NEB EXAMPLE

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1

Hi Lammps-users,

I am trying to run the neb example, but i become this ERROR message:

mpirun -np 2 lmp_mpi -partition 2x1 -in in.diffusion

2

I don’t know. Your command works fine

on the bench/in.lj input script.

Steve

3

Hi Lammps-users,

I am trying to run the neb example, but i become this ERROR message:

mpirun -np 2 lmp_mpi -partition 2x1 -in in.diffusion

##

ERROR: Processor partitions do not match number of allocated processors
(../lammps.cpp:260)
ERROR: Processor partitions do not match number of allocated processors
(../lammps.cpp:260)
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[51984,1],0]
  Exit code: 1
##

what am i doing wrong?

​the fact you you get two error messages is worrisome. there should be only
one. do you get four, if you use mpirun -np 4?
if yes, it means, that either your lmp_mpi executable is not compiled for
use with MPI, or that your mpirun command belongs to a different MPI
library than what lmp_mpi was compiled with (e.g. MPICH vs. OpenMPI vs.
IntelMPI vs. MVAPICH)​.

axel.

4

if I do:

$ mpirun -np 4 lmp_mpi -partition 4x1 -in in.neb.hop1
ERROR: Processor partitions do not match number of allocated processors (…/lammps.cpp:260)
ERROR: Processor partitions do not match number of allocated processors (…/lammps.cpp:260)

5

if I do:

$ mpirun -np 4 lmp_mpi -partition 4x1 -in in.neb.hop1
ERROR: Processor partitions do not match number of allocated processors
(../lammps.cpp:260)
ERROR: Processor partitions do not match number of allocated processors
(../lammps.cpp:260)

​this doesn't make sense. it would be either one line or four lines.​

-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[51470,1],0]
  Exit code: 1
--------------------------------------------------------------------------

my mpi version is

$ mpirun --version
mpirun (Open MPI) 1.10.2

                                                   Report bugs to
http://www.open-mpi.org/community/help/
I thought, if I used OpenMPI, i didnt need to specify the MPI variables.

​what MPI variables and where are you talking about.​

What do you recommend me ?

​i can only repeat what i had said before. either you have inconsistent mpi
libraries or your executable was compiled for MPI stubs.

i cannot read minds of people nor those of computers, so i cannot know what
you have done exactly and what is going wrong on your computer.
all i can say from my (remote) position, that the command line works for
me, and that what you are seeing is not a LAMMPS error, but due to some
form of inconsistent usage.

axel.

6

thanks!

I did make ubuntu, and now the neb examples are working.