Editing QUEUES for FELIU MASERAS group (section)

== SENDING THE CALCULATIONS TO SPECIFIC NODES ==

To send calculations to a specific group of nodes of a certain queue we just need to set the hostname in the .in.sub files. We will use some generic g09 calculation in c12m24 as example.

* Generate the .in.sub without running the calculation. (This step '''has to''' be done in an ssh connection to kimik2, it can't be done from your computer)

For a single file
 qs g09.c12m24 0 infile01.in 

For all files in the directory
 for File in infile*.in; do qs g09.c12m24 0 ${File}; done 

Ensure that in the line where '''"#$ -pe"''' the number at the end is the same as the number of processors of the node. (c12m24 -> 12, c20m48 ->20 , c24m128 -> 24 ...) 
Check the line number in which the '''"#$ -l credits"''' appears. 
* Lets assume that its line 13th, therefore the next line is the line 14th.
Ensure that in that line the number of credits is correct (should be 5 for the c12m24).
Add a line below to set the valid hostnames. 
* Let's imagine that we want to use the nodes: kimik2136, kimik2137 and kimik2138. We can indicate it as: 
# hostname=kimik2136|kimik2137|kimik2138
# hostname=kimik213[6-8]
* If we wanted to also include the nodes kimik2139 and kimik2140 we can do it as: 
# hostname=kimik2136|kimik2137|kimik2138|kimik2139|kimik2140
# hostname=kimik213[6-9]|kimik2140

Check that it works properly for one file.
 sed '14i#$ -l hostname=kimik2136|kimik2137|kimik2138' infile01.in.sub
''where the '''14i''' translates as  '''i'''nsert the following text as line '''14'''th,''

If it does work properly, apply the change to all the files in the directory
 sed -i '14i#$ -l hostname=kimik2136|kimik2137|kimik2138' infile*.in.sub

Submit the calculations (This step '''has to''' be done in an ssh connection to kimik2, it can't be done from your computer)

* For a single file
 qsub infile.in.sub

* For all the files in the directory
 for File in infile*.in.sub; do qsub ${File}; done