MD Problem

[SeokYun]

Hello all,


I was trying to run my molecular dynamics calculation, but I obtained this 
error that I'm not so sure how to fix.


*** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***

 ******************************************************************


 *** GEOMETRY wrong or EMAX_SPLINE too small! ***


 *** Program stopped at line number 619 of MODULE fist_neighbor_lists ***


 ===== Routine Calling Stack ===== 


            6 build_neighbor_lists

            5 build_fist_neighbor_lists

            4 list_control

            3 fist_force_control

            2 qs_mol_dyn_low

            1 CP2K


Referring to the old posts, I try to fix the error, but I wasn't able to do 
so. 

I looked over the geometry of my molecules multiple times and I don't see 
anything wrong with it. I also tried to increase EMAX_SPLINE as instructed, 
but it did not work. It produced exactly the same error.


The size of the supercell should also be correct because I calculated and 
made sure that the dimensions are correct.


Could this be a problem with the compiler or is there anything wrong with 
the files?


I attached all my files. It's all in .txt file as it did not allow me to 
attach files other than .txt.


Thank you very much.


SeokYun
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130122/9c656847/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Project 2.zip
Type: application/zip
Size: 703742 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130122/9c656847/attachment.zip>