cleaned tutorial 7 - redo figures

Author: simongravelle

figures/GCMC-cracked.png

@@ -0,0 +1,21 @@
+
+units metal
+boundary p p p
+atom_style full
+pair_style vashishta
+neighbor 1.0 bin
+neigh_modify delay 1
+
+read_data generate.data
+
+pair_coeff * * SiO.1990.vashishta Si O
+
+dump viz all image 250 myimage-*.ppm type type &
+  shiny 0.1 box no 0.01 view 180 90 zoom 3.0 size 1800 600
+dump_modify viz backcolor white &
+  acolor Si yellow adiam Si 2.5 &
+  acolor O red adiam O 2
+
+thermo 250
+thermo_style custom step temp etotal vol density
+

figures/GCMC-generate.png

@@ -10,17 +10,21 @@ read_data generate.data
 
 pair_coeff * * SiO.1990.vashishta Si O
 
-dump viz all image 200 myimage-*.ppm type type &
-  shiny 0.1 box no 0.01 view 180 90 zoom 1.6 size 1000 650
-dump_modify viz backcolor white acolor Si yellow &
-  adiam Si 2.5 acolor O red adiam O 2
+dump viz all image 250 myimage-*.ppm type type &
+  shiny 0.1 box no 0.01 view 180 90 zoom 3.4 size 1700 700
+dump_modify viz backcolor white &
+  acolor Si yellow adiam Si 2.5 &
+  acolor O red adiam O 2
 
-thermo 200
-thermo_style custom step temp etotal vol lx ly lz
+thermo 250
+thermo_style custom step temp etotal vol density
 
 timestep 0.001
 fix nvt1 all nvt temp 300 300 0.1
 fix mydef all deform 1 x erate 0.015
 run 20000
+unfix mydef
+
+run 5000
 
 write_data cracking.data