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 <[email protected]> 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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