further improvement of tutoria 7

Author: simongravelle

files/shared-pyplot

@@ -0,0 +1,54 @@
+# Chunk-averaged data for fix myac and group all
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount density/number
+4000000 50 200.00000000000006
+  1 -24.5 4.74 0.00948
+  2 -23.5 4.7831 0.00956619
+  3 -22.5 4.7604 0.0095208
+  4 -21.5 4.86592 0.00973184
+  5 -20.5 4.86826 0.00973651
+  6 -19.5 4.76565 0.0095313
+  7 -18.5 4.79443 0.00958886
+  8 -17.5 4.85737 0.00971473
+  9 -16.5 4.89866 0.00979732
+  10 -15.5 4.82998 0.00965996
+  11 -14.5 4.90789 0.00981579
+  12 -13.5 4.93531 0.00987062
+  13 -12.5 4.91643 0.00983286
+  14 -11.5 4.86221 0.00972442
+  15 -10.5 4.96515 0.00993031
+  16 -9.5 4.93611 0.00987222
+  17 -8.5 4.47913 0.00895826
+  18 -7.5 4.73773 0.00947546
+  19 -6.5 5.79113 0.0115823
+  20 -5.5 4.64622 0.00929243
+  21 -4.5 1.05415 0.00210829
+  22 -3.5 0.72657 0.00145314
+  23 -2.5 0.751093 0.00150219
+  24 -1.5 0.73587 0.00147174
+  25 -0.5 0.721085 0.00144217
+  26 0.5 0.736407 0.00147281
+  27 1.5 0.760687 0.00152137
+  28 2.5 0.73136 0.00146272
+  29 3.5 0.63102 0.00126204
+  30 4.5 0.936882 0.00187376
+  31 5.5 4.4201 0.0088402
+  32 6.5 5.55349 0.011107
+  33 7.5 4.67568 0.00935137
+  34 8.5 4.50497 0.00900995
+  35 9.5 4.65875 0.0093175
+  36 10.5 4.73779 0.00947558
+  37 11.5 4.78154 0.00956308
+  38 12.5 4.7601 0.0095202
+  39 13.5 4.7299 0.0094598
+  40 14.5 4.7456 0.0094912
+  41 15.5 4.7732 0.00954639
+  42 16.5 4.71844 0.00943687
+  43 17.5 4.65763 0.00931525
+  44 18.5 4.59819 0.00919637
+  45 19.5 4.739 0.009478
+  46 20.5 4.79002 0.00958004
+  47 21.5 4.76412 0.00952823
+  48 22.5 4.71521 0.00943042
+  49 23.5 4.71839 0.00943677
+  50 24.5 4.83169 0.00966339

files/tutorial7/solution/free-sampling.dat

@@ -1,7 +1,7 @@
 
 variable sigma equal 3.405
 variable epsilon equal 0.238
-variable U0 equal 2*${epsilon}
+variable U0 equal 1.5*${epsilon}
 variable dlt equal 0.5
 variable x0 equal 5.0
 
@@ -13,14 +13,10 @@ boundary p p p
 
 region myreg block −25 25 −5 5 −25 25
 create_box 1 myreg
-create_atoms 1 random 200 34134 myreg overlap 1.5 maxtry 50
+create_atoms 1 random 200 34134 myreg overlap 3 maxtry 50
 
 mass * 39.95
 pair_coeff * * ${epsilon} ${sigma}
-neigh_modify every 1 delay 4 check yes
-
-minimize 1e−4 1e−6 100 1000
-reset_timestep 0
 
 variable U atom ${U0}*atan((x+${x0})/${dlt})-${U0}*atan((x−${x0})/${dlt})
 variable F atom ${U0}/((x−${x0})^2/${dlt}^2+1)/${dlt}-${U0}/((x+${x0})^2/${dlt}^2+1)/${dlt}
@@ -43,6 +39,7 @@ run 500000
 reset_timestep 0
 
 compute cc1 all chunk/atom bin/1d x 0.0 1.0
-fix myac all ave/chunk 10 400000 4000000 cc1 density/number file density_profile.dat
+fix myac all ave/chunk 10 400000 4000000 &
+    cc1 density/number file free-sampling.dat
 
 run 4000000