diff --git a/examples/charmmfsw/in.charmmfsw b/examples/charmmfsw/in.charmmfsw index 2483596556..f1e3f05121 100644 --- a/examples/charmmfsw/in.charmmfsw +++ b/examples/charmmfsw/in.charmmfsw @@ -1,13 +1,8 @@ -#echo screen -#variable dcdfreq index 5000 -#variable outputname index step5_production -#variable inputname index step4.1_equilibration - # charmmfsw example generated by https://charmm-gui.org/ # from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN) # # Dependencies: packages MOLECULE / KSPACE / RIGID -# To test with KOKKOS, use -sf kk +# To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw units real boundary p p p @@ -29,14 +24,9 @@ fix cmap all cmap charmmff.cmap fix_modify cmap energy yes read_data data.charmmfsw.gz fix cmap crossterm CMAP -#variable laststep file ${inputname}.dump -#next laststep -#read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native - neighbor 2 bin neigh_modify delay 5 every 1 -#include restraints/constraint_angletype fix 1 all shake 1e-6 500 0 m 1.008 a 142 fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0