update to upstream

This commit is contained in:
Axel Kohlmeyer
2021-05-21 16:15:31 -04:00
parent e01502d349
commit 10961b8cb6
33 changed files with 195 additions and 79 deletions

View File

@ -37,10 +37,11 @@ atom_modify first charged
kspace_style pppm/cg 0.00001
kspace_modify order 3
comm_modify mode multi
neighbor 2.0 multi
neigh_modify delay 4 every 2 check yes
comm_modify mode multi
timestep 10.0
fix 1 all nvt temp 310.0 310.0 100.0