mpirun command giving error while trying to run a simulation involving NEB method.

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1

Dear Sir,

I am trying to run a simulation which involves the use of neb method. I ran this command: mpirun -np 8 lmp_mpi -partition 8x1 -in step5_production.inp but it is giving the following error:

[[email protected]... ~]$ mpirun -np 8 lmp_mpi -partition 8x1 -in step5_production.inp
LAMMPS (31 Mar 2017)
Running on 8 partitions of processors

2

Dear Sir,

I am trying to run a simulation which involves the use of neb method. I
ran this command: mpirun -np 8 lmp_mpi -partition 8x1 -in
step5_production.inp but it is giving the following error:

[[email protected]... ~]$ mpirun -np 8 lmp_mpi -partition 8x1 -in
step5_production.inp
LAMMPS (31 Mar 2017)
Running on 8 partitions of processors
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 7 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.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 7 with PID 34354 on
node rahman.iiit.ac.in exiting improperly. There are two reasons this
could occur:

1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.

2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"

This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[rahman.iiit.ac.in:34346] 1 more process has sent help message
help-mpi-api.txt / mpi-abort
[rahman.iiit.ac.in:34346] Set MCA parameter "orte_base_help_aggregate" to
0 to see all help / error messages

I am not able to resolve this issue. Please help me sir. Thanks a lot in
advance.

​there is nothing that can be done from remote with this information.

have you checked out the various screen.* files? they should contain some
error message information.

axel.​

3

The error is consistent with one of the replicas throwing

an error or crashing. See the screen (or possibly log files)

for the various replicas.

Steve