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DGauss Performance Comparisons

(Full Screen Shot)

The data below show the time required to complete a series of GGA single point energy calculations on three molecules of different complexity. DGauss scales well as the number of processors increases.

Performance by Platform and Number of Processors

Elapsed Time in Minutes
System:		Pentium Pro/NT			SGI-R10K
Molecule	# of processors:	1	2	4	1	2	4
Captopril		31	18	13	13.3	7.6	4.6
ZrCL₂		159	97	72	72.1	41.3	26.9
LC Dimer		N/A			N/A

Elapsed Time in Minutes
System:		Cray J90			Cray T3E
Molecule	# of processors:	1	2	4	16	32	64
Captopril		19	11	7	2.3	1.5	1.2
ZrCL₂		88	51	32	11.5	7.6	5.9
LC Dimer		725	414	260	77.3	43.1	27.3

Details for Performance Calculations

Molecule Formula Atom Count Basis Functions Quadrature Points SCF Iterations

Captopril C₉H₁₅NO₃S 29 294 34K 13

First orally active inhibitor of angiotensin-converting enzyme

ZrCl₂ ZrCl₂C₂₁H₁₈ 42 428 51K 15

Cyclopentadienyl zirconium dichloride, a catalyst for stereo-specific polymerization reactions

LC Dimer C₄₈H₄₆O₁₂Cl₂ 108 1030 127K 19

A liquid crystal dimer