Kimik's Quads: Difference between revisions
Jump to navigation
Jump to search
| Line 39: | Line 39: | ||
functional: b3lyp | functional: b3lyp | ||
# of basis functions: 404 | # of basis functions: 404 | ||
Frequency calculation | |||
-------------------------------------- ------------------- | -------------------------------------- ------------------- | ||
Revision as of 15:31, 14 February 2008
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
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.