[CPMD-list] option to avoid writing RESTART file

[Juerg Hutter]

Hi
> Dear CPMD community,
>
> I am currently running a large system with 168 atoms and the RESTART file is
> already 1.8G after 3 geometry opt cycles.  The time for writing the file is
> even larger than the computation time.
> Is there anyway to let CPMD not writing the RESTART file?

The restart file is written after every geometry optimization step.
However, if not requested otherwise, the file RESTART.1 is overwritten
and the file size should be approximately constant.

You can reduce the RESTART file size by using the option (see manual)

COMPRESS WRITE32 (or WRITE16, WRITE8)

However, wavefunctions stored with WRITE8 or WRITE16 will not be
optimized after a restart.

Finally, if you really don't want a RESTART file you can use the option

BENCHMARK
  1 0 0 0 0 0 0 0 0 0

in the &CPMD section.

regards

Juerg Hutter