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

[Dobromir A Kalchevski]

Hello,

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

Regards,
Dobromir

-- 
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>