[CP2K:3638] Restart MD
Sandeep Kumar Reddy
kuma... at gmail.com
Fri Nov 25 11:55:43 UTC 2011
Dear Teo,
Thanks. Now it's working. I would like to inform you one
thing that even though COLVAR produces the same output, the values in ener
file in both runs are different and this difference is very small. I don't
know whether this is significant to consider or not. Please have a look at
ener files in both runs.
Regards,
Sandeep
On Fri, Nov 25, 2011 at 2:28 PM, Teodoro Laino <teodor... at gmail.com>wrote:
> 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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