diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long new file mode 100644 index 0000000000..27d7cd3167 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long @@ -0,0 +1,94 @@ +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +## Box definition +region box block 0 5 0 5 0 5 # 5x5x5 reduced dimensions +create_box 3 box # 3 species in the box + +# Random insertion of beads, number density of 3.0 +# Insert Water beads Type 1 +create_atoms 1 random 315 ${seed} box overlap 0.1 maxtry 5000 +# Insert Sodium beads Type 2 +create_atoms 2 random 30 ${seed} box overlap 0.1 maxtry 5000 +# Insert Chlorure beads Type 3 +create_atoms 3 random 30 ${seed} box overlap 0.1 maxtry 5000 + +# Define masses +mass 1 1.00000 +mass 2 1.00000 +mass 3 1.00000 + +# Define Charges +set type 1 charge 0.000 +set type 2 charge 1.000 +set type 3 charge -1.000 + +# Initiate velocities +velocity all create 1 35642 dist gaussian mom yes rot no + + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} + +# Enable long range electrostatics solver +kspace_style pppm 5e-04 + +# Define interactions without coulombic interactions +pair_coeff 1 1*3 78.0 4.5 + +# Define interactions with coulombic interactions (both beads charged) +pair_coeff 2*3 2*3 78.0 4.5 yes + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + + +#------------------------------------------------------------------------------- +# Minimize +#------------------------------------------------------------------------------- + +minimize 1e-4 1e-4 1000 1000 + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 5000 + +unfix 1 \ No newline at end of file diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index 7ec9a17eac..ef5e648571 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -1,7 +1,8 @@ // ************************************************************************** // dpd.cu // ------------------- -// Trung Dac Nguyen (ORNL) +// Eddy BARRAUD (IFPEN/Sorbonne) +// Trung Dac Nguyen (U Chicago) // // Device code for acceleration of the dpd/coul/slater/long pair style //