See below for my comments.

I am running my job on remote server with 2 nodes with multi cores.
scf was conversed successfully.

I have few basic questions:

1. Is it possible to run all further calculation on a single PC/laptop using previous server files? I think no.

The answer should be "maybe". It depends on number of different things like:

a) what the further calculations are
b) what the calculation setup was
c) what software/hardware is used

For example, you might be able to transfer files from a calculation where the parallel setup used four processors on the server and it might run fine a PC with four processors. If the PC only had two processors, there would not be enough processors for it to work. Some calculations might need the binary files produced by WIEN2k. If the server and PC software/hardware is similar enough, the binary files might work. Say the server is using a 64 bit Linux but the PC is using a 32 bit Linux, then the 64 bit binary file will not work on the 32 bit system. Servers typically have better hardware (larger disk storage and RAM). On the server, GB/TB sized calculation files could be easily generated, whereas the PC might only be able to handle MB/GB calculation files.

(For example, I want to run x lapw2 -fermi -p/x optic -p/ x joint -p/ x karam -p on local PC and I want single case.scf, case.energy and case.mat_* files ti run on my local PC.

For that, it should be better to do those calculations on the server, then copy any output files that you need over to your local PC.

There are some parallel files that can be combined. Search the mailing list archive or Internet, I think examples were given that used the 'cat' command. For energy files, there is the gather_energy.pl script in the BoltzTraP package [ http://www.icams.de/content/departments/cmat/boltztrap/ , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13418.html ]. Another script that combines vector files is described in the WIEN2k usersguide (section "9.15 join_vectorfiles") [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].

2. how to generated case.klist_band file on terminal (for each core)?
I do it as: take files from server to local PC and then generate it using xcrysden and then load all files on server again.

You should just need a copy of the case.struct file on your local PC for that. Open the case directory with case.struct in XCrySDen (File->Open WIEN2k->Select k-path), select the k-path, and save the file as case.klist_band. After that, copy it from the local PC to the case directory on the server. You shouldn't need one for each core or node, I believe the WIEN2k scripts take care of that or it is handled by the common NFS file system.

3. After run_lapw I always submit a separate job for each command after finishing previous one. Is there any way so that I can write all steps for a particular job (i.e. for band or DOSs of Optical properties) and submit the job? or I have to submit a separate job for each command as I am doing now?

Yes, you should be able to do multiple steps using one job. Just program your job file to do it. Since some files that you might need could be overwritten between steps, you will have to use save_lapw or a command like cp/mv in your job file to backup the needed files between steps.

_______________________________________________
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

Reply via email to