[CP2K:3637] Restart MD

Teodoro Laino teodor... at gmail.com
Fri Nov 25 09:58:59 CET 2011


No idea how often the tar file is uploaded. I have patched the main CVS version few minutes ago: so I doubt that it's in the tar file. 
Please refer to cp2k.berlios.de for instructions on how to download from the CVS.

Teo

On Nov 25, 2011, at 9:53 AM, Sandeep Kumar Reddy wrote:

> Dear Teo,
>                 Is that mean the problem is solved in new version of cp2k ? Can i download latest cp2k tar file and run the system?
> 
> Thanks.
> 
> Regards,
> Sandeep
> 
> 
> On Fri, Nov 25, 2011 at 2:17 PM, Teodoro Laino <teodor... at gmail.com> wrote:
> Bug is fixed in the CVS: only in the main branch.
> Teo
> 
> On Nov 24, 2011, at 7:11 AM, Sandeep Kumar Reddy wrote:
> 
>> Dear all,
>>      I have a problem in restarting an MD run in which a bond is restrained using an harmonic potential. For convenience, i am using a simple system which describes the problem that i have. 
>> 
>> Please find the enclosed files.  One (run-20steps.tar.gz) is run for 20 steps.  And the other (run-10steps.tar.gz) is run for 10 steps intially, and later, it is ran for 10 steps by making restart option active. 
>> 
>> Comparing COLVAR files in both of them (run-20steps & run-10steps/restart) ,  these two are not same.  
>> 
>> They show differences from 11th step onwards.  Following is the differences between two files.
>> 
>> run-20steps 
>> 
>>          0.0      5.66918      0.00000      0.00000      0.00000      0.00000
>>          0.5      5.66873      0.00000      0.00000      0.00000      0.00000
>>          1.0      5.67069      0.00000      0.00000      0.00000      0.00000
>>          1.5      5.67606      0.00000      0.00000      0.00000      0.00000
>>          2.0      5.68504      0.00000      0.00000      0.00000      0.00000
>>          2.5      5.69723      0.00000      0.00000      0.00000      0.00000
>>          3.0      5.71350      0.00000      0.00000      0.00000      0.00000
>>          3.5      5.73302      0.00000      0.00000      0.00000      0.00000
>>          4.0      5.75500      0.00000      0.00000      0.00000      0.00000
>>          4.5      5.78081      0.00000      0.00000      0.00000      0.00000
>>          5.0      5.80860      0.00000      0.00000      0.00000      0.00000
>>          5.5      5.83979      0.00000      0.00000      0.00000      0.00000
>>          6.0      5.87412      0.00000      0.00000      0.00000      0.00000
>>          6.5      5.91052      0.00000      0.00000      0.00000      0.00000
>>          7.0      5.95146      0.00000      0.00000      0.00000      0.00000
>>          7.5      5.99398      0.00000      0.00000      0.00000      0.00000
>>          8.0      6.03912      0.00000      0.00000      0.00000      0.00000
>>          8.5      6.08574      0.00000      0.00000      0.00000      0.00000
>>          9.0      6.13265      0.00000      0.00000      0.00000      0.00000
>>          9.5      6.18166      0.00000      0.00000      0.00000      0.00000
>>         10.0      6.23256      0.00000      0.00000      0.00000      0.00000
>> 
>> run-10steps/restart :
>> 
>> 
>>          0.0      5.66918      0.00000      0.00000      0.00000      0.00000
>>          0.5      5.66873      0.00000      0.00000      0.00000      0.00000
>>          1.0      5.67069      0.00000      0.00000      0.00000      0.00000
>>          1.5      5.67606      0.00000      0.00000      0.00000      0.00000
>>          2.0      5.68504      0.00000      0.00000      0.00000      0.00000
>>          2.5      5.69723      0.00000      0.00000      0.00000      0.00000
>>          3.0      5.71350      0.00000      0.00000      0.00000      0.00000
>>          3.5      5.73302      0.00000      0.00000      0.00000      0.00000
>>          4.0      5.75500      0.00000      0.00000      0.00000      0.00000
>>          4.5      5.78081      0.00000      0.00000      0.00000      0.00000
>>          5.0      5.80860      0.00000      0.00000      0.00000      0.00000
>>          5.0      5.80860      0.00000      0.00000      0.00000      0.00000
>>          5.5      5.83553      0.00000      0.00000      0.00000      0.00000
>>          6.0      5.86568      0.00000      0.00000      0.00000      0.00000
>>          6.5      5.89804      0.00000      0.00000      0.00000      0.00000
>>          7.0      5.93505      0.00000      0.00000      0.00000      0.00000
>>          7.5      5.97381      0.00000      0.00000      0.00000      0.00000
>>          8.0      6.01535      0.00000      0.00000      0.00000      0.00000
>>          8.5      6.05853      0.00000      0.00000      0.00000      0.00000
>>          9.0      6.10216      0.00000      0.00000      0.00000      0.00000
>>          9.5      6.14804      0.00000      0.00000      0.00000      0.00000
>>         10.0      6.19596      0.00000      0.00000      0.00000      0.00000
>> 
>> 
>> After restart, both files do not reproduce the same numbers. I expect both runs should produce similar output. I tried many options, but nothing helped me.  Please help me in this regard.
>> 
>> Thanks.
>> 
>> 
>> Regards,
>> Sandeep
>> 
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>> <run-20steps.tar.gz><run-10steps.tar.gz>
> 
> 
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