I need to trace the trajectory of a group of atoms in xyz dump. Therefore I desided to change the “type” atribute of the chosen group.
To determine the amount of influenced atom I created next script. Please, check the amount of “type 1” atoms before and after the chahging the property.
Do I make something wrong or misinterpret the “set” command?
Thank you for your time.
=================INPUT=====================
units real
atom_style atomic
read_restart …/test_1m_minimize/1.restart
reset_timestep 0
group Xe1 type 1 #<—check the starting amount
group Xe1 delete
velocity all create 600 87287
fix f_nve all nve
region hot block -10 10 -10 10 140 150 units box
group hot_temp region hot
set group hot_temp type 3 #<—assign the new type
group Xe3 type 3 #<—check amount of type 3 atoms
group Xe type 1 #<—check amount of type 1 atoms
group Xe union hot_temp #<—check amount of type 1 & 3 atoms altogether
=================OUTPUT====================
LAMMPS (12 Aug 2013)
units real
atom_style atomic
read_restart …/test_1m_minimize/1.restart
WARNING: Restart file used different # of processors (…/read_restart.cpp:517)
orthogonal box = (-150 -150 -150) to (150 150 225)
1 by 1 by 1 MPI processor grid
1568033 atoms
group Xe1 type 1
1244812 atoms in group Xe1
group Xe1 delete
velocity all create 600 87287
fix f_nve all nve
region hot block -10 10 -10 10 140 150 units box
group hot_temp region hot
174 atoms in group hot_temp
set group hot_temp type 3
174 settings made for type
group Xe3 type 3
174 atoms in group Xe3
group Xe type 1
1244812 atoms in group Xe
group Xe union hot_temp
1244812 atoms in group Xe