# test script for fix mol/swap
# initial system is 50/50 chains of type 1 and type 2
# b/c epsilon12 is set to 1.1 (stronger than 1/1 or 2/2) the
#   system will go to equilibrium as mostly one type or the other
# fix mol/swap helps this happen quickly
# see the last 2 columns of thermo output for counts of 2 chain types

units              lj
atom_style         angle
neighbor           0.36 bin
neigh_modify       delay 0

pair_style         lj/cut 1.1224620483
bond_style         fene
angle_style        cosine
special_bonds      lj 0.0 1.0 1.0

read_data          data.bead

pair_coeff         * * 1.0 1.0 1.1224620483
pair_coeff         1 2 1.1 1.0 1.1224620483
bond_coeff         1 30.0 1.5 1.0 1.0
angle_coeff        1 1.500
pair_modify        shift yes

variable           vt1 atom type==1
variable           vt2 atom type==2
group              g1 dynamic all var vt1 every 100
group              g2 dynamic all var vt2 every 100
variable           count1 equal count(g1)
variable           count2 equal count(g2)

timestep           0.010

fix                1 all langevin 1.0 1.0 100.0 702547
fix                2 all nve
fix                3 all mol/swap 100 1 1 2 482794 1.0

compute            p all pressure thermo_temp
thermo             1000
thermo_style       custom step temp etotal press f_3[1] f_3[2] v_count1 v_count2

run                50000