Hi all,
I am trying to simulate SiO with Lammps with the Reaxff potential, with the long range correction. For that I had to use the "ffield.reax.lg" file as one of my input files.
But I always get an error message:
Warning: inconsistent vdWaals-parameters
Force field parameters for element X
indicate shielding without inner wall, but earlier
atoms indicate different vdWaals-method.
This may cause division-by-zero errors.
Keeping vdWaals-setting for earlier atoms.
Warning: inconsistent vdWaals-parameters
Force field parameters for element X
indicate shielding without inner wall, but earlier
atoms indicate different vdWaals-method.
This may cause division-by-zero errors.
Keeping vdWaals-setting for earlier atoms.
[and so on...]
Maybe somabody can help me?
I thought it is just a warning and there just "might be" division by zero: Maybe there is a command which could just turn off this warning and let LAMMPS simulate anyway..? Maybe it wont have to divide by zero?
I dont know if it is helpfull, but i put my input script at the end of this mail.
Best regards,
Jane Oeljeschläger
Here is my Input file:
# Initialization:
units real
boundary p p p
atom_style charge
# Atom definition:
read_data readin.rdx
velocity all create 3000.0 49284459 rot yes dist gaussian
# Force fields:
pair_style reax/c NULL lgvdw yes
pair_coeff * * ffield.reax.lg 6 3
# Settings
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
timestep 0.25
# Fixes:
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix 1 all nve
fix 2 all temp/berendsen 3000.0 3000.0 100.0
fix 3 all reax/c/bonds 20000 bonds.NVT.txt
# Output:
thermo 100
thermo_modify format float %15.14g
thermo_style custom step temp press pe etotal ebond eangle vol lx ly lz
dump 1 all xyz 20000 dump.NVT.reax.rdx
dump 2 all atom 20000 dump.NVT.vmd.lammpstrj
run 1000000
unfix 1
unfix 2
unfix 3
fix 4 all nvt temp 3000.0 3000.0 100.0
fix 5 all press/berendsen iso 1.0 1.0 1000.0
fix 6 all reax/c/bonds 20000 bonds.NPTBerendsen.txt
thermo 100
thermo_modify format float %15.14g
thermo_style custom step temp press pe etotal ebond eangle vol lx ly lz
dump 3 all xyz 20000 dump.NPTBerendsen.reax.rdx
dump 4 all atom 20000 dump.NPTBerendsen.vmd.lammpstrj
run 1000000
unfix 4
unfix 5
unfix 6
fix 7 all npt temp 3000.0 3000.0 100.0 iso 1.0 1.0 1000.0
fix 8 all reax/c/bonds 20000 bonds.NPT.txt
thermo 100
thermo_modify format float %15.14g
thermo_style custom step temp press pe etotal ebond eangle vol lx ly lz
dump 5 all xyz 20000 dump.NPT.reax.rdx
dump 6 all atom 20000 dump.NPT.vmd.lammpstrj
run 7000000