cleanup

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