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

Nico Holmberg holmbe... at gmail.com
Tue Mar 20 20:02:29 UTC 2018


I don't have access to a working Intel binary at the moment but, as you 
said, there is nothing obvious wrong with the input file because it starts 
running without issues on my gnu binary. Has your Intel binary worked with 
other input files and does it pass the regression test suite that is 
distributed with the CP2K installation? Could you post the arch-file that 
was used to compile the binary including full versions of all the 

To try and find where the program hangs, you could try activating the TRACE 
<https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#TRACE> keyword which 
prints out the list of subroutines the calculation accesses in sequential 
order. The output file will be quite large.

- Nico

tiistai 20. maaliskuuta 2018 15.59.15 UTC+2 Fernan Saiz kirjoitti:
> Hi,
> 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 <zhang... at 126.com 
> <javascript:>> wrote:
>> 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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