Dear Moldy users,
May I ask once again what I have posted already some days ago? Is there anybody (Keith?) who may try to comment on the issue?
Again, any hint is appreciated very much!
Regards,
Dieter Leichtle
> -----Original Message-----
> From: Leichtle, Dieter
> Sent: Thursday, September 05, 2002 10:09 AM
> To: Moldy
> Subject: Problems with energy/temperature conservation
>
>
> Dear colleagues,
>
> I am very confused about a very bad NVE conservation for a
> 2000 atoms Beryllium simulation at various temperatures.
> Doing the same identical simulation (system specification,
> potentials etc.) with DL-POLY, however, produced a nearly
> perfect NVE ensemble.
>
> I am pretty sure that the MD cells as well as potentials
> (including long range corrections) are identical in both
> simulations. This is confirmed by the output produced (i.e.
> total energy, stress tensor, rdf). The potential used (named
> ueda) is an attractive pair-potential, implemented into
> kernel.c. Again, I expect the implementation to be correct
> (correct me, if you think I am wrong!)
>
> Attached you will find control and system specification files
> as well as excerpts of the output.
>
> Any hints are welcome. Many thanks in advance
> Dieter Leichtle
>
>
> --
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>
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