Nice to meet you.
I always encounter the following problems when calculating neb，display incorrectly formatted NEB file （src/REPLICA/neb.cpp:457）
The execution commands and input file are as follows.
-----------------------------input file start----------------------------------
LAMMPS (22 Jul 2025 - Update 3)
Processor partition = 0
units metal
dimension 3
boundary p p p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
atom_modify map array sort 0 0.0
read_data initial_sorted.hop2
Reading data file …
orthogonal box = (-0.024191537 -0.027933981 0) to (241.93956 279.36774 49.380769)
1 by 1 by 1 MPI processor grid
reading atoms …
288000 atoms
reading velocities …
288000 velocities
read_data CPU = 0.535 seconds
pair_style meam
pair_coeff * * Fe3C_library_Liyanage_2014.meam Fe C Fe3C_Liyanage_2014.meam Fe
minimize 1.0e-6 1.0e-4 1000 10000
Switching to ‘neigh_modify every 1 delay 0 check yes’ setting during minimization
Neighbor list info …
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.8
ghost atom cutoff = 4.8
binsize = 2.4, bins = 101 117 21
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 480.5 | 480.5 | 480.5 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -1231299.8 0 -1231299.8 647.62504
78 0 -1232341.8 0 -1232341.8 -394.27924
Loop time of 94.3277 on 1 procs for 78 steps with 288000 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-1231299.7507375 -1232340.9531415 -1232341.82112603
Force two-norm initial, final = 87.116644 3.1151275
Force max component initial, final = 1.1377155 0.57713603
Final line search alpha, max atom move = 0.30775678 0.17761753
Iterations, force evaluations = 78 100
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
Pair | 88.979 | 88.979 | 88.979 | 0.0 | 94.33
Neigh | 4.7133 | 4.7133 | 4.7133 | 0.0 | 5.00
Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.12
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.5247 | | | 0.56
Nlocal: 288000 ave 288000 max 288000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 83425 ave 83425 max 83425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7.1631e+06 ave 7.1631e+06 max 7.1631e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.43262e+07 ave 1.43262e+07 max 1.43262e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14326190
Ave neighs/atom = 49.743715
Neighbor list builds = 34
Dangerous builds = 0
reset_timestep 0
region 1 block 30 211.915 30 249.339 EDGE EDGE units box
group lower region 1
171980 atoms in group lower
group mobile subtract all lower
116020 atoms in group mobile
timestep 0.05
region surround block 60 181.915 60 239.339 EDGE EDGE units box
group nebatoms region surround
93940 atoms in group nebatoms
group nonneb subtract all nebatoms
194060 atoms in group nonneb
fix 1 lower setforce 0.0 0.0 0.0
fix 2 nebatoms neb 1.0 parallel ideal
thermo 100
min_style quickmin
neb 0 0.5 10000 10000 100 final final_sorted.hop2
------------------------------------input file end------------------------------------------
mpirun -np 8 lmp -partition 8x1 -in in.neb