#------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.7 0 2.7 ERROR: Could not find compute group ID (../compute.cpp:57) Last command: compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.7 0 2.7