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Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time

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Trung Nguyen
2023-03-07 11:51:14 -06:00
parent 353e0820e3
commit 9e57bedea2
3 changed files with 651 additions and 2572 deletions
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3213
examples/PACKAGES/dielectric/data.sphere
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examples/PACKAGES/dielectric/in.nopbc
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@ -18,7 +18,7 @@ read_data ${data}
group interface type 1
group ions type 2 3
pair_style lj/cut/coul/cut/dielectric 1.122 20.0
pair_style lj/cut/coul/cut/dielectric 1.122 12.0
pair_coeff * * 1.0 1.0
pair_coeff 1 1 0.0 1.0
@ -27,7 +27,7 @@ neigh_modify one 5000
#compute ef all efield/atom
#dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
#
#dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
#dump_modify 1 sort id
fix 1 ions nve