[DFTB-Plus-User] GETTING ERROR WHILE RUNNING DFTB+

[Mohammad Amir Bazrafshan]

>
> You are welcome. For the parallel version of the DFTB+, adding these lines
> at the end of the dftb_in.hsd file can solve the problem :
>

 Parallel = {
  UseOmpThreads = Yes
}

 _____________________________

>    1. GETTING ERROR WHILE RUNNING DFTB+ (Faiza Nazar)
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 22 Aug 2023 12:15:32 +0500
> From: Faiza Nazar <faiza.nazar95 at gmail.com>
> To: "User list for DFTB+ related questions"
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] GETTING ERROR WHILE RUNNING DFTB+
> Message-ID:
>         <CAC02cKE1vwJypUhNv_qRjqpoj_B=55=R18_X4sShed6=iJ=
> z3Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thank you for your reply but now I am getting a different error.
>
> Geometry = vaspformat {
> <<< "inp.vasp"
> }
>
> Driver = VelocityVerlet{
> TimeStep [fs] = 1.0
> Thermostat = NoseHoover {
> Temperature [Kelvin] = 400
> CouplingStrength [cm^-1] = 3200
> }
> Steps = 20000
> MDRestartFrequency = 100
> }
>
> Hamiltonian = xTB {
> Method = "GFN2-xTB"
> KPointsAndWeights = {
> 0 0 0 1.0
> }
> }
> Options = {
> RandomSeed = 3871906
> }
> Starting initialization...
>
> WARNING!
> -> Dipole printed for extended system : value printed is not well defined
> MPI processes: 1
> OpenMP threads: 4
> ERROR!
> -> You must explicitely enable OpenMP threads (UseOmpThreads = Yes) if you
> wish to run an MPI-parallelised binary with OpenMP threads. If not, make
> sure that the environment variable OMP_NUM_THREADS is set to 1.
>
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> *Faiza Nazar*
> *Ph.D. Research Scholar (Theoretical and Computational Chemistry)*
> *HEJ Research Institute of Chemistry*
> *International Center for Chemical and Biological Sciences (ICCBS)*
> *Karachi, Pakistan*
>
>
> ------------------------------
>
> End of DFTB-Plus-User Digest, Vol 108, Issue 7
> **********************************************
>
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