Dear Axel,
Yes, indeed I am. That’s the first thing I checked.
Please note - the script I sent you is exactly the same script as the ‘in.heat’ script in the examples folder except for the following line added:
minimize 1e-25 1e-25 5000 10000
As I have mentioned, the script runs fine without any error when I do not include the minimization command.
If indeed its the time steps that is causing the problem, then the script should return the same error even when I do not use the minimisation command. Also, I do not run into issues during the minimisation step. I have copied the script below for your reference.
Thanks,
Karthik
sample LAMMPS input script for thermal conductivity of liquid LJ
use fix heat to add/subtract energy from 2 regions
settings
variable x equal 10
variable y equal 10
variable z equal 20
variable rho equal 0.6
variable t equal 1.35
variable rc equal 2.5
#variable rho equal 0.85
#variable t equal 0.7
#variable rc equal 3.0
setup problem
units lj
atom_style atomic
lattice fcc ${rho}
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
pair_style lj/cut ${rc}
pair_coeff 1 1 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
minimize 1e-25 1e-25 5000 10000
velocity all create $t 87287
heat layers
region hot block INF INF INF INF 0 1
region cold block INF INF INF INF 10 11
compute Thot all temp/region hot
compute Tcold all temp/region cold
1st equilibration run
fix 1 all nvt temp $t $t 0.5
thermo 100
run 1000
velocity all scale $t
unfix 1
2nd equilibration run
fix 1 all nve
fix hot all heat 1 100.0 region hot
fix cold all heat 1 -100.0 region cold
thermo_style custom step temp c_Thot c_Tcold
thermo 1000
run 10000
thermal conductivity calculation
compute ke all ke/atom
variable temp atom c_ke/1.5
compute layers all chunk/atom bin/1d z lower 0.05 units reduced
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heat
variable tdiff equal f_2[11][3]-f_2[1][3]
fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000
thermo_style custom step temp c_Thot c_Tcold v_tdiff f_ave
run 20000