Errors: MBX-0.7/plugins/lammps/examples/na+_bulk/1atm/298K

gistfile1.txt

(work) 298K > mpirun -np 2 lmp_mpi_mbx -in lammps.in
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By default, for Open MPI 4.0 and later, infiniband ports on a device
are not used by default.  The intent is to use UCX for these devices.
You can override this policy by setting the btl_openib_allow_ib MCA parameter
to true.

  Local host:              login-0-0
  Local adapter:           mlx4_0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   login-0-0
  Local device: mlx4_0
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LAMMPS (29 Sep 2021 - Update 3)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Reading data file ...
  orthogonal box = (-0.040444797 -0.040444797 -0.040444797) to (20.348405 20.348405 20.348405)
  1 by 1 by 2 MPI processor grid
  reading atoms ...
  832 atoms
  reading velocities ...
  832 velocities
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  554 bonds
  reading angles ...
  277 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0
  special bond factors coul:  0        0        0
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.022 seconds
ERROR on proc 1: Unsupported molecule type in MBX (../fix_mbx.cpp:2312)
Last command: fix             2 all mbx 2 1 na 277 h2o json mbx.json
ERROR on proc 0: Unsupported molecule type in MBX (../fix_mbx.cpp:2312)
Last command: fix             2 all mbx 2 1 na 277 h2o json mbx.json
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 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.
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[login-0-0.um.edu.mo:300915] PMIX ERROR: UNREACHABLE in file server/pmix_server.c at line 2079
[login-0-0.um.edu.mo:300915] 1 more process has sent help message help-mpi-btl-openib.txt / ib port not selected
[login-0-0.um.edu.mo:300915] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[login-0-0.um.edu.mo:300915] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
[login-0-0.um.edu.mo:300915] 1 more process has sent help message help-mpi-api.txt / mpi-abort