Tutorial Guide for Running Parallelization-based Software in Cheaha

.vscode/markdown.code-snippets

@@ -21,6 +21,15 @@
     ],
     "description": "Disables warning Markdown Lint MD046 for the selected block."
   },
+  "Disable Markdown Lint MD045 for a DrawIO Diagram": {
+    "prefix": "md045 disable",
+    "body": [
+      "<!-- markdownlint-disable MD045 -->",
+      "$TM_SELECTED_TEXT",
+      "<!-- markdownlint-enable MD045 -->"
+    ],
+    "description": "Disables warning Markdown Lint MD045 for the selected DrawIO Diagram."
+  },
   "Stub Page": {
     "prefix": "stub",
     "body": [

build_env.yml

@@ -31,6 +31,7 @@ dependencies:
   - conda-forge::yaml=0.2.5
   - conda-forge::yamllint=1.37.1
   - pip:
+      - mkdocs-drawio==1.11.2
       - mkdocs-gen-files==0.5.0
       - mkdocs-glightbox==0.3.7
       - mkdocs-git-revision-date-localized-plugin==1.2.6

docs/cheaha/software/res/parallelism_gromacs_cpu.csv

@@ -0,0 +1,8 @@
+"tmpi","omp","Execution Time","Speedup"
+"1","1","5372.63","1"
+"1","24","349.95","15.35"
+"2","12","401.09","13.39"
+"4","6","370.49","14.50"
+"6","4","354.50","15.16"
+"12","2","346.44","15.51"
+"24","1","323.80","16.59"

docs/cheaha/software/res/parallelism_gromacs_gpu.csv

@@ -0,0 +1,5 @@
+"GPU","tmpi","omp","Execution Time","Speedup","Partition"
+"1","1","1","230.62","23.30","amperenodes"
+"2","1","1","230.30","23.33","amperenodes"
+"1","1","1","337.53","15.92","pascalnodes"
+"2","1","1","346.84","15.49","pascalnodes"

docs/cheaha/software/res/parallelism_gromacs_gpu_hybrid.csv

@@ -0,0 +1,9 @@
+"GPU","tmpi","omp","Execution Time","Speedup","Partition"
+"1","1","2","144.95","37.07","amperenodes"
+"1","1","4","92.87","57.85","amperenodes"
+"2","2","2","270.63","19.85","amperenodes"
+"2","2","4","167.00","32.17","amperenodes"
+"1","1","2","222.63","24.13","pascalnodes"
+"1","1","4","176.62","30.42","pascalnodes"
+"2","2","2","416.54","12.90","pascalnodes"
+"2","2","4","261.52","20.54","pascalnodes"

docs/cheaha/tutorial/images/parallelism_serial_execution.drawio

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docs/cheaha/tutorial/index.md

@@ -7,3 +7,10 @@ Have you encountered problems while using Anaconda on Cheaha? We have provided t
 Below is a list of Tutorials we currently have Using Anaconda on Cheaha;
 
 1. Using PyTorch and TensorFlow with Anaconda on Cheaha, click [here.](../tutorial/pytorch_tensorflow.md)
+
+## Getting Started With Parallelism on Cheaha
+
+The tutorial covers usage of the following parallelization-based software installed in Cheaha. To use parllelization based software on Cheaha, [click here](./parallelism.md).
+
+1. [Gromacs](https://www.gromacs.org/):  Used for High-performance molecular dynamics and analysis.
+1. [Quantum Expresso](https://www.quantum-espresso.org/): Used for electronic-structure calculations and materials modeling.