nwchem error

[BioPyth]

Hi, today I did my first attempt to run DP4-AI with one of the molecules mentioned in the paper (IP1). This where the settings in the GUI: X Generate Diastereomers X Solvent: choloroform X Molecular Mechanics: MacroModel X DFT Calculations: NWChem X NMR Assignment X DP4 Statistics

Until the DFT Calculations everything works well but when NWChem is running its first job the whole process stops. This is the error message in the terminal: 0:cosmo_input: solvent:Received an Error in Communication Traceback (most recent call last): File "PyDP4_GUI.py", line 2130, in runPyDP4 self.NMRData, self.Isomers, self.settings, self.DP4Data = PyDP4.main(ui.table_widget.Tab1.settings) File "/home/DP4-AI/PyDP4.py", line 291, in main Isomers = DFT.RunNMRCalcs(Isomers, settings) File "/home/DP4-AI/NWChem.py", line 154, in RunNMRCalcs Completed = RunCalcs(NWJobs, settings) File "/home/DP4-AI/NWChem.py", line 281, in RunCalcs 'nwo', shell=True) File "/home/anaconda3/lib/python3.7/subprocess.py", line 411, in check_output **kwargs).stdout File "/home/anaconda3/lib/python3.7/subprocess.py", line 512, in run output=stdout, stderr=stderr) subprocess.CalledProcessError: Command 'nwchem IP1_1nwinp001.nw > IP1_1nwinp001.nwo' returned non-zero exit status 143. Abgebrochen (Speicherabzug geschrieben)

Input File nwchem IP1_1nwinp001.nw:

memory stack 1500 mb heap 1500 mb global 3000 mb

echo

start molecule

title "IP1_1nwinp001"
echo

start

charge 0

geometry units angstroms print xyz autosym
  C 2.752491 0.827133 2.711387
  C 3.647973 0.115704 1.679197
  C 5.061514 -0.157166 2.267454
  C 4.867011 -0.980657 3.543630
  C 3.988719 -0.295201 4.542582
  H 3.012294 1.891831 2.756528
  H 3.192389 -0.858682 1.462920
  H 5.829005 -1.207807 4.016197
  H 4.393468 -1.946588 3.337151
  O 2.892261 0.324626 4.061502
  O 4.182986 -0.390566 5.749963
  C 1.258152 0.726506 2.350990
  C 0.367164 1.491722 3.323363
  C 3.681667 0.876028 0.343969
  O 5.889824 -0.788355 1.265079
  Si 6.008200 -2.402636 0.849269
  C 6.923509 -3.392763 2.157840
  C 7.009348 -2.538200 -0.750923
  C 4.344067 -3.205553 0.526214
  H 7.114225 -3.585380 -1.048937
  H 6.509855 -1.994301 -1.557858
  H 8.007702 -2.113722 -0.611204
  H 3.738698 -3.247977 1.435561
  H 4.478585 -4.229763 0.165140
  H 3.787824 -2.649118 -0.233917
  H 7.870199 -2.907433 2.412849
  H 7.143384 -4.399584 1.790078
  H 6.330068 -3.491013 3.070540
  H 4.371870 0.413699 -0.367985
  H 3.983541 1.919081 0.481370
  H 2.696770 0.878015 -0.132765
  H 0.948138 -0.325552 2.361837
  H 1.075960 1.114254 1.344092
  H -0.678258 1.427121 3.004991
  H 0.645896 2.549622 3.359155
  H 0.432966 1.082320 4.336073
  C 5.808685 1.184836 2.589038
  C 7.162003 1.000162 3.230150
  C 7.478599 1.425388 4.459696
  H 5.986473 1.735288 1.656424
  H 5.197565 1.835720 3.223433
  H 7.918450 0.494028 2.632488
  H 8.473925 1.263984 4.863152
  H 6.760480 1.933814 5.096445
end

basis
  * library 6-311g*
end

cosmo
  do_cosmo_smd true
  solvent chloroform
end

dft
  xc mpw91 0.75 HFexch 0.25 perdew91
  mult 1
end

task dft energy

property
  shielding
end
task dft property

Error message at the end of the output file IP1_1nwinp001.nwo:

Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                          6-311g*                   on all atoms 

 ------------------------------------------------------------------------
 cosmo_input: solvent                 911
 ------------------------------------------------------------------------
 input error at line   66: inp_a: string is too large for argument
   solvent chloroform
 ------------------------------------------------------------------------
  current input line : 
    66:   solvent chloroform
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------
 For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki

 For further details see manual section:                                                                                                                                                                                                                                                                
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 911.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

Is there a way to fix this error? (I installed a precompiled version of nwchem from the official github account.)

Thanks in advance!!!

[KristapsE]

This is most likely because NWChem expects different solvent keywords than Gaussian. So Gaussian accepts 'chloroform' fine, but NWChem only accepts 'chcl3'. I'll look into it today, should be easy enough to fix by changing a few lines in DP4-AI.

[KristapsE]

Ok, I was able to replicate the issue on my end, and I have just pushed some changes that seem to resolve the issue for me. Please download the latest version, test it and let me know if it helps you too. If so - feel free to close this issue.

[BioPyth]

Hi, thanks a lot for the quick response. Yes, now the IP1_1nwinp001.nw contains chcl3 instead of chloroform! Thanks for fixing the problem!