Editing Kimik's Quads

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Hardware:

 Processor: Core 2 Quad 2.40 Ghz
 RAM:       4 Gb
 scratch:   120 Gb

Queue name:

 nanYar.quad
Nodes availables:
 There are right now 43 nodes available.

Kind of jobs:

 By now, please send ONLY Gaussian's jobs.
Ask for:
 NPROC=4


== '''Submit calculations''' ==


At the moment, to submit calculations:
*Add '''%nproc=4''' in the Gaussian input file, if you use the submision script qs it will be added automatically to the in.in file.
*To sumbit the job, type:
  
  qs [number_of_quads]  q  job_type  script_to_submit_or_input_file.in

e.g.

 qs 2 q g03 Test.in

== '''Pseudo-benchmark''' ==

 Organometallic system 
 Stoichiometry C11H17BBrNO3P2Pd
 program: G03 
 functional: b3lyp
 # of basis functions: 404 
 
  '''Frequency calculation'''
  --------------------------------------   -------------------
             Time(s)             #cpus     speedup  efficiency
  ---------------------------------------  ------------------        
   4quad      4451	0.29  	   16	    2.8	     70%
   2quad      7087	0.47	    8  	    1.8	     90%
   1quad     12387	0.82	    4       1.0	    100%
  -------------------------------------------------------------     
   4nodes(a) 15154	1.00	    4       ---      ---
  -------------------------------------------------------------        
 (a) large queue
 
 
 Speedup    = T_1quad/T_#quad
 
 Efficiency = Speedup/#quad

 Fullerene
 Stoichiometry C60
 program: Jaguar 
 functional: b3lyp
 # of basis functions: 900 
 
  '''Frequency calculation'''
  --------------------------------------
             Time(s)             #cpus   
  --------------------------------------        
   1quad      7378	3.16	    4             
   2nodes(a)  2333	1.00	    2     
  --------------------------------------        
 (a) short queue
 
 O_O! #@"! So, don't use Jaguar in the Quadcores. 
 
----

In the future, for more slots ask for multiple of 4.


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