I encountered unknown identifier error while running LAMMPS. I am using restricted triclinic simulation box for my simulation. This error mostly likely comes from my data file, but I cannot figure out what went wrong. The lammps version that I used is 2Aug2023, and I am running everything on the perlmutter.
Error Message:
LAMMPS (2 Aug 2023 - Update 3)
KOKKOS mode with Kokkos version 3.7.2 is enabled (src/KOKKOS/kokkos.cpp:108)
will use up to 1 GPU(s) per node
WARNING: When using a single thread, the Kokkos Serial backend (i.e. Makefile.kokkos_mpi_only) gives better per>
using 1 OpenMP thread(s) per MPI task
Reading data file ...
triclinic box = (0 0 0) to (67.882202 58.787711 27.712799) with tilt (-33 0 0)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
1 by 1 by 1 MPI processor grid
reading atoms ...
0 atoms
ERROR: Unknown identifier in data file: 1 1 1 1.3473 0.0000000000 0.0000000000 0.0000000000
For more information see https://docs.lammps.org/err0001 (src/read_data.cpp:929)
Last command: read_data updated_final_ultimate.data
srun: error: nid001816: task 0: Exited with exit code 1
srun: Terminating StepId=30899182.0
Input File:
units metal
atom_style full
boundary p p p
kspace_style pppm 1.0e-4
pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 bv 2.0 8.0 bvv 2.0 8.0
read_data updated_final_ultimate.data
#read_restart BTO.restart
pair_coeff 1 1 lj/cut/coul/long 2.0 2.44805
pair_coeff 1 2 lj/cut/coul/long 2.0 2.32592
pair_coeff 1 3 lj/cut/coul/long 2.0 1.98792
pair_coeff 2 2 lj/cut/coul/long 2.0 2.73825
pair_coeff 2 3 lj/cut/coul/long 2.0 1.37741
pair_coeff 3 3 lj/cut/coul/long 2.0 1.99269
# r0 Nij S v0 rcut
pair_coeff 1 1 bv 0.0000000 5.0000000 0.5973900 2.0000000 8.0000000
pair_coeff 1 2 bv 0.0000000 5.0000000 0.0000000 0.0000000 8.0000000
pair_coeff 1 3 bv 2.2900000 8.9400000 0.0000000 0.0000000 8.0000000
pair_coeff 2 2 bv 0.0000000 5.0000000 0.1653300 4.0000000 8.0000000
pair_coeff 2 3 bv 1.7980000 5.2000000 0.0000000 0.0000000 8.0000000
pair_coeff 3 3 bv 0.0000000 5.0000000 0.9306300 2.0000000 8.0000000
# r0 Nij S Bvv0 rcut
pair_coeff 1 1 bvv 0.0000000 5.0000000 0.0842900 0.1156100 8.0000000
pair_coeff 1 2 bvv 0.0000000 5.0000000 0.0000000 0.0000000 8.0000000
pair_coeff 1 3 bvv 2.1430000 8.9400000 0.0000000 0.0000000 8.0000000
pair_coeff 2 2 bvv 0.0000000 5.0000000 0.8248400 0.3943700 8.0000000
pair_coeff 2 3 bvv 1.7980000 5.2000000 0.0000000 0.0000000 8.0000000
pair_coeff 3 3 bvv 0.0000000 5.0000000 0.2800600 0.3165100 8.0000000
neighbor 2.0 bin
neigh_modify delay 0 every 1000000 check no
# time unit ps
timestep 400
# Define computes for pair energy contributions
compute pairEnergy1 all pair lj/cut/coul/long
compute pairEnergy2 all pair bv
compute pairEnergy3 all pair bvv
thermo 100
thermo_style custom step temp c_pairEnergy1 c_pairEnergy2 c_pairEnergy3 eangle etotal press vol lx ly lz
thermo_modify line one format float %12.5f
#to equilibrate the system at a constant temperature using the NVT ensemble
fix 1 all nvt temp 1.0 1.0 1.0
run 25
unfix 1
fix 2 all nvt temp 1.0 1.0 1.0
dump 2 all custom 200 dump.xyz xyz
dump_modify 2 sort id
run 125
unfix 2
First few lines of Data files:
8640 atoms
3 atom types
0.0 67.882202000000007 xlo xhi
0.0 58.787711396826843 ylo yhi
0.0 27.712799 zlo zhi
-33.941100999999989 0 0 xy xz yz
Masses
1 137.327 #Ba
3 47.867 #Ti
2 15.999 #O
Atoms
1 1 1 1.3473 0.0000000000 0.0000000000 0.0000000000
2 1 1 1.3473 0.0000000000 0.0000000000 6.9281997500
3 1 1 1.3473 0.0000000000 0.0000000000 13.8563995000
4 1 1 1.3473 0.0000000000 0.0000000000 20.7845992500
5 1 1 1.3473 -2.8284250833 4.8989759497 0.0000000000
6 1 1 1.3473 -2.8284250833 4.8989759497 6.9281997500
Thank you very much!