git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15225 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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