[CP2K-user] [CP2K:18330] Is NPT_I possible with DFTB

Dobromir A Kalchevski dobromirak at gmail.com
Sat Jan 14 23:51:55 UTC 2023


I successfully run NPT_I with PBE, but when I try the same with working 
example DFTB inputs (from NVE calcs) the calculation slows down very 
quickly to using only 1 core and even dies a while later with the error.

 *   ___                                                                   
 *  /   \                                                                   
 * [ABORT]                                                                 
 *  \___/                     Index to radix array not found.               
 *    |                                                                     
 *  O/|                                                                     
 * /| |                                                                     
 * / \                                                     
 pw/fft_tools.F:270 *

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

            7 pw_grid_setup
            6 pw_env_rebuild
            5 qs_env_rebuild_pw_env
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K

Well, sometimes it dies with this error and sometimes it doesn't, but it 
gets really slow and 1 core always, all the time.

I tried input from the 2015 tutorial on the web site. I tried with working 
GGA input from a friend ... I changed various settings hoping to find a 
solution but nothing changes.

Is it even possible to run DFTB with NPT_I ?

I use optimized geometry and cell dimensions from a CELL_OPT run, and once 
again GGA NPT_I runs just fine ...

Here are two example input files which don't work


You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f41a8bbd-b9a2-4dcf-865e-642393935e99n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230114/bd6413dc/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: another.input
Type: application/octet-stream
Size: 3057 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230114/bd6413dc/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input
Type: application/octet-stream
Size: 2919 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230114/bd6413dc/attachment-0001.obj>

More information about the CP2K-user mailing list