corrected tutorial 7

Author: simongravelle

files/tutorial7/solution/free-sampling.dat

@@ -0,0 +1,54 @@
+# Chunk-averaged data for fix myac and group all
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount density/number
+2000000 50 200.00000000000003
+  1 -49 5.69915 0.000949858
+  2 -47 5.4982 0.000916367
+  3 -45 5.32855 0.000888092
+  4 -43 5.41055 0.000901758
+  5 -41 5.3636 0.000893933
+  6 -39 5.30235 0.000883725
+  7 -37 5.3703 0.00089505
+  8 -35 5.2055 0.000867583
+  9 -33 5.22545 0.000870908
+  10 -31 5.2985 0.000883083
+  11 -29 5.1786 0.0008631
+  12 -27 5.04815 0.000841358
+  13 -25 4.99715 0.000832858
+  14 -23 4.81415 0.000802358
+  15 -21 4.7467 0.000791117
+  16 -19 4.6744 0.000779067
+  17 -17 4.6556 0.000775933
+  18 -15 4.3582 0.000726367
+  19 -13 3.65155 0.000608592
+  20 -11 1.9337 0.000322283
+  21 -9 0.25315 4.21917e-05
+  22 -7 0.10885 1.81417e-05
+  23 -5 0.1126 1.87667e-05
+  24 -3 0.11675 1.94583e-05
+  25 -1 0.1013 1.68833e-05
+  26 1 0.10905 1.8175e-05
+  27 3 0.1177 1.96167e-05
+  28 5 0.12105 2.0175e-05
+  29 7 0.12405 2.0675e-05
+  30 9 0.24035 4.00583e-05
+  31 11 1.9057 0.000317617
+  32 13 3.69235 0.000615392
+  33 15 4.46135 0.000743558
+  34 17 4.7479 0.000791317
+  35 19 4.9579 0.000826317
+  36 21 5.09875 0.000849792
+  37 23 5.2203 0.00087005
+  38 25 5.36995 0.000894992
+  39 27 5.40725 0.000901208
+  40 29 5.3136 0.0008856
+  41 31 5.32625 0.000887708
+  42 33 5.4165 0.00090275
+  43 35 5.51355 0.000918925
+  44 37 5.46145 0.000910242
+  45 39 5.37015 0.000895025
+  46 41 5.4601 0.000910017
+  47 43 5.4684 0.0009114
+  48 45 5.46425 0.000910708
+  49 47 5.55965 0.000926608
+  50 49 5.61945 0.000936575

files/tutorial7/solution/free-sampling.ipynb

@@ -116,7 +116,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 221,
+   "execution_count": null,
    "id": "72dc5ab9",
    "metadata": {},
    "outputs": [
@@ -131,7 +131,7 @@
    "source": [
     "profile = np.loadtxt(\"free-sampling.dat\", skiprows=4)\n",
     "\n",
-    "R = 8.31446 # J⋅K−1⋅mol−1\n",
+    "R = 8.31446 # J⋅K-1⋅mol-1\n",
     "T = 119.8 # K\n",
     "x_md = profile.T[1]\n",
     "rho_md = profile.T[3]\n",

files/tutorial7/solution/free-sampling.lmp

@@ -35,7 +35,7 @@ variable n_center equal count(all,mymes)
 thermo_style custom step temp etotal v_n_center
 thermo 2000
 
-dump viz all image 50000 myimage-*.ppm type type &
+dump viz all image 5000 myimage-*.ppm type type &
     shiny 0.1 box yes 0.01 view 180 90 zoom 6 size 1600 500 fsaa yes
 dump_modify viz backcolor white acolor 1 cyan adiam 1 3 boxcolor black