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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

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This commit is contained in:
Axel Kohlmeyer
2016-06-29 07:16:27 -04:00
parent ee0d6221fc df720a4565
commit e1d589bc8d
35 changed files with 2476 additions and 366 deletions
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33
examples/USER/dpd/dpdrx-shardlow/in.dpdrx
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@ -5,7 +5,7 @@ boundary p p p
units metal # ev, ps
atom_style dpd
atom_modify map array
fix 4 all rx kinetics.dpdrx none lammps_rk4 1
fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1
lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
region box block 0 6.0 0 6.0 0.0 6.0 units lattice
@ -17,22 +17,22 @@ comm_modify mode single vel yes
mass * 222.12
#Set concentrations
set atom * d_rdx 1.00
set atom * d_h2 0.0
set atom * d_no2 0.0
set atom * d_n2 0.0
set atom * d_hcn 0.0
set atom * d_no 0.0
set atom * d_h2o 0.0
set atom * d_co 0.0
set atom * d_co2 0.0
#Set the internal temperature of the particles
set atom * dpd/theta 2065.00
set atom * d_rdx 1.00
set atom * d_h2 0.0
set atom * d_no2 0.0
set atom * d_n2 0.0
set atom * d_hcn 0.0
set atom * d_no 0.0
set atom * d_h2o 0.0
set atom * d_co 0.0
set atom * d_co2 0.0
#Set the kinetic temperature of the particles
velocity all create 2065.0 875661 dist gaussian
#Set the internal temperature of the particles
set atom * dpd/theta 2065.00
timestep 0.001
pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
@ -42,7 +42,6 @@ pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00
fix 1 all shardlow
fix 2 all nve
fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
#fix 4 all rx lammps_rk4 kinetics.dpdrx
compute dpdU all dpd
compute dpdUatom all dpd/atom
@ -57,8 +56,4 @@ thermo_modify format float %15.8f flush yes
dump 2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
dump_modify 2 sort id
restart 10 restart.dpdrx
write_data data.dpdrx.initial
run 10
write_data data.dpdrx.final
run 10