[QE-users] NEB calculation
Debashrito Deb
debashrito17537 at gcu.ac.in
Wed May 13 12:52:11 CEST 2020
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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