[CP2K-user] [CP2K:18794] Re: A error in the process of restarting meta-dynamic

廉永健(lianyongjian) j2277388097 at gmail.com
Wed May 10 11:25:59 UTC 2023

Dear DR. Marcella
   Thank you for your response. The detailed operation is as follows: this 
task has been running for 26 ps, but at 25.5 ps, I found that an unexpected 
reaction occurred. Therefore, I copied cp2k-1. ener, cp2k. inp, cp2k 
COLVAR. metadynLog, cp2k HILLS. metadynLog, cp2k-1_ 25500. start, mix. cif 
to a new folder, and then save the results in cp2k-1. ener, cp2k. inp, cp2k 
COLVAR. metadynLog, cp2k HILLS. metadynLog to only 25.5 ps, followed by 
cp2k. inp and cp2k-1_ A new colvar and its corresponding COLLECTIVE section 
were added to 25500. restart, and an error occurred in the end. Thank you 
for your help!
在2023年5月10日星期三 UTC+8 15:32:17<Marcella Iannuzzi> 写道:

> Dear ?
> Without additional information it is hard to guess what the problem is. 
> Apparently the program expects to read data from the restart file, that 
> are instead missing.
> Anyway changing the type and number of collective variables along a 
> metadynamics run is not correct in principle.
> Regards
> Marcella
> On Tuesday, May 9, 2023 at 3:38:29 PM UTC+2 廉永健(lianyongjian) wrote:
>> Dear all
>> Recently, I am trying to study the potential energy surface of reaction 
>> by meta-dynamic. When I add a new colvar and corresponding COLLECTIVE 
>> section to input file and restart file, and run the restart calculation, 
>> the program reports an error with the error content being 'tried to go past 
>> end'. Why? How should I solve this error. Thans for your time and patience.

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