[CP2K:10109] Re: cp2k hangs with large system

Fernan Saiz fsai... at gmail.com
Tue Mar 20 13:59:11 UTC 2018

The problem is that no matter how many processors I request and the
MAX_SCF, the output is not generated even if I wait for several hours.

- Fernan

On Tue, Mar 20, 2018 at 12:21 PM, Yingchun Zhang <zhangyin... at 126.com>

> Hi,Fernan
>     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
>     3, you used 48 cores for such a large system, it should be slow.
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