mps readme file

Examples/MPS/README.md

@@ -0,0 +1,43 @@
+# NVIDIA-MPS
+* MPS starts for **Multi-Process Service**
+* Read more about this [here](https://docs.nvidia.com/deploy/mps/)
+
+# What does it do?
+* a single GCMC simulation may not fully utilize a GPU card
+    * :memo: use `nvidia-smi` command to check GPU usage
+* Using MPS, you can run multiple GCMC simulations (processes) on the same GPU card to **improve utility**
+
+# How to use?
+
+* Start with the MPS Example (here in this folder!)
+```
+chmod 777 mps_run start_as_root.sh stop_as_root.sh
+./mps_run
+```
+* You can open `mps_run` and take a look:
+```
+#!/bin/bash
+runs=3
+currentdir=$(pwd)
+
+./start_as_root.sh
+
+for ((i = 0; i < $runs; i++)); do
+  echo  $i
+  mkdir $i
+  cp $currentdir/*.def $i/; cp $currentdir/simulation.input $i/; cp $currentdir/*.cif $i/
+  cd $currentdir/$i
+  sed -i 's/xxx/'$i'/g' simulation.input
+  ../../../src_clean/nvc_main.x > result &
+  cd ../
+done
+
+wait
+
+./stop_as_root.sh
+```
+* The process goes like the following:
+    1. start the MPS daemon
+    2. create `3` folders, generate input files in each of them, and run them
+    3. once every simulation is done, shut down the MPS daemon
+* :memo: NOTE: use `watch -n0.5 nvidia-smi` in a separate terminal to monitor GPU usage while running jobs with MPS.

Examples/MPS/mps_run

@@ -10,8 +10,6 @@ for ((i = 0; i < $runs; i++)); do
   cp $currentdir/*.def $i/; cp $currentdir/simulation.input $i/; cp $currentdir/*.cif $i/
   cd $currentdir/$i
   sed -i 's/xxx/'$i'/g' simulation.input
-  #sed -i 's/aaa/'$i'/g' simulation.input
-  #sed -i 's/bbb/'$nexti'/g' simulation.input
   ../../../src_clean/nvc_main.x > result &
   cd ../
 done