[QE-users] restart pw.x md using cp.x outputs

[Paolo Giannozzi]

Restarting pw.x from cp.x and vice versa can be done, it works as far as I
know, but it is a little bit tricky and has some limitations. There is an
example in CPV/example/Restart_example.

Paolo

On Fri, Feb 22, 2019 at 5:19 AM Zeeshan Ahmad <azeeshan at cmu.edu> wrote:

> Hi,
>
> Is there a way to restart pw.x md calculation with output generated by
> cp.x code? (The idea is to use equilibrated trajectory generated by cp.x
> NVT simulation using Nose Hoover thermostat, since md calculation in pw.x
> does not have an implementation of that thermostat.)
>
> The documentation says for disk_io=‘high’ option in cp.x:
>
> CP code will write Kohn-Sham wfc files and additional information in
> data-file.xml in order to restart with a PW calculation or to use
> postprocessing tools. If disk_io is not set to 'high', the data file
> written by CP will not be readable by PW or PostProc.
>
>
> I tried to restart using pw.x (changing name of the prefix_50.save file
> generated by cp.x to prefix.save file used by pw.x) but got the following
> error:
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine davcio (10):
>      error while reading from file
> “/home/azeeshan/test/900/tmp/prefix.wfc1"
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> There was no numbered .wfc file generated by cp.x, only an empty
> prefix.wfc file is present in outdir tmp/
>
> I am using quantum espresso 6.2.1 compiled with -D__OLDXML flag.
>
> Thanks,
> -Zeeshan
>
> --
> Zeeshan Ahmad
> PhD candidate, Mechanical Engineering
> Carnegie Mellon University
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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