Bug Report on the log file

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Hi lammps users

I ran a simple, but huge, simulation for 100,000 water molecules in NPT for only 1 ps. All files are attached.

The simulation was conducted for 1000 time steps.
Everything seems fine, however, the log file shows data from 33th to 1033th steps. What’s the reasoning?

Is there any BUG? or my code is wrong?

Many thanks in advance.

log.lammps (129 KB)

in.water (1.08 KB)

2

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Hi lammps users

I ran a simple, but huge, simulation for 100,000 water molecules in NPT
for only 1 ps. All files are attached.

The simulation was conducted for 1000 time steps.
Everything seems fine, however, the log file shows data from *33th *to
*1033th* steps. What's the reasoning?

Is there any BUG? or my code is wrong?

​no, this is not a bug. this is the documented behavior, so your *thinking*
is wrong. you did 33 steps of minimization and *then* 1000 steps of MD.
thus the MD started at step 33 and continued to step​ 1033.
this is all like it should be. if you don't like this kind of counting, you
can reset the time step number with the reset_timestep command.

axel.