[QE-users] NEB calculation

[Debashrito Deb]

Actulally, I am trying to run the example file. So, automatically the MPI
command is detected. What can be the other way to run the same example ? A
little help would be great.

Best wishes,
Deb.


On Wed, 13 May 2020 at 22:31, Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> 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.
>>
>>
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