[CP2K-user] [CP2K:16568] Re: Cell vectors/box lengths in BOMD NPT simulation.

[Niharendu Choudhury]

Thank you, Marcella.
But in which file will it write or in other words, how to give a specific
filename in which
it will write cell vectors as a function of time.

Best regards
Niharendu Choudhury



On Tue, Feb 8, 2022 at 3:35 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

>
> Dear Niharendu Choudhury
> There is a print key for that
> CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / MOTION
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / PRINT
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT.html> / CELL
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/CELL.html>
>
> Regards
> Marcella
>
> On Tuesday, February 8, 2022 at 11:02:25 AM UTC+1 nihar... at gmail.com
> wrote:
>
>> Dear experts,
>> I am running BOMD in NPT ensemble for a simple 64 molecule water system.
>> How can I get the Cell vectors/box lengths, a, b, c in every time step or
>> every nth time steps?
>> What should be the command to write those values in a file as a function
>> of time step?
>>
>> Any prompt help is highly appreciated.
>>
>> Regards
>> Niharendu Choudhury
>>
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-- 
---------------------------------------------------------
Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
---------------------------------------------------------
Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
Official email: nihcho at barc.gov.in

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