added mixing graph

simongravelle · simongravelle · commit 3f5f0f73fd5c · 2024-09-21T19:13:35.000+02:00
diff --git a/dependencies/.github b/dependencies/.github
@@ -1 +1 @@
-Subproject commit fc97da5b0e3becddb3646851b7da2701b0bc8f4c
+Subproject commit 2b1f5b25925c570a867757ce43cb0c0a62f1761f
diff --git a/figures/REACT-mixing.png b/figures/REACT-mixing.png
diff --git a/files/pyplot-perso b/files/pyplot-perso
@@ -1 +1 @@
-Subproject commit 2b1b2aac9eb1c3d496d9b366f0f7e3f737e7c0b6
+Subproject commit 0cedb1cb38658e2d69aaa6c5e2b8401f1559ce5f
diff --git a/files/tutorial8/mixing.ipynb b/files/tutorial8/mixing.ipynb
diff --git a/files/tutorial8/mixing.log b/files/tutorial8/mixing.log
@@ -149,8 +149,7 @@ Setting up Verlet run ...
   Current step  : 0
   Time step     : 1
 Per MPI rank memory allocation (min/avg/max) = 53 | 53 | 53 Mbytes
-   Step          Temp          PotE      1000   289.56875      51879.291      54780.337     -184.87885      0.17640177   
-ng         TotEng         Press         Density    
+   Step          Temp          PotEng         TotEng         Press         Density    
          0   300            49825.43       52830.981      492.00401      0.12282015   
       2000   301.09845      51720.389      54736.945      180.68344      0.23065719   
       3000   301.51859      51395.529      54416.294      61.066418      0.28926638   
diff --git a/lammps-tutorials.tex b/lammps-tutorials.tex
@@ -4100,6 +4100,16 @@ \subsubsection{Creating the system}
 write_data cnt-nylon-mix.data
 \end{verbatim}
 }
+As the time progresses, the density $\rho$ of the system progressively
+converges toward an equilibrium value $\rho \approx 1.3$\,g/cm$^3$
+(Fig.\,\ref{fig:evolution-density}).
+
+\begin{figure}
+\centering
+\includegraphics[width=\linewidth]{REACT-mixing}
+\caption{Evolution of the system density $\rho$ during equilibration.}
+\label{fig:evolution-density}
+\end{figure}
 
 \subsubsection{Atom maps and molecule templates}
 
