How to reproduce a MD calculation

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vinchy · #1 Post by **vinchy** » Wed Nov 02, 2011 11:22 pm

Hello,

I am trying to reproduce a MD result in version before VASP5.2.12. And I know in VASP 5.2.12, there is a tag named RANDOM_SEED, which could be specified in INCAR in order to reproduce previous result. The problem is my previous calculation was performed in older version, I did not specify the random seed. Then how can I reproduce that result? Is there a file containing the random seed chosen by machine?

Thank you very much!

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#2 Post by **admin** » Thu Nov 03, 2011 2:29 pm

An MD simulation in older version can be continued (starting from CONTCAR) but not reproduced. This is allowed only using RANDOM_SEED. To use this tag one needs to compile vasp.5.2.12 with tbdyn http://cms.mpi.univie.ac.at/vasp/vasp/A ... iques.html
and follow instructions in
http://cms.mpi.univie.ac.at/vasp/vasp/RANDOM_SEED.html.
To reproduce an MD simulation use
RANDOM_SEED = xxx yyy,
where xxx and yyy are two numbers in the first RANDOM_SEED line
in REPORT file of the MD to be reproduced.

vinchy · #3 Post by **vinchy** » Sat Nov 05, 2011 1:09 am

Thanks a lot!