[CPMD-list] How to rerun the same job for statistical purpose?

Archilles archilles02 at gmail.com
Wed Dec 8 17:46:15 CET 2004


Dear all,
 

I tried to rerun the same CPMD simulation job several times to obtain
statistical sense of multiple simulations. By "the same CPMD
simulation job ", I mean the identical input file. But what I got is
the identical output files.

After changing the temperature by 1 K, each step KS energy remains the
same with two different runs.

The trajectory also remains the same for two runs. 

What I expected is that each run are simillar, but quite different
from each other. Maybe each run the program use the same random seed
to start the simulation, which leads to the same results. Is there any
way to change it each time? Therefore, I can run the same job more
than once, and get different results to inspect the statistical
properties of the system.

Thank you very much.

Peng



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