Running CDFT Tutorial Calculation on Cluster

Brian Day 22b... at
Tue Jul 24 18:33:30 UTC 2018

Hi Nico, 

Two follow up questions:

1. When I went to run the fragment based CDFT calculations, I got the 
following error

 Reading the cube file:


 Reading the cube file:



 *   ___                                                                   

 *  /   \                                                                  

 * [ABORT]                                                                 

 *  \___/        The number of electrons in the reference and interacting  

 *    |       configurations does not match. Check your fragment cube 
files.   *

 *  O/|                                                                    

 * /| |                                                                    

 * / \                                                   qs_cdft_methods.F:958 


Visually inspecting the files, there didn't seem to be any issue with 
either (I've attached each of them). But it may be related to the second 
issue I ran into.

2. When I tried to run each of the fragment for the charge transfer energy, 
the calculation portion ran fine, but I got a SIGSEGV (forrtl: severe 
(174): SIGSEGV, segmentation fault occurred) error when it tried to write 
the electron density cube files. It would simply output a blank file, and 
then break. I was able to fix this by passing in the blank file of the 
appropriate name (giving me the files above), but it seemed like an odd 
error. I'm not sure if this has something to do with the way CP2K  6.1 is 
complied on our cluster, or if it is an artifact of the way the code was 
written. I have a ticket regarding this issue open with the computing 
center here, and can update if they let me know anything useful. 

I also can recreate the error and send the full output file if that would 
be of any benefit to you.

Thanks and Regards,
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