Hi! I’m trying to see the effect of a vacancy defect in an otherwise perfect aluminium cube, with increasing amounts of vacancies.
Sadly, when I use the delete_atoms command using the region containing all atoms, I get the following error message :
ERROR: Could not find delete_atoms region ID (…/delete_atoms.cpp:425)
Last command: delete_atoms porosity cube 0.1 420
Even if I try to use “all” as the region-ID, I get the same error message.
However, using the same region-ID (cube) for a fix will have no issues. I can’t find any documentation of a similar issue online and can’t understand where I have gone wrong. If you could point me towards the right direction it would be greatly appreciated.
To make sure you have all the required information, I’ve tried using the latest version as well as the latest stable version, to no avail. Bellow is the input script I’m using. Thank you very much!
suffix omp
package omp 12
variable lattconst equal 5
variable repetition equal 10
log Al_grain_30.log append
---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
---------- Create Atoms ---------------------
lattice fcc ${lattconst}
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
lattice fcc ${lattconst} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 box
replicate {repetition} {repetition} ${repetition}
---------- Define Interatomic Potential ---------------------
pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
---------- Run Minimization ---------------------
group cube type 1
delete_atoms porosity cube 0.1 420
timestep 0.001
fix 1 cube box/relax iso 0.0
thermo 100
thermo_style custom step temp enthalpy press cella cellb cellc
thermo_modify flush yes
thermo_modify norm yes
min_style cg
minimize 1e-25 1e-25 5000 10000
fix 2 cube npt temp 1000.0 1000.0 0.1 iso 1000.0 1000.0 0.1
variable iterations equal 10000
dump mydump all xyz 1000 C:\Bin\LAMMPS\Exo9[dump5.xyz](http://dump5.xyz)
run ${iterations}
print “All done!”