diff --git a/examples/USER/misc/pafi/in.pafi b/examples/USER/misc/pafi/in.pafi index deba60415c..98c13cddb9 100644 --- a/examples/USER/misc/pafi/in.pafi +++ b/examples/USER/misc/pafi/in.pafi @@ -9,7 +9,7 @@ read_data pafipath.4.data fix pa NULL PafiPath ## EAM potential pair_style eam/fs -pair_coeff * * Fe_mm.eam.fs Fe +pair_coeff * * ../../../../potentials/Fe_mm.eam.fs Fe mass * 55.85 thermo 100 @@ -71,13 +71,12 @@ print """ -#unfix hp -#unfix pa -#unfix af - -#minimize 0 0 1000 1000 -#print """ -#Full minimization post-run: -#energy = ${pe} eV -#""" - +# disable fix and minimize full system +# unfix hp +# unfix pa +# unfix af +# minimize 0 0 1000 1000 +# print """ +# Full minimization post-run: +# energy = ${pe} eV +# """