diff --git a/examples/PACKAGES/local_density/benzene_water/benzene_water.localdensity.table b/examples/PACKAGES/local_density/benzene_water/benzene_water.localdensity.table index b0d63dbbbf..96630f0ccc 100644 --- a/examples/PACKAGES/local_density/benzene_water/benzene_water.localdensity.table +++ b/examples/PACKAGES/local_density/benzene_water/benzene_water.localdensity.table @@ -1,4 +1,4 @@ -# local density potentials: (B,B), (W,W), (B,W), (W,B) +# local density potentials: (B,B), (W,W), (B,W), (W,B) UNITS: real 4 500 diff --git a/examples/PACKAGES/local_density/benzene_water/benzene_water.pair.table b/examples/PACKAGES/local_density/benzene_water/benzene_water.pair.table index 348bccfa0e..d76ac0dfd8 100644 --- a/examples/PACKAGES/local_density/benzene_water/benzene_water.pair.table +++ b/examples/PACKAGES/local_density/benzene_water/benzene_water.pair.table @@ -1,4 +1,4 @@ - +# UNITS: real PairBB N 500 R 2.00000e-02 1.32500e+01 diff --git a/examples/PACKAGES/local_density/benzene_water/in.benzene_water b/examples/PACKAGES/local_density/benzene_water/in.benzene_water index 01fb3f27e5..69d39be357 100644 --- a/examples/PACKAGES/local_density/benzene_water/in.benzene_water +++ b/examples/PACKAGES/local_density/benzene_water/in.benzene_water @@ -11,7 +11,7 @@ # Initialize simulation box dimension 3 -boundary p p p +boundary p p p units real atom_style molecular @@ -32,7 +32,7 @@ pair_coeff * * local/density benzene_water.localdensity.table fix recentering all recenter 0.0 0.0 0.0 units box # Thermostat & time integration -timestep 2.0 +timestep 2.0 thermo 100 thermo_style custom temp ke pe etotal ebond eangle edihed evdwl @@ -49,14 +49,14 @@ run 5000 # Turn off recentering during production phase unfix recentering +reset_timestep 0 # Setup trajectory output -dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element -dump_modify myDump element B W -dump_modify myDump sort id +#dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element +#dump_modify myDump element B W +#dump_modify myDump sort id # Production (for realistic results, run for 10000000 steps) -reset_timestep 0 -run 1000 +run 1000 diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/in.methanol_implicit_water b/examples/PACKAGES/local_density/methanol_implicit_water/in.methanol_implicit_water index ef92fbe655..76038b2337 100644 --- a/examples/PACKAGES/local_density/methanol_implicit_water/in.methanol_implicit_water +++ b/examples/PACKAGES/local_density/methanol_implicit_water/in.methanol_implicit_water @@ -1,6 +1,6 @@ # LAMMPS input file for 50.0% methanol mole fraction solution # with 2500 methanol molecules in implicit water. -# +# # # Author: David Rosenberger, van der Vegt Group, TU Darmstadt # @@ -9,7 +9,7 @@ # Initialize simulation box dimension 3 -boundary p p p +boundary p p p units real atom_style molecular @@ -17,7 +17,7 @@ atom_style molecular pair_style hybrid/overlay table spline 500 local/density # Read molecule data and set initial velocities -read_data methanol_implicit_water.data +read_data methanol_implicit_water.data velocity all create 3.0000e+02 12142 rot yes dist gaussian # Assign potentials @@ -31,7 +31,7 @@ pair_coeff * * local/density methanol_implicit_water.localdensity.t fix recentering all recenter 0.0 0.0 0.0 units box #Thermostat & time integration -timestep 1.0 +timestep 1.0 thermo 100 thermo_style custom etotal ke pe temp evdwl @@ -52,15 +52,14 @@ run 2000 #turn off recentering during production run unfix recentering - +reset_timestep 0 #setup trajectory output -dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element -dump_modify myDump element M -dump_modify myDump sort id +#dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element +#dump_modify myDump element M +#dump_modify myDump sort id #run production (for realistic results, run for 10000000 steps) -reset_timestep 0 thermo 1000 thermo_style custom etotal ke pe temp evdwl run 10000 diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table b/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table index b9b4a082bc..af2d4304f7 100644 --- a/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table +++ b/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table @@ -1,4 +1,4 @@ -#LOCAL DENSITY POTENTIALS +#LOCAL DENSITY POTENTIALS UNITS: real 1 500 diff --git a/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.pair.table b/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.pair.table index b74fe398e8..6ec4a0a762 100644 --- a/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.pair.table +++ b/examples/PACKAGES/local_density/methanol_implicit_water/methanol_implicit_water.pair.table @@ -1,4 +1,4 @@ - +# UNITS: real PairMM N 500 R 2.00000e-02 1.50000e+01