I want LAMMPS to post-simulation calculate some atomic properties via a rerun command. I’ve simplified the script/files [below]. When I run the code in the 22Dec22 LAMMPS, it only dumps the first snapshot to the ‘nbbpots.out’ dump file, despite log.lammps saying it read all 3 snapshots. The exact same code dumps all 3 snapshots in the 29Sept21 version of LAMMPS.
Any ideas what’s wrong? I’ve tried manually setting “first 0 last 5 every 0 skip 1” in the rerun command with no change.
#LammpsScript
dimension 3
units lj
boundary p p p
atom_style full
pair_style coul/long 3.0
kspace_style pppm 1.0e-3
read_data “bNoBond.data”
mass * 1
pair_coeff * *
dielectric 1
group ell type 1
dump 4 ell custom 1 nbbpots.out id
rerun ovito.trj post yes dump x y z
#bNoBond.data
LAMMPS data file via write_data, version 29 Oct 2020, timestep = 20000000
6 atoms
5 atom types
0.0 76.7 xlo xhi
0.0 76.7 ylo yhi
0.0 76.7 zlo zhi
Atoms
2 1 1 0.5 79.2297 -9.80418 83.3879
5 1 3 0 78.7101 -10.6118 83.0376
6 1 3 0 78.5278 -11.5539 83.2242
7 1 4 0 78.3218 -12.4895 82.928
8 1 5 -1 -95.559 204.093 -523.668
10 1 1 0.5 79.8389 -9.49286 82.8393
#ovito.trj
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
6
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 7.6700000000000003e+01
0.0000000000000000e+00 7.6700000000000003e+01
0.0000000000000000e+00 7.6700000000000003e+01
ITEM: ATOMS id type xu yu zu c_orient[1] c_orient[2] c_orient[3] c_orient[4] v_shapesx v_shapesy v_shapesz
2 1 79.1845 -9.84139 83.3029 0.813214 0.145282 -0.47331 0.305867 0.75 0.5 0.75
5 3 78.7368 -10.5875 82.9065 0 0 0 0 0 0 0
6 3 78.2811 -11.475 83.2345 0 0 0 0 0 0 0
7 4 78.2911 -12.4708 83.0125 0 0 0 0 0 0 0
8 5 -95.7355 204.058 -523.62 0 0 0 0 0 0 0
10 1 79.8021 -9.47621 82.9337 -0.565752 -0.239437 0.582011 0.532783 0.75 0.5 0.75
ITEM: TIMESTEP
50
ITEM: NUMBER OF ATOMS
6
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 7.6700000000000003e+01
0.0000000000000000e+00 7.6700000000000003e+01
0.0000000000000000e+00 7.6700000000000003e+01
ITEM: ATOMS id type xu yu zu c_orient[1] c_orient[2] c_orient[3] c_orient[4] v_shapesx v_shapesy v_shapesz
2 1 79.2297 -9.80418 83.3879 0.794178 0.0549076 -0.287607 0.532493 0.75 0.5 0.75
5 3 78.7101 -10.6118 83.0376 0 0 0 0 0 0 0
6 3 78.5278 -11.5539 83.2242 0 0 0 0 0 0 0
7 4 78.3218 -12.4895 82.928 0 0 0 0 0 0 0
8 5 -95.559 204.093 -523.668 0 0 0 0 0 0 0
10 1 79.8389 -9.49286 82.8393 -0.567178 -0.163033 0.582503 0.558945 0.75 0.5 0.75
ITEM: TIMESTEP
100
ITEM: NUMBER OF ATOMS
6
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 7.6700000000000003e+01
0.0000000000000000e+00 7.6700000000000003e+01
0.0000000000000000e+00 7.6700000000000003e+01
ITEM: ATOMS id type xu yu zu c_orient[1] c_orient[2] c_orient[3] c_orient[4] v_shapesx v_shapesy v_shapesz
2 1 79.2929 -9.80052 83.3505 0.752035 -0.0301009 -0.0930571 0.651826 0.75 0.5 0.75
5 3 78.8451 -10.5954 83.2604 0 0 0 0 0 0 0
6 3 78.6649 -11.5803 83.1604 0 0 0 0 0 0 0
7 4 78.3841 -12.4837 82.8559 0 0 0 0 0 0 0
8 5 -95.4122 204.126 -523.691 0 0 0 0 0 0 0
10 1 79.833 -9.5075 82.7521 -0.663882 -0.0362366 0.50996 0.545791 0.75 0.5 0.75