VASP.md

@@ -12,13 +12,14 @@ bash$ ls /software/user_tools/current/cades-cnms/pbs_samples
 
 Note if you are batching jobs you need to look at the example for that.  It does not work like at NERSC
 
-for example you have 256 cores allocated
+for example you have 512 cores allocated
 
-to run two separate batch jobs
+to run three separate batch jobs
 ```shell_session
 bash$ mpirun -x OMP_NUM_THREADS=1 --mca btl self,sm,openib --map-by slot:SPAN --bind-to core 
 --mca btl_openib_receive_queues S,9216,256,128,32:S,65536,256,128,32 --mca orte_base_help_aggregate 0  
 -n 128 -wdir ./First_VASP_Dir $VASP 2>&1 >vasp.out : 
--wdir ./SecondVaspDir -n 128 $VASP 2>&1 >vasp.out &
+-wdir ./SecondVaspDir -n 128 $VASP 2>&1 >vasp.out : 
+-wdir ./ThirdVaspDir -n 256 $VASP 2>&1 >vasp.out &
 ```
 up to the : it is just as you would always do an mpirun, after the colon(s) list the options specific to the next program and its invocation.
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