May I just elaborate. The specific error is:

ERROR: Compute used in variable between runs is not current (variable.cpp:839)

My code is:

units metal

dimension 3

boundary p p p

atom_style atomic

lattice fcc 4.05

region whole block 0 24.4224 -69.077 69.077 0 11.45512 units box

create_box 1 whole

region top block INF INF 0 69.077 INF INF units box

region bottom block INF INF -69.077 0 INF INF units box

lattice fcc 4.05 orient x 1 1 -3 orient y -3 -3 -2 orient z -11 11 0

create_atoms 1 region top

lattice fcc 4.05 orient x 1 1 3 orient y 3 3 -2 orient z -11 11 0

create_atoms 1 region bottom

group topg region top

group bottomg region bottom

pair_style eam/alloy

pair_coeff * * Al99.eam.alloy Al

delete_atoms overlap 2.0 bottomg topg

compute csym all centro/atom fcc

compute pe all pe/atom

compute pen all pe

thermo 50

thermo_style custom step lx ly lz etotal pe temp

shell mkdir STGB2

shell cd STGB2

dump 1 all cfg 25 dump_GBIndent_*.cfg id type xs ys zs c_csym c_pe fx fy fz

min_style cg

minimize 1.0e-15 1.0e-15 99999 999999

fix 1 all box/relax y 0.0 vmax 0.0001

minimize 1.0e-15 1.0e-15 10000 20000

delete_atoms overlap 1.5 topg bottomg

minimize 1e-15 1e-15 5000 10000

run 0

variable gbArea equal “lx*lz*2”

variable gbEtotal equal “c_pen-4.01678*count(all)”

variable GBE equal “v_gbEtotal/v_gbArea”

print “GB energy is ${GBE}”

shell mkdir Dump

shell cd Dump

displace_atoms topg move 0.7632 - 0.8634625 0 units lattice

delete_atoms overlap 0.1 topg botg

minimize 1e-15 1e-15 5000 10000