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 <k...@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 > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
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