#-------------------------------------------------------------------------------
# Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs
#             Temperature 298.2 K
#-------------------------------------------------------------------------------

# Fix shake is needed for water in pcff+
fix			shaken all shake .0001 20 50000 a 2 b 2
       0 = # of size 2 clusters
       0 = # of size 3 clusters
       0 = # of size 4 clusters
    2812 = # of frozen angles
  find clusters CPU = 0.001 seconds

reset_timestep		0
thermo_style		custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo			${Nthermo}
thermo			0
fix			1 movable nvt temp 298.2 298.2 100 drag 0.0
fix			2 movable ave/time 1 300000 300000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_averages.txt off 1
fix			3 movable ave/time 300  1     300 v_time  c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.5_instantaneous.txt
restart 		3000000 2.5.restart
dump 			sci all custom 300000 2.5.xyz id mol type q xs ys zs
compute   		group_1 subset_Layer1 group/group subset_Layer2 pair yes kspace yes
fix       		group_1 all ave/time 1 100 100 c_group_1 file 2.5_GroupInteractions_Layer1_Layer2_1.out
compute   		group_2 subset_Layer1 group/group subset_Layer2 pair yes kspace no
fix       		group_2 all ave/time 1 100 100 c_group_2 file 2.5_GroupInteractions_Layer1_Layer2_2.out
compute   		group_3 subset_Layer1 group/group subset_Layer2 pair no kspace yes
fix       		group_3 all ave/time 1 100 100 c_group_3 file 2.5_GroupInteractions_Layer1_Layer2_3.out
compute  		chunk_4 subset_Li_1 chunk/atom bin/1d z lower 1.0 units box
ERROR: Compute chunk/atom for triclinic boxes requires units reduced (../compute_chunk_atom.cpp:358)
Last command: compute  		chunk_4 subset_Li_1 chunk/atom bin/1d z lower 1.0 units box