From 47649ff50f3ab81e702e9866dca45945b5e8dd77 Mon Sep 17 00:00:00 2001 From: Abdo <ershadinia_abdoreza@physics.sharif.edu> Date: Thu, 6 Jul 2017 15:35:06 +0900 Subject: [PATCH] some edits to make examples more illustrative. --- examples/USER/misc/ees/Data_region | 12 ++++++------ examples/USER/misc/ees/README | 8 ++++---- examples/USER/misc/ees/in.fix_wall | 10 +++++----- examples/USER/misc/ees/in.fix_wall_region | 10 +++++----- 4 files changed, 20 insertions(+), 20 deletions(-) diff --git a/examples/USER/misc/ees/Data_region b/examples/USER/misc/ees/Data_region index 1b3dc65dde..e48c5342d0 100644 --- a/examples/USER/misc/ees/Data_region +++ b/examples/USER/misc/ees/Data_region @@ -8,9 +8,9 @@ Atoms atom-ID atom-type ellipsoidflag density x y z -1 1 1 1 5 30 30 -2 1 1 1 30 5 30 -3 1 1 1 30 30 5 +1 1 1 1 10 30 30 +2 1 1 1 30 10 30 +3 1 1 1 30 30 10 Ellipsoids @@ -22,7 +22,7 @@ atom-ID shapex shapey shapez quatw quati quatj quatk Velocities -1 1.3 0 0 1 0 5 -2 0 .2 0 .1 3 0 -3 0 0 .9 .5 5 1 +1 1.3 0 0 0 0 50 +2 0 .5 0 .1 3 10 +3 0 0 .9 .5 61 1 diff --git a/examples/USER/misc/ees/README b/examples/USER/misc/ees/README index 4eb40665a3..9f4cb4f159 100644 --- a/examples/USER/misc/ees/README +++ b/examples/USER/misc/ees/README @@ -1,13 +1,13 @@ -Here one may find simple examples that show how to use "fix wall/ess" and "fix wall/region/ess" commands. +Here one may find simple examples showing how "fix wall/ess" and "fix wall/region/ess" work. --in.fix_wall_region: - This input file uses Data_region file to setup a system of three particles colliding with a + This input uses "Data_region" to setup a system of three particles colliding with a cubic region which its walls interact with particle with EES potential. To find out details of how to set parameters of "fix wall/region/ees" see documentaion. --in.fix_wall - This input file uses Data_wall to confine a ellipsoidal particle between two EES walls to - show how to use "fix wall/ees" command. For more details lookup LAMMPS's documentation. + This input uses "Data_wall" to confine a ellipsoidal particle between two EES walls. + For more details lookup LAMMPS's documentation under "fix wall/ess" command. diff --git a/examples/USER/misc/ees/in.fix_wall b/examples/USER/misc/ees/in.fix_wall index 6ea3b67d3b..d0306bea63 100644 --- a/examples/USER/misc/ees/in.fix_wall +++ b/examples/USER/misc/ees/in.fix_wall @@ -1,4 +1,4 @@ - +log log_substrate units lj atom_style ellipsoid boundary p p f @@ -7,7 +7,7 @@ read_data Data_wall pair_style resquared 1 pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1 #------------------------------------# -timestep 0.0001 +timestep 0.0002 #------------------------------------# compute temp all temp/asphere @@ -18,7 +18,7 @@ fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10 thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1] -fix NVT all nve/asphere +fix NVE all nve/asphere #------------------------------------# compute qw all property/atom quatw compute qi all property/atom quati @@ -26,6 +26,6 @@ compute qj all property/atom quatj compute qk all property/atom quatk #------------------------------------# thermo 500 -dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk -run 2000 +dump 1 all custom 1000 dump_substrate id type x y z c_qw c_qi c_qj c_qk +run 40000 diff --git a/examples/USER/misc/ees/in.fix_wall_region b/examples/USER/misc/ees/in.fix_wall_region index 655fb6e724..fb16f23481 100644 --- a/examples/USER/misc/ees/in.fix_wall_region +++ b/examples/USER/misc/ees/in.fix_wall_region @@ -1,4 +1,4 @@ - +log log_region units lj atom_style ellipsoid boundary p p p @@ -9,7 +9,7 @@ region the_wall block 20. 40. 20. 40. 20. 40. side out pair_style resquared 1 pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1 #------------------------------------# -timestep 0.0001 +timestep 0.0005 #------------------------------------# fix EES_block all wall/region/ees the_wall 10. 1. 20 @@ -17,7 +17,7 @@ fix EES_block all wall/region/ees the_wall 10. 1. 20 thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3] -fix NVT all nve/asphere +fix NVE all nve/asphere #------------------------------------# compute qw all property/atom quatw compute qi all property/atom quati @@ -25,6 +25,6 @@ compute qj all property/atom quatj compute qk all property/atom quatk #------------------------------------# thermo 500 -#dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk -run 2000 +dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk +run 50000 -- GitLab