Kimik's Quads: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
|||
| (5 intermediate revisions by 3 users not shown) | |||
| Line 1: | Line 1: | ||
go back to [[Main_Page]], [[Computational Resources]], [[Clusters]], [[Local Clusters]], [[kimik2]] | |||
Hardware: | Hardware: | ||
| Line 22: | Line 25: | ||
At the moment, to submit calculations: | At the moment, to submit calculations: | ||
*Add '''%nproc=4''' in the Gaussian input file | *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: | *To sumbit the job, type: | ||
| Line 29: | Line 32: | ||
e.g. | e.g. | ||
qs 2 q g03 Test.in | qs 2 q g03 Test.in | ||
== '''Pseudo-benchmark''' == | == '''Pseudo-benchmark''' == | ||
| Line 39: | Line 41: | ||
functional: b3lyp | functional: b3lyp | ||
# of basis functions: 404 | # of basis functions: 404 | ||
'''Frequency calculation''' | |||
-------------------------------------- ------------------- | -------------------------------------- ------------------- | ||
Time(s) #cpus speedup efficiency | Time(s) #cpus speedup efficiency | ||
| Line 56: | Line 59: | ||
Efficiency = Speedup/#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. | |||
---- | ---- | ||
Latest revision as of 10:02, 21 September 2011
go back to Main_Page, Computational Resources, Clusters, Local Clusters, kimik2
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[edit]
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[edit]
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.
If you feel that something its wrong or can be improved please add an entry here or at forums.