Dear users,
Does fix deposit warning ‘Particle deposition was unsuccessful’ mean that it was not deposited at all after Q trials or is it printed every time trials are done? I tried viewing via VMD but adatoms don’t seem to appear for some reason.
I also have a question about the ensemble to use together with fix deposit. I found some old posts on mailing list, so, do I understood correctly that NPT could be a proper choice ( I’d prefer to use it) ?
Here is my in.script:
log deposit.log
dimension 3
units real #… (Angstrom, Kcal/mol)
boundary p p p
atom_modify map array sort 0 2.0 #map array - enable index identification
atom_style charge
#-----geometry --------#
lattice fcc 4.05 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
region big prism 0 5.72756493 0 4.96021673 -4.67653718 200.0 2.86378246 0 0 units box #simulation box
region empty prism 0 5.72756493 0 4.96021673 81.0 200.0 2.86378246 0 0 side in units box #for deposition region
region bottom prism 0 5.72756493 0 4.96021673 -4.67653718 4.67653718 2.86378246 0 0 units box
create_box 2 big
create_atoms 1 region big #Al slab
region top prism 0 5.72756493 0 4.96021673 80.29611541 INF 2.86378246 0 0 units box side in # to make vacuum on top of Al
group 1 region top
delete_atoms group 1
group oxygens type 2
group frozen region bottom
mass 1 26.98
mass 2 16
replicate 12 10 1 #34 24 1 #not all work, memory allocation problems
#------------------------ settings ---------------------------------------
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
pair_style reax/c al_control
pair_coeff * * ffield.reax.Al 7 3z
compute add oxygens temp
compute_modify add dynamic yes extra 0
velocity all create 300.0 908769
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix 2 oxygens deposit 15 2 3 2465 vz -0.02 -0.01 region empty global 170.0 195.0 units box
fix 3 all npt temp 300 300 10.0 iso 0.0 0.0 100.0
fix 6 frozen setforce 0.0 0.0 0.0
thermo 5
dump mydump all atom 1 deposit.lammpstrj
timestep 0.5
run 100
write_restart deposit.
Thanks for your help.
Best,
Manana