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! #@"!
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.