CCL: Running Gaussian 03 on Linux (RedHat) system
- From: Pinchas Aped <aped$at$mail.biu.ac.il>
- Subject: CCL: Running Gaussian 03 on Linux (RedHat) system
- Date: Wed, 2 Jun 2004 16:03:48 +0300 (IDT)
Dear All:
I have installed Gaussian 03 on a RedHat 9.0 Linux system.
The hardware configuration I am using is -
IBM xSeries 225, model 8647
2 Intel Xeon processors (2.4 GHz)
512 Kb Second Level Cache on each processor
2 Gb DDR RAM
SCSI Ultra320
2 removable disks of 73.4 Gb each
I have started to run some simple jobs as benchmarks, and found the following
results (2 other unix systems were added for comparison) -
[1]
Gaussian Benchmark (HF/3-21G Opt=Z-matrix, 18 heavy atoms)
[2] [3] [4]
WS1 WS2 WS3
=============================================
1-Processor 2049 3759 3793
2-Processors 1330 2038 2064
Scalability 1.54 1.84 1.84
speed ratio
(for 1-Proc) 2.54 1.38 1.37
2 1-Proc jobs
simultaneously 2570
% reduction 25
=============================================
[1] Clock time in seconds.
[2] WS1: IBM X-225; Intel Xeon 2.4 GHZ; Linux RedHat 9.0;
Gaussian 03 Rev B.04
[3] WS2: IBM-RS6000 7026-B80; PowerPC_POWER3 375 MHZ; AIX 5.2;
Gaussian 03 Rev B.04
[4] WS3: SGI-Origin 300; R14000 600 MHZ; IRIX64 6.5.19;
Gaussian 03 Rev B.04
It seems that the scalability on the Linux system is very low, even for 2
processors. Moreover, running 2 separate jobs simultaneously (each using one
processor) seems to reduce heavily the performance of both processors.
Does anyone has experience with Gaussian 03 (or other heavy chemistry
applications) on Linux system? Did you get better results?
Thanks in advance for your help
Regards
Pinchas Aped
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Dr. Pinchas Aped Tel.: (+972-3) 531-7683
Department of Chemistry FAX : (+972-3) 535-1250
Bar-Ilan University E-Mail: aped$at$mail.biu.ac.il
52900 Ramat-Gan, ISRAEL WWW: http://www.biu.ac.il/~aped
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