Subject: Gaussian benchmark request Dear all, We have now lucky possibility to buy new workstation for our group. We will use it primarily for running gaussian (and other QM programs like this). Can somebody point me to the places in the net, where one can obtain gaussian benchmark information for various computers? When such information is not available, can you please send to me the timings of some testjobs? Please send your answers directly to me and I will later summarize for net. Best regards, Peeter



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From [email-masked]

Dr. N.J.R. van Eikema Hommes
Computational Chemistry Center
University of Erlangen
Naegelsbachstrasse 25
D-91052 Erlangen, F.R.G.
[email-masked]

Ab Initio Benchmarks   Gaussian 92, Cyclohexane (D3d)

Platform	HF/6-31G*	HF/6-31G*	MP2(fu)/6-31G*	MP4sdtq/6-31G*
		Optimization	Frequencies	Optimization	Single Point

CDC CD4680fs	4986		21172		41673		-   
		(0.52)		(0.59)		(0.38)

Convex C210	2570		12500		15900		33900
		(1.00)		(1.00)		(1.00)		(1.00)

SGI R4000	2445		12300		24300		92700
    100 MHz	(1.05)		(1.02)		(0.65)		(0.37)

SGI R4400	1594		7528		15483		-   
    150 MHz	(1.61)		(1.66)		(1.03)

HP 730		2377		11058		-   		-   
		(1.08)		(1.13)

HP 735		1286		5872		12640		32034
   99 MHz	(2.0)		(2.1)		(1.26)		(1.06)

IBM RS6000/580	976		4758		8891		-
		(2.6)		(2.6)		(1.79)

DecAXP 3000/800	912		4296		6900		22582
		(2.8)		(2.9)		(2.3)		(1.50)

IBM RS6000/590	555		2337		4327		14110
		(4.6)		(5.3)		(3.7)		(2.4)

Cray YMP	392		1520		1832		7069
		(6.6)		(8.2)		(8.7)		(4.8)

Keywords :
HF Optimization
%mem=4000000
#P RHF/6-31G* OPT SCF=DIRECT TEST POP=NONE

HF Frequencies
%mem=4000000
#P RHF/6-31G* FREQ GUESS=READ GEOM=CHECK SCF=DIRECT POP=NONE

MP2 Optimization
%mem=8000000
#P RMP2=(FULL,DIRECT,MAXDISK=60000000)/6-31G* OPT=READFC SCF=DIRECT POP=NONE
   GUESS=READ GEOM=CHECK TEST

MP4 Energy
%mem=8000000
#P RMP4SDTQ/6-31G* GUESS=READ GEOM=CHECK POP=NONE TEST

The full inputs are available upon request.
__________________________________________________________________________

From: [email-masked] (Juha Muilu)

Here is short summary of g92 execution times  (test job 178)
I have compiled from several sources..

Computer                Proc    MHz     Nproc   LP      178     G92 Version
                                                Mflops  min
--------------------------------------------------------------------
SGI Indigo/32Mb         R4000   50/100  1       16      111     RevC.3          
SGI Indigo/32Mb         R4400   75/150  1       24      80      RevC.3          
IBM RS6000 590/256MB    Power2  66      1       132     20      RevE    
IBM RS6000 590/256MB    Power2  66      1       132     17      RevG3   
IBM RS6000 380/32MB     Power2  57      1       50      45      RevE    
IBM RS6000 370          Power   62      1       26      57                      
IBM RS6000 550          Power   42      1       26      61                      
IBM RS6000 540          Power   30      1       19      83                      
IBM RS6000 32H/16MB     Power   25      1       12      134     RevB            
DEC 3000 AXP 800/Unix   Alpha   200     1               44      RevE.2
DEC 3000 300            Alpha   150     1        	144             
DEC 3000 500X           Alpha   200     1       	59              
DEC 3000 AXP 400/VMS    Alpha   133     1       26      90      RevG.2  
Cray X-MP EA/432                117     1       66      17               
CRAY C90 8/256                  ~250    1               4.25    RevC.3          
CRAY C90 8/256(incore)          ~250    1               1.5     RevC.3          
CRAY YMP EL                     34      1       	39               
Convex C3840                    37      1       	39               
Convex C3840                    37      2       	39               

Nproc) Number of processors used.
LP )   Linpack DP (100x100).  
178)   Test 178 from g92 test suite. 
       Elapsed wall clock time in minutes. 
       (Should be close to CPU+system time, when Nproc = 1)
       Number of basis functions:  300
       SCF iterations: 8
       Input stream:
       %mem=2000000
       #P RHF/6-31G** scf=direct test pop=npa prop=fit

       Gaussian 92 Test Job 178:
       TATB rhf/6-31g**//hf/6-31g**
       Energy should be -1006.2213391

       ....
c
Best Regards,
   
   Juha Muilu

   Department of Chemistry,University of Joensuu,P.O. Box 111
   80101 Joensuu,FINLAND
   Email:[email-masked] (NeXT mail ok)
   Phone:358-73-1513312,Fax:358-73-1513390

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From [email-masked]

Several addenda for recent benchmarkings of Gaussian G3 and TEST0178

SGI/R8000	16 Min (By Roberto Gomperts at SGI)
IBM 590/pwr2	17 Min (Kodak)
IBM 390/pwr2	41 Min (Kodak; Same executable images as for 590/pwr2)
90 Mhz Pentium 600 Min (Kodak; Micronics mb with 512K cache and 32MB memory)

Regards

-- 

John M. McKelvey			email: [email-masked]
Computational Science Laboratory	phone: (716) 477-3335
2nd Floor, Bldg 83, RL
Eastman Kodak Company			
Rochester, NY 14650-2216

Thank you all who found the time to read or even reply.
Regards,
	Peeter
 -- 
 Peeter Burk, Ph.D.                      Jakobi 2, EE2400 Tartu, Estonia
 Institute of Chemical Physics           Phone (372-7) 441-453   	
 Tartu University                        Fax   (372-7) 441-453   	
 Estonia                                 E-mail [email-masked]