[CP2K:3637] Restart MD
Teodoro Laino
teodor... at gmail.com
Fri Nov 25 08:58:59 UTC 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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>
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