cp2k hangs with large system

Yingchun Zhang zhangyin... at 126.com
Tue Mar 20 12:21:34 UTC 2018


    1, how long have you been waiting for its output
    2, the MAX_SCF in SCF and outer SCF are very large, you can change them 
to smaller values. This will lead to non converged steps in the beginning. 
It's ok, it will converge later. But if you have such large MAXSCF, 
the program will keep iterating till converge or equal to the MAX_SCF
    3, you used 48 cores for such a large system, it should be slow.
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