Update README.md

nwchemgit · Sep 2, 2020 · 7b229f2 · 7b229f2
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Showing 1 changed file with 14 additions and 5 deletions.
diff --git a/nwchem-701.mpipr.nersc/README.md b/nwchem-701.mpipr.nersc/README.md
@@ -5,18 +5,27 @@ Builds a NWChem 7.0.1 to use sith NERSC shifter  binary using all modules and AR
 ### Build Instructions
 
 The file Dockerfile can be used by tying the command
-
+```
 docker build -t  nwchem-701.mpipr.nersc .
-
+```
 
 ### Examples
 
 The following command will run NWChem on 2 processors  (since one processors is set aside for communication)
-
+```
 docker run --entrypoint='mpirun' -v /home/edo/nwchem/tests:/data nwchem-701.mpipr.nersc -np 2 nwchem  /data/bar_lcwpbe
-
+```
 
 
 The following command will get shell on the Docker container
-
+```
 docker run  --entrypoint='/bin/bash' -v /home/edo/nwchem/tests:/data -it nwchem-701.mpipr.nersc
+```
+
+### How to use on NERSC computers
+
+```
+salloc -N2  -A XXYYZZ -t 29:30 -C knl
+
+srun -v -N2 -n 128 shifter -v --image=docker:nwchemorg/nwchem-701.mpipr.nersc nwchem aabbccddeeff.nw
+```