[QE-users] NEB calculation

[Michal Krompiec]

Try running without MPI, you might get a less cryptic error. Sometimes MPI
error messages mask the actual errors.
Best,
Michal Krompiec / Merck

On Wed, 13 May 2020 at 11:52, Debashrito Deb <debashrito17537 at gcu.ac.in>
wrote:

> Dear experts,
> I am trying to run the example file of NEB calculation in Cygwin command
> prompt.
> Once I run the program i am encountering error and the error reads,
>
>
>
> executables directory: /home/Administrator/q-e-qe-6.5/bin
>   pseudo directory:      /home/Administrator/q-e-qe-6.5/pseudo
>   temporary directory:   /home/Administrator/q-e-qe-6.5/tempdir
>   checking that needed directories and files exist... done
>   running Born-Oppenheimer NEB as: mpirun -np 4
> /home/Administrator/q-e-qe-6.5/bin/neb.x  -nk 1 -nd 1 -nb 1 -nt 1
>   cleaning /home/Administrator/q-e-qe-6.5/tempdir... done
>   running Born-Oppenheimer NEB calculation for H2+H =>
> H+H2...--------------------------------------------------------------------------
> 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.
> --------------------------------------------------------------------------
> [gcumedia02:00414] [[43557,0],0] unable to open debugger attach fifo
> [gcumedia02:00414] 3 more processes have sent help message
> help-mpi-api.txt / mpi-abort
> [gcumedia02:00414] Set MCA parameter "orte_base_help_aggregate" to 0 to
> see all help / error messages
> Error condition encountered during test: exit status = 1
> Aborting
>
> What can be the possible reason ? a little help would be great.
>
> regards,
> Deb.
>
>
> *Disclaimer : This email and any files transmitted with it are
> confidential and intended solely for the use of the individual or entity to
> whom they are addressed. If you have received this email in error please
> notify the originator of the message.Any views expressed in this message
> are those of the individual sender, except where the sender specifies, and
> with authority, states them to be the views of Garden City University,
> Bangalore. *_______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200513/a8a4e94b/attachment.html>