[Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Dear Prof. Tomas,

Yes, it might be a problem of misplaced of all three scripts.
Not its running for scf and each scf cycle is running triply.


A new issue what I observed is (before scf starts):




*mv: mv: cannot stat 'A*.scf'cannot stat 'A*.scf': No such file or
directoryBefore running cellShapeOrtho hiddenBox now contains: : No such
file or directory*


I sent the initialized tar file in your personal account (as here it cannot
be sent).



Thank you very much.


Bhamu




On Fri, Oct 20, 2017 at 2:54 PM, Tomas Kana <kana at seznam.cz> wrote:

> Dear Bhamu,
> It seems to me from the error messages that
> you might not place the scripts volumeOrtho and
> cellShapeOrtho into the case directory. I see nowhere
> the name of your case in the messages. Or is the name
> of your directory OrthoOpt? Than you should have inside the
> files OrthoOpt.struct and so on ...
> Could you please send me your pre-initialized case directory
> in a .tar archive (.tar.gz)? I try it.
> Yes, you are right, you do not have to modify the file
> compute.job, in default the scripts together use 3 x 5 = 15 processors.
> Tomas
>
> Thank you very much Prof. Tomas for letting me the nice tool.
> I tried the OrthOpt script as usual as suggested "source volumeOrtho"  in
> a pre-initialized case directory on a i3 Laptop with Wien2k_17.1.
>
> It showed me several errors on screen (just copying few error messages
> while the optimization process is still running):
>
> ------------------------------
>  beforeCompass N says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position NE is A = 33.0   B = 0.5
> energy NE is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass NE says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position E is A = 33.0   B = 0.0
> energy E is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass E says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position SE is A = 33.0   B = -0.5
> energy SE is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass SE says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position S is A = 32.5   B = -0.5
> energy S is
>
> beforeCompass S says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
>
>     stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
> position SW is A = 32.0   B = -0.5
> energy SW is
>
> beforeCompass SW says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position W is A = 32.0   B = 0.0
> energy W is
>
> beforeCompass W says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
> position NW is A = 32.0   B = 0.5
> energy in SE :
>
>     stop error
>
>     stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
> energy in E :
>
>     stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
> energy in SE :
>
>     stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
> energy in NE :
>
> ----------------------------------------------
> In addition to above, it is mentioned in "compute.job"  that the script
> will use 15 core by default. with below statements:
>
>  # If you want some more parallelization then mind that the number of
>  # processors increases as 15, 30, 45, 60 and so on
> #cat   .machines   +
> #1:${HOSTNAME}:1
> #+ # The + sign must be at the very beginning of the line
>
>
> So does it mean that we do not need to modify anything if we want to use
> only 15 cores in main cluster job file provided that the core must be
> greater then 15 in cluster job file?
>
> Suppose in my cluster job file I specify 16 cores and then the "source
> volumeOrtho" should use 15 cores. Is it?
>
> What about if we use 30 cores? how to change above lines in "compute.job"
> to use 30 cores?
>
> Kind regards
> Bhamu
>
> Dear Bhamu,
> There is an alternative way. You may use the
> OrthoOpt package available at
> http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
> It proceeds in a similar way Stefaan has suggested in previous
> mail copied below. It first fixes the volume and finds
> a minimum energy depending on two variables: c/a and b/a.
> Then, it moves to the next volume and so on until it reaches
> minimum volume.
> HTH
> Tomas
>
>
>
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