSSSSSSSSSSSS
  icds                     1
 h2o     water
  SSSSSSSSSSSSSSS
  icds                     1
 h2o     water
  SSSSSSSSSSSSSSS
  icds                     1
 h2o     water
  SSSSSSSSSSSSSSS
  icds                     1
 h2o     water
  icds                     1
 h2o     water

 solvent parameters
 solvname_short: h2o
 solvname_long:  water
 dielec:       78.4000

 dielecinf:     1.7769

It's correct?

Regards

Alberto

 

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[Edoardo Aprà]

Could you post the complete input and output files?

[alberto]

Hi, 

I attach my input/output file

Regards, 

A

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[Edoardo Aprà]

This now works with the latest master branch.

By the way, you have misspelled the print line, you should change

print hight

to

print high

[alberto]

Hi, 

I downloaded the last version here

https://github.com/nwchemgit/nwchem

It's correct?

Regards

A.

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[Edoardo Aprà]

How did you download the master branch?

These are the instructions from

https://github.com/nwchemgit/nwchem/blob/master/README.md

git clone https://github.com/nwchemgit/nwchem.git

[alberto]

Hi,

I cloned git master branch with sourcetree.

Now code works fine.

Thanks for your support.

Regards 

A.

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