ngai errors in gradient calculation


Just Got Here
I have met a problem when trying to calculate the transient spectra of H2, which is basically repeat the result of https://doi.org/10.1021/acs.jctc.5b00473. The input file is:
title "H2"                                                                                                                                                                           
start h2                                                                                                                                                                             
                                                                                                                                                                                     
echo                                                                                                                                                                                 
scratch_dir ./scratch                                                                                                                                                                
permanent_dir ./perm                                                                                                                                                                 
                                                                                                                                                                                                                                                                                                                                                                      
geometry "system" units angstroms noautoz noautosym nocenter                                                                                                                         
  H     0.00000000      0.00000000      0.00000000                                                                                                                                   
  H     0.7299595       0.00000000      0.00000000                                                                                                                                   
end                                                                                                                                                                                  
                                                                                                                                                                                     
                                                                                                                                                                                     
set geometry system                                                                                                                                                                  
                                                                                                                                                                                     
basis spherical print                                                                                                                                                                
  * library 6-31G                                                                                                                                                                    
end                                                                                                                                                                                  
                                                                                                                                                                                     
dft                                                                                                                                                                                  
  xc hfexch                                                                                                                                                                          
end         

tddft                                                                                                                                                                                
  nroots 5                                                                                                                                                                           
  notriplet                                                                                                                                                                          
  civecs                                                                                                                                                                             
  grad                                                                                                                                                                               
    root 1                                                                                                                                                                           
    print debug                                                                                                                                                                      
  end                                                                                                                                                                                
end                                                                                                                                                                                  
task tddft gradient                                                                                                                                                                  
                                                                                                                                                                                     
unset rt_tddft:*                                                                                                                                                                     
rt_tddft                                                                                                                                                                             
  tmax 1000.0                                                                                                                                                                        
  dt 0.1                                                                                                                                                                             
  load density h2.dmat                                                                                                                                                               
  tag "ref"                                                                                                                                                                          
  print dipole                                                                                                                                                                       
 end                                                                                                                                                                                 
task dft rt_tddft                                                                                                                                                                    
                                                                                                                                                                                     
unset rt_tddft:*                                                                                                                                                                     
rt_tddft                                                                                                                                                                             
  tmax 1000.0                                                                                                                                                                        
  dt 0.1                                                                                                                                                                             
  load density h2.dmat                                                                                                                                                               
  tag "kick_x"                                                                                                                                                                       
  print dipole                                                                                                                                                                       
  field "kick"                                                                                                                                                                       
    type delta                                                                                                                                                                       
    polarization x                                                                                                                                                                   
    max 0.0001                                                                                                                                                                       
  end                                                                                                                                                                                
  excite "system" with "kick"                                                                                                                                                        
 end                                                                                                                                                                                 
task dft rt_tddft

But the calculation stopped at the TDDFT GRADIENT block, with error of:
[0] Received an Error in Communication: (-999) 0:nga_matmul_patch:  g_b indices out of range :
TDDFT Energy Check(  1) =       0.55611168249130
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -999.

Does this problem come from my input file or the code? I'm using nwchem 6.8 and will appreciate any suggestions.

Forum Vet
Mqiyang
Please post your NWChem questions to the Google Group, since this website will be shutdown very soon.
Here is the link for the new forum
https://groups.google.com/forum/#!forum/nwchem-forum

Just Got Here
Quote:Edoapra Jun 29th 12:00 pm
Mqiyang
Please post your NWChem questions to the Google Group, since this website will be shutdown very soon.
Here is the link for the new forum
https://groups.google.com/forum/#!forum/nwchem-forum

Thank you for your help. But it seems that I cannot access this group with error code "#418". Any suggestions?

Forum Vet
Thanks for reporting this.
It should be fixed now.
Please try again.


Forum >> NWChem's corner >> Running NWChem