[DFTB-Plus-User] iterated process of MD jobs

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Dear Bálint

 

Thank you for answers, Bálint.

I have some questions on "output" fuction of DFTB+.

 

1. Can I generate a file of last atomic velocities (similarly to geo_end.gen for the position) after completion of a MD work, so that I can insert it in the input of new work?

 

 

2. For parallel running (4 prcoesses) of "mpirun -np 4 -machinefile $PBS_NODEFILE dftb+", do I have to explicitly describe group = 4 (not 1) in Parallel section?

Otherwise, can I omit it?

Even though it was omitted, I found that "mpirun -np 4 ..." worked without error. Wasn't it parallelized despite "mpirun -p 4 ..."?

 

 

3. The manual indicates that use of MDRestartFrequency would enable to save cooridnate, velocties, and charges (if scc is used), while overriding certain output file for them every MDRestartFrequency.

What output file will be created for periodic saving (for MDRestartFrequecy) of cooridnates, velocties, charges of atoms? 

After the completion of running, I cannot find information of atomic velocities in any output file (md.out, detailed.out and std.out).


 

Thank you very much.


Best regards,

Young








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보낸사람: Bálint Aradi
받는사람: dftb-plus-user at mailman.zfn.uni-bremen.de
보낸날짜: 2019-11-14 21:07:29 GMT +0900 (Asia/Seoul)
제목: Re: [DFTB-Plus-User] iterated process of MD jobs


Dear Young, 

 Welcome among the DFTB+ users! :-) 

 > I. I am familar with DFT calculation but not yet to many tasks of DFTB 
 > program (DFTB+) (although I am familar with single point calculation of 
 > DFTB+). 
 > 
 > Would you briefly indicate what keywords I should use for "optimization" 
 > and "MD" works respectively? 
 > 
 > Where can I have detailed input examples of "optimization" and "MD" 
 > works for DFTB+? 

 See the DFTB+ recipes for tutorials. Both, geometry optimisation (basic 
 usage) and MD are covered there. 


 > 2. To perform repeated DFTB+ jobs (with small increase of Ly at every 
 > job) using one input script, what commands (like "for" in C language) 
 > should I use in the DFTB+ script? 

 The DFTB+ input does not offer loops. However, by using DFTB+ within the 
 Atomic Simulation Environment (ASE, https://wiki.fysik.dtu.dk/ase/), you 
 can easily define such constructs in Python. 

 Best regards, 

 Bálint 

 -- 
 Dr. Bálint Aradi 
 Bremen Center for Computational Materials Science, University of Bremen 
http://www.bccms.uni-bremen.de/cms/people/b-aradi/ 


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