massive QMMM output file and system setup

Rolf David rolf.d... at gmail.com
Mon Aug 1 07:53:03 UTC 2016


Hi, 

for the first question, it is the print level which is Medium by default.

For runs with many steps, add the following into &GLOBAL

PRINT_LEVEL LOW

(https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#PRINT_LEVEL)

By default, if i'm correct, it's all periodic.

For the whole part CELL, defined by the PERIODIC 
keyword https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html
And the QM CELL, it's is the same: 
 https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/CELL.html

So by default you have periodicity.

Kind regards,

Rolf
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