Dear all
I am getting this error message, i
ERROR on proc 0: Cannot open input script latpar (…/input.cpp:834)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Lattice parameter is decided by plotting energy values at
various lattice spacing.
log Fe10Zr.lammps
variable y equal 2.80
label iterations
atom_style atomic
units metal
boundary p p p
lattice bcc $y
region box block 0 10 0 10 0 10
create_box 2 box
create_atoms 1 box
set group all type/fraction 2 0.10 34245535
pair_style eam/alloy
pair_coeff * * …/…/potentials/FeZr.set Fe Zr
timestep 0.001
velocity all create 298.0 1234567
min_style cg
minimize 10e-10 10e-10 50000 50000
thermo_style custom step temp pe ke etotal press pxx vol
thermo 100
thermo_modify lost ignore
fix 1 all npt temp 298.0 298.0 1 iso 0 0 1
run 30000
variable e equal pe
fix 2 all ave/time 1 1000 5000 v_e
run 20000
variable t equal f_2
print “The current lattice parameter value is $y”
print “The current potential energy value is $t”
variable y equal $y+0.01
clear
if “$y <= 3.0” then “jump latpar iterations”