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

[Faiza Nazar]

Thank You for your email. Now it is working.


On Wed, 23 Aug 2023, 4:01 am Mohammad Amir Bazrafshan, <
mohammadamirbazrafshan at gmail.com> wrote:

> 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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