Hi Luke, Luke Shulenburger wrote: > Hello, > > I'm using pwscf to generate wavefunctions for quantum Monte Carlo > calculations and have run into an I/O oddity I wanted to solicit advice > about. My calculations proceed as follows: scf calculation -> nscf > calculation with specific k-points -> pw2casino for output. Thinking that > the nscf calculation would need significantly fewer resources than the > scf, I used 64 processors for the scf, 16 for the nscf and than 1 for > pw2casino (I need everything written to a single file at the end). In > order for this to work, I specified wf_collect=.true. in both the scf and > nscf input files. Both of those tasks completed without incident but > pw2casino died with an I/O error (unable to read file).
Which file? Can you try to identify the missing file? And which version of QE are you using? > However, I rerun > everything using the same number of processors for scf and nscf, and only > having wf_collect=.true. in the second step, everything runs perfectly. > > Looking into the output directory I notice two things. When I have > wf_collect in both files, I still end up with 64 .wfc* files in the > directory as well as having directories for all of the k-points from the > scf calculation in the outdir/prefix.save/ directory. I don't know if all the *.wfc?? files will be deleted when you specify wf_collect=.TRUE. (I guess so, after having a look to PW/stop_run.f90), but you should have the eigenvectors (i.e. the wavefunction coefficients) for each k-point stored in the corresponding directory as a evc.dat file. Those should be enough to restart/postproc the run (if it ended smoothly), since pw2casino (as postproc) uses pw subroutines to read the restart files and fill the variables. GS > Is it possible this > is confusing pw2casino? Is there some way this problem could be remedied > or am I making some logical mistake with the way I'm attempting to use the > code? > > Thanks, > > Luke Shulenburger > Geophysical Laboratory > Carnegie Institution of Washington > (lshulenburger at ciw.edu) > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
