search

nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
Other
501 stars 160 forks source link

Example of single point energy calculation failed #1019

Closed kluophysics closed 2 days ago

kluophysics commented 1 week ago

I have done a fresh installation of version 7.2.2. Strangely, the simple example here in Sample input files did not run.

The input file is 

 start h2o 
 title "Water in 6-31g basis set" 

 geometry units au  
   O      0.00000000    0.00000000    0.00000000  
   H      0.00000000    1.43042809   -1.10715266  
   H      0.00000000   -1.43042809   -1.10715266 
 end  
 basis  
   H library 6-31g  
   O library 6-31g  
 end
 task scf

It shows error:

 ------------------------------------------------------------------------
 input_parse: unknown directive  start h2o                                                                                                                                                                                                                                                                      0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
     1:  start h2o
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------
 For more information see the NWChem manual at https://nwchemgit.github.io

However using say another input file

start water

geometry units au
  O   0.000000   0.000000   0.000000
  H   1.425857   1.103515   0.000000
  H  -1.425857   1.103515   0.000000
end

basis
  * library 6-31G
end

task scf

it runs fine! What is the problem? I'd appreciate your help!

jeffhammond commented 1 week ago

Seems like some weird character encoding issue.

edoapra commented 1 week ago

@kluophysics Could you provide more detail about the computer where you are trying to run NWChem (e.g. Operating system)? Is it by nay chance using linux and you got the input file from a Windows computer? dos2unix might fix your issue.

kluophysics commented 1 week ago

@kluophysics Could you provide more detail about the computer where you are trying to run NWChem (e.g. Operating system)? Is it by nay chance using linux and you got the input file from a Windows computer? dos2unix might fix your issue.

I'm running nwchem on Debian 12, with gcc and gfortran compilers.

edoapra commented 1 week ago

How was NWChem installed? What command do you use to start NWChem? Could you try the following commands and see if they work

wget https://raw.githubusercontent.com/nwchemgit/nwchem/refs/heads/master/QA/tests/h2o_opt/h2o_opt.nw
nwchem h2o_opt.nw
edoapra commented 2 days ago

Closing issue for lack of feedback provided