[DFTB-Plus-User] Run DFTB+ job
balint.aradi at bccms.uni-bremen.de
Wed Oct 23 11:49:16 CEST 2013
On 10/23/2013 09:53 AM, khorshed at cc.kogakuin.ac.jp wrote:
> Dear All,
> I am a new user of DFTB+. I have downloaded DFTB+ 1.2 version and I am
> trying to to run a Molecular dynamics with NVT. Input file is ok.
> Somebody would you please let me know how to start the job. I mean run
> DFTB script to start DFTB+ job. For example in Material studio RunDFTB
> scripts are located ---etc/DFTB/bin/ in the main Material Studio
> directory. In that case RunDFTB.sh is used to to run DFTB job for linux.
> For me, I am little bit confused how to start job.
In order to start the code, you just type dftb+, or if the binary is not
in your PATH, then with explicit path, like /home/user/progs/dftb+.
Depending on your system, you may have to submit your calculation in
form of a job script, which invokes then dftb+. There you can invoke it
the same way as described above. How the jobscript itself must look
like, depends on your local environment, so you'd have to consult the
appropriate documentation or your system adminstrator.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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