Hello Lammps Users,
I am trying to run gcmc for H2 adsorption on MOFs. But keep getting the following error:
ERROR: Fix gcmc molecule command requires that atoms have molecule attributes
since the special potential that I used only works in atomic atom_style, does anyone know how to solve this error with fix property/atom command?
Here is my input file:
LAMMPS (12 Dec 2018)
units metal
atom_style atomic
dimension 3
boundary p p p
processors * * *
read_data start.lmp
triclinic box = (0 0 0) to (21.668 21.675 21.672) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
reading atoms …
432 atoms
mass 1 26.982
mass 2 15.999
mass 3 12.011
mass 4 01.008
mass 5 01.008
mass 6 14.007
molecule gas H2.txt
Read molecule gas:
2 atoms with max type 5
1 bonds with max type 0
0 angles with max type 0
0 dihedrals with max type 0
0 impropers with max type 0
group mof type 1 2 3 4 6
432 atoms in group mof
group gas type 5
0 atoms in group gas
configuration for runs
pair_style mlip mlip.ini
pair_coeff * *
dump info
dump 1 all atom 10 dump_H2_MC.lammpstrj
GCMC
#variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix fgcmc gas gcmc 10 10 10 0 65899 300 -0.2 0.1 mol gas pressure 10.0
output
#thermo_style custom step etotal temp lx vol press
thermo 100
run 200
WARNING: Fix gcmc using full_energy option (…/fix_gcmc.cpp:487)
ERROR: Fix gcmc molecule command requires that atoms have molecule attributes (…/fix_gcmc.cpp:537)
Last command: run 200
Looking forward to the replies. Thank you so much.
Best,
Nicole Liu