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

[Alessandro LANDI]

Yes, I know the difference between openmp and mpi, but the attempts I
reported in my previous email were based on some suggestions I found on the
internet.

I would very much appreciate if someone could tell me how I can write HS
with dftb+ bypassing this error, e.g. by setting some keyword in the input
or some environment variable on Ubuntu.

Thank you

Il giorno mer 5 ott 2022 alle ore 10:25 Nick Papior <nickpapior at gmail.com>
ha scritto:

> 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
>>
>>
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>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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>>
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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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