[DFTB-Plus-User] Fwd: Problem in writing HS

[Nick Papior]

Mpi and openmp are not the same parallel paradigm. It can't write the hs
file when doing mpi calculations. Pure openmp should be fine.

I don't know about later dftb versions.

On Wed, 5 Oct 2022, 09:56 Alessandro LANDI, <alelandi1 at unisa.it> wrote:

> Dear dftb+ users,
> I try to send again this email since I fear that the DFTB+ mailing list is
> not working anymore (I noticed that I am not receiving any DFTB+-related
> email anymore for many months). Sorry if this is a repost
>
> My problem is that 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 errorERROR!-> Writing
> of HS not working with MPI yetapplication 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 for your help
> 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
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>
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