[DFTB-Plus-User] Could not write HS

[Alessandro LANDI]

Dear Balint,
thank you for the reply. I actually resorted to the workaround of using a
binary compiled without MPI. I am glad to hear that this was the right way
to solve the issue!

Best,
Alessandro

Il giorno mer 9 nov 2022 alle ore 18:30 Bálint Aradi <aradi at uni-bremen.de>
ha scritto:

> Dear Alessandro,
>
> in case the problem had been not solved yet: You need a binary compiled
> without MPI support. If the binary was compiled with MPI, it will refuse
> to write HS, no matter how you set up things. (Maybe, we should revisit
> this and allow for HS-writing in case only 1 process is used...)
>
> You can easily get a "nompi" binary via Conda, if you need it.
>
> Best regards,
>
> Bálint
>
> On 29.09.22 14:44, Alessandro LANDI wrote:
> > Dear dftb+ users,
> > I am trying to write the HS matrix using the section:
> >
> > /Options = {
> >    WriteAutotestTag = Yes
> >    WriteHS = Yes
> > }/
> > /
> > /
> > However, I get the error:
> >
> > / iSCC Total electronic   Diff electronic      SCC error
> > ERROR!
> > -> Writing of HS not working with MPI yet
> > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> > [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
> > :
> > system msg for write_line failure : Bad file descriptor/
> >
> > I have tried to set OMP_NUM_THREADS to 1 and to eliminate the section
> > (Parallel {  UseOmpThreads = Yes}) or even to put Parallel {
> > UseOmpThreads = No}), but I was not able to overcome this problem.
> >
> > I have tried version 18.2 or 19.1 but I get the same error. I have also
> > tried to search online or in the manual, but I found no solutions.
> > Could you please suggest to me how I can obtain the file with the HS?
> >
> > In the following I report my input.
> >
> > Thank you.
> > Best regards,
> > Alessandro
> >
> >
> > -----
> > Geometry = GenFormat {
> > <<< "dimer_1.gen"
> > }
> > Hamiltonian = DFTB {
> >    SCC = Yes
> >    SCCTolerance = 1.0E-008
> >    MaxSCCIterations = 5000
> >    MaxAngularMomentum = {
> >      C = "p"
> >      H = "s"
> >    }
> >    Charge = 0.000000000000000E+000
> >    SpinPolarisation = {}
> >    Eigensolver = Standard {}
> >    SlaterKosterFiles = Type2FileNames{
> >      Prefix = "Slako/"
> >      Separator = "-"
> >      Suffix = ".skf"
> >    }
> > }
> > Options = {
> >    WriteAutotestTag = Yes
> >    WriteHS = Yes
> > }
> > Analysis = {
> > WriteEigenvectors=Yes
> > EigenvectorsAsTxt=Yes
> > }
> > ParserOptions = {
> >    ParserVersion = 4
> > }
> >
> >
> > --
> > Alessandro Landi, Research Fellow (RTD-A)
> > Dipartimento di Chimica e Biologia "Adolfo Zambelli"
> > Università degli Studi di Salerno
> > Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
> > Phone number 089969597 / 089969390
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
> _______________________________________________
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>


-- 
Alessandro Landi, Research Fellow (RTD-A)
Dipartimento di Chimica e Biologia "Adolfo Zambelli"
Università degli Studi di Salerno
Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
Phone number 089969597 / 089969390
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