Incomplete rerun on the snatshop

LAMMPS LAMMPS General Discussion
1

Dear Lammps Users,

I used rerun command for the simulation trajectory from simulation. I output the trjactory using below command.

############################
thermo 1000 ### set every time (1000 timesteps) for outputing thermodynamic info ---- for metal units, timesteps=0.001ps ------
thermo_style custom step c_T_solution v_num_oxygen_CNT ### set the style and content for printing thermodynamic data to the screen and log file
thermo_modify flush yes
dump myDump all xyz 1000 dump.xyz
dump_modify myDump element O H Na Cl C C

run 100000
write_data eqm_0.1ns.data
run 100000
write_data eqm_0.2ns.data
run 100000
write_data eqm_0.3ns.data
run 100000
write_data eqm_0.4ns.data
run 100000
write_data eqm_0.5ns.data
run 100000
write_data eqm_0.6ns.data
run 100000
write_data eqm_0.7ns.data
run 100000
write_data eqm_0.8ns.data
run 100000
write_data eqm_0.9ns.data
run 100000
write_data eqm_1.0ns.data
run 100000
########################

in the rerun script I used below script
############################
thermo 1000 ### set every time (1000 timesteps) for outputing thermodynamic info ---- for metal units, timesteps=0.001ps ------
thermo_style custom step c_T_solution v_num_oxygen_CNT ### set the style and content for printing thermodynamic data to the screen and log file
thermo_modify flush yes
dump myDump all xyz 1000 dump.xyz
#dump_modify myDump element O H Na Cl C C

rerun dump.xyz dump x y z box no format xyz
####################################

however, the rerun performed only on 4 snatshops. what is the problem?

####################################
Per MPI rank memory allocation (min/avg/max) = 11.49 | 12.03 | 12.98 Mbytes
Step c_T_solution v_num_oxygen_CNT
0 297.28763 37
1000 297.28763 38
2000 297.28763 38
3000 297.28763 38
4000 297.28763 40
Loop time of 327.139 on 62 procs for 4001 steps with 24038 atoms
########################################

2

A few things:

  • there is no such thing as a “snatshop”, you probably mean “snapshot”.
  • your post is not properly readable, because you are not quoting your input file correctly (and it seems to be incomplete). Please see the forum guidelines
  • you don’t report your LAMMPS version and platform and command line flags etc. so it is not possible to reproduce what you do.
  • the output you quote shows that rerun has processed 4001 steps (and not 4). It is difficult to see due to the badly formatted post, but it looks like you need to re-read the documentation about rerun and there specifically the information on the limitations of different file formats and how steps are processed.

I am confident that the rerun command is working as documented.