diff --git a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx index c4fc40596d..585a2956df 100755 --- a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx +++ b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx @@ -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