Kimik's Quads

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
• 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. 

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

If you feel that something its wrong or can be improved please add an entry here or at forums.