diff --git a/tutorial1/initial.lmp b/tutorial1/initial.lmp index d8eec81..46473a4 100644 --- a/tutorial1/initial.lmp +++ b/tutorial1/initial.lmp @@ -24,6 +24,8 @@ compute eng all pe/atom compute eatoms all reduce sum c_eng # 4) Monitoring +compute eng all pe/atom +compute eatoms all reduce sum c_eng thermo 10 thermo_style custom step pe c_eatoms press lx ly lz diff --git a/tutorial1/shifted.lmp b/tutorial1/shifted.lmp index aa2340a..000a17a 100644 --- a/tutorial1/shifted.lmp +++ b/tutorial1/shifted.lmp @@ -39,7 +39,7 @@ minimize 1.0e-12 1.0e-12 10000 100000 variable ncell equal 4 variable a0 equal lx/v_ncell variable ecoh equal pe/count(all) -print "----------------------------------------------------" +print "------- EAM: Al_zhou.eam.alloy ---------------------" print "Number of atoms = $(count(all))" print "Equilibrium a0 (Ang) = ${a0}" print "Cohesive energy (eV) = ${ecoh}" diff --git a/tutorial1/solution/metals-fcc-0.0-0.png b/tutorial1/solution/metals-fcc-0.0-0.png deleted file mode 100644 index fea9be6..0000000 Binary files a/tutorial1/solution/metals-fcc-0.0-0.png and /dev/null differ diff --git a/tutorial1/solution/metals-fcc-0.25-0.png b/tutorial1/solution/metals-fcc-0.25-0.png deleted file mode 100644 index 14b8ae9..0000000 Binary files a/tutorial1/solution/metals-fcc-0.25-0.png and /dev/null differ diff --git a/tutorial1/solution/metals-fcc-0.png b/tutorial1/solution/metals-fcc-0.png new file mode 100644 index 0000000..36b4cc3 Binary files /dev/null and b/tutorial1/solution/metals-fcc-0.png differ diff --git a/tutorial1/solution/render.lmp b/tutorial1/solution/render.lmp index cf5451e..648de57 100644 --- a/tutorial1/solution/render.lmp +++ b/tutorial1/solution/render.lmp @@ -4,10 +4,10 @@ # By Simon Gravelle, Mark A. Tschopp, Jacob R. Gissinger, and Axel Kohlmeyer # Tutorial 1: Generate figures. Use the "Run->Set Variables dialog to change "o" to 0.25 -variable o index 0.0 - units metal -lattice fcc 4.049 origin $o $o $o + +# adjust origin as desired +lattice fcc 4.049 origin 0.25 0.25 0.25 region box block 0 4 0 4 0 4 create_box 1 box create_atoms 1 box @@ -15,8 +15,9 @@ create_atoms 1 box pair_style eam/alloy pair_coeff * * Al_zhou.eam.alloy Al -dump viz all image 1 metals-fcc-${o}-*.png element type & +dump viz all image 1 metals-fcc-*.png element type & view 60 -40 zoom 1.2 box yes 0.028 size 1200 1200 & adiam 2.6 shiny 0.15 ssao yes 4539 0.5 fsaa yes dump_modify viz backcolor white boxcolor midnightblue + run 0 post no diff --git a/tutorial4/solution/dimer-1x1.png b/tutorial4/solution/dimer-1x1.png new file mode 100644 index 0000000..7ba8b29 Binary files /dev/null and b/tutorial4/solution/dimer-1x1.png differ diff --git a/tutorial4/solution/dimer-2x1.png b/tutorial4/solution/dimer-2x1.png new file mode 100644 index 0000000..ca633c2 Binary files /dev/null and b/tutorial4/solution/dimer-2x1.png differ