ERRORL3 in thermostat_utils
Guanna Li
guanna... at gmail.com
Thu Feb 25 10:03:44 UTC 2016
I think I know what the problem is. The wall I gave was too high and too
steep.
I decreased the K value and then everything is going well now.
Hope this would help other new CP2Kers.
On Thursday, February 25, 2016 at 10:03:53 AM UTC+1, Guanna Li wrote:
>
> It was caused by the WALL I added in METAVAR section. You can see the last
> line of COLVAR output, there was a potential added into the system.
> Did anyone have the same problem?
>
> 4005.00000000 3.17841 2.62106 -0.03247 0.04546
> 0.00000 0.00000 0.00060 0.00000
> 4006.00000000 3.06687 2.73398 0.00000 0.00000
> 0.00000 0.00000 0.00000 0.00000
> 4007.00000000 2.97502 2.82865 0.00000 0.00000
> 0.00000 0.00000 0.00000 0.00000
> 4008.00000000 2.89496 2.91241 0.00000 0.00000
> 0.00000 -14.48105 0.00000 0.52425
> 4009.00000000 9.72201 3.92590 0.00000 0.00000
> 0.00000 -217.17944 0.00000 117.91727
>
> On Wednesday, February 24, 2016 at 9:54:32 AM UTC+1, Guanna Li wrote:
>>
>> Hi CP2Ker,
>>
>> I got the following error report when doing metadynamics. Is there anyone
>> know how to fix it? the input files are attached.
>>
>> Thank you!
>>
>> **********************************************************************
>> **********************************************************************
>> *** 18:49:24 ERRORL3 in thermostat_utils:communication_thermo_low1 ***
>> *** processor 0 :: err=-300 condition FAILED at line 1877 ***
>> **********************************************************************
>> **********************************************************************
>>
>>
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