[lammps-users] illegal langevin fix

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1

Hi all. My runs keep dying with
ERROR: Illegal fix langevin command

HEre is my input file:

dimension 3
boundary p p p
units metal
atom_style atomic

read_data data.4.halftip

LJ potentials

pair_style table spline 5000
pair_coeff 1 1 all_pots.smoothed AlAl
pair_coeff 1 2 all_pots.smoothed AlCo
pair_coeff 1 3 all_pots.smoothed AlNi
pair_coeff 2 2 all_pots.smoothed CoCo
pair_coeff 2 3 all_pots.smoothed CoNi
pair_coeff 3 3 all_pots.smoothed NiNi
pair_coeff 4 4 all_pots.smoothed AdAd
pair_coeff 1 4 all_pots.smoothed AdX
pair_coeff 3 4 all_pots.smoothed AdX
pair_coeff 2 4 all_pots.smoothed AdX

group qcfix id <> 1 6250
group qctemp id <> 6251 18750
group qcfree id <> 18751 31250
group adfree id <> 31251 32850
group adtemp id <> 32851 33810
group adfix id <> 33811 34770
group temps union qctemp adtemp

fix 1 all nve
fix 2 all langevin 0 0 0.1 239482

timestep 0.004
thermo 50

run 6250

fix 3 adfix setforce 0.0 0.0 0.0
fix 4 qcfix setforce 0.0 0.0 0.0
velocity qcfix set 0.0 0.0 0.0 units box sum no
unfix 2
fix 5 temps langevin 0 0 0.01 239482 axes 1 1 0
thermo_style custom step temp f_3[1] f_3[2] f_3[3]

velocity adfix set 0.0 -0.71 0.0 units box sum no
run 9625

velocity adfix set 0.0 0.0 0.0 units box sum no
run 8750

unfix 3
velocity adfix set 0.0 0.0 -0.1 units box sum no
fix 6 adfix setforce 0.0 0.0 NULL
dump mydump adfix custom 3500 dumps_initv vz

run 350000

It is dying on the bolded command. Am I doing something obviously wrong?

2

"axes" is no longer a supported keyword for fix langevin, or any
thermostat. Instead use it with compute temp/partial

See the howto section 4.16 on thermostatting & computing temp
for full details

Steve