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


if “$y <= 3.0” then “jump latpar iterations”

Dear all

I am getting this error message, i

if you are getting an error message, then very likely for a very good reason.
you will need to debug your script. the error message is a good hint
and should get you started.


The last line of your script is trying to open a new file latpar,
which apparently it can’t find or can’t open.