Subject: CCL: Comparative Linux quantum chemistry benchmark

From: "Dr. Peter Burger" <[email-masked]>
Date: Thu, 2 Dec 1999 14:58:33 +0100

Dear netters,

just thought that there might be some interest for some comparative Linux
DFT benchmark data for a variety of programs. Note that this is
just a short test, i.e. your mileage may (will) vary for other systems.

The time required for one SCF-cycle was chosen as criterion.  Standard SCF-convergence
criteria implemented in the programs were used.

Peter
---------------------------------------------
Peter Burger
Anorg.-chem. Institut
University of Zuerich
[email-masked]
---------------------------------------------

General Setup:

Hardware: ASUS P2BD, dual processor boards, 512 MB RAM memory, 
          fast EIDE HD's: 20.4 GB, 7'200 rpm, UDMA2 mode  
          CPU's PII/PIII, kernel: Linux 2.2.9-SMP, SuSE 6.1  
          parallel runs: mpich/MPI or pvm over 100 Mb Fast Ethernet network.

          (Exemplary tests show that the codes seem to scale very nicely
          with clock frequency).

All times are walltimes: Machines have been performing
no jobs otherwise. 23 heavy atoms (C,N,O), 18 H atoms.
basis sets varying from  358-389 basis functions.
DFT: BP86 functional, default (medium) grid: 

-------------------------------------------------------------------------
reference-98 (6-31G*)

On PIII-550 

 1 CPU, 381 basis function   235 min/15 cycle   =     940 sec/cycle

 2 CPU's, shared mem   129 min/15 SCF cycle     =     516 sec/cycle
-------------------------------------------------------------------------
QCHEM ver 1.2:

On PII-450

standard grid, basis (381) 169 min/12 SCF     =    844 sec/cycle
                                (extrapolated to 550 MHz, 680 sec/cycle)        
-------------------------------------------------------------------------
Jaguar v 3.5 rel 50:
 
On PIII-550

      (quick accuracy for pseudospectral method)
   
      381 SCF basis functions:   64 min/11 SCF cycl. =    349 sec/cycle 
-------------------------------------------------------------------------
ADF-99

ON PII-400

 1 CPU:      389 SCF basis functions:                
                  191 min, 17 SCF cycles      =    674 sec/cycle
(including setup/analysis)
                 (127 min for 17 SCF cycles)  =   (448 sec/cycle)
                                (extrapolated to 550 MHz, 326 sec/cycle)

 10 CPUs, parallel (PVM) latest version:  8 x PII 400, 2x PII-450
             389 SCF basis functions:  

                 30 min, 17 SCF cycles        =    106 sec/cycle
(including setup/analysis)
                (20 min for 17 SCF cyc.)      =                  (71
sec/cycle)
-------------------------------------------------------------------------
DMOL 3.5

On PIII-550

1 CPU  358 SCF basis functions    49 min/18 SCF cycl. =    163 sec/cycle
 
8 CPU's parallel MPI (mpich), 2x PIII 550, 6 x PII 400

       358 SCF basis fucntions    10 min/16 SCF cycl. =     38 sec/cycle

-------------------------------------------------------------------------
Turbomole, RIDFT method,

On PIII-550

1 CPU ver. 5.1

      389 SCF basis functions    20 min/12 SCF cycles  =   100 sec/cycle 

6 CPU's parallel, (ver 4.9), 2x PIII-550, 2x PII-450,2x PII 400 

                                  6 min/12 SCF cycles =     30 sec/cycle

12 CPU's, 2x PIII-550, 2x PII-450, 8x PII 400 

                                  4 min/12 SCF cycles =      20 sec/cycle

Turbomole, DFT method
-------------------------

1 CPU, 1 PIII-550 (last cycle with large grid) (rel 5.1)

                                102 min, 10 SCF cycles =     610 sec/cycle

12 CPUs  (rel. 4.9) 12 CPU's, 2x PIII-550, 2x PII-450, 8x PII 400

                               11 sec 30 min, 10 SCF cycles = 68 sec/cycle

-------------------------------------------------------------------------