Did I not assign all atoms ???

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1

Hello

I have a simulation box that I exert minimization on it.
Somewhere in my program I need to restart it so I use
write_restart and read_restart commands.
In some simulation box sizes I get an error

“Did not assign all atoms correctly”.

I’ve checked this error in Manual and as you know there is written:

“Atoms read in from a data file were not assigned correctly to processors.
This is likely due to some atom coordinates being outside a non−periodic simulation box.”

Please tell me why my program just gives this error for some simulation box sizes and not all.
Moreover there is written “This is likely due to …” i.e. it’s not decisively the reason.
Could it be due to something else and if no how can I work it out?
For your reference I have put the last lines of log here:

clear
read_restart restart.equil
triclinic box = (0.237391 0.235843 0.237277) to (80.7626 80.7642 80.7627) with tilt (0 0 0)
1 by 1 by 1 processor grid
31496 atoms
ERROR: Did not assign all atoms correctly

Thank You.

2

Did you change the boundary settings before reading the restart file?
Otherwise, this shouldn't normally happen from a restart file.
The message below is for data files.

Steve

3

No, the boundary is periodic and I didn't change it.
Program is run correctly while for some box sizes this error comes up.

These are the scripts that make and read restart file:

# Write restart
write_restart restart.equil

Somewhere else later in program
# Reset box and simulation parameters
clear
read_restart restart.equil

4

No, the boundary is periodic and I didn't change it.
Program is run correctly while for some box sizes this error comes up.

These are the scripts that make and read restart file:

# Write restart
write_restart restart.equil

Somewhere else later in program
# Reset box and simulation parameters
clear
read_restart restart.equil

this is totally useless.

you have to post a _complete_ set of inputs
that can be used directly as is.

axel.