From chemistry-request@ccl.net Tue Mar 10 13:32:06 1992
Date: Tue, 10 Mar 92 11:11:51 CST
From: heller@lisboa.ks.uiuc.EDU (Helmut Heller)
Subject: Re: CM-5
To: wampler@bchiris.biochem.uga.EDU (John Wampler)
Status: R

> Does anyone have information about the suitability of
> the Thinking Machines CM-5 for running computational
> chemistry programs.  We are interested in both quantum
> chemistry and molecular mechanics based calculations
> (not Monte Carlo).  Does anyone have benchmarks that
> would indicate the % peak performance that might be
> expected for such codes.   Please reply  direct to 

> wampler@bchiris.biochem.uga.edu  

> Thanks in advance.. JW
> 



The parallel molecular dynamics program named EGO is currently being ported  
from occam II on a Transputer system to C to run on the CM5. The port is  
almost completed and first benchmarks are to be expected soon.

Nevertheless one has to keep in mind that without vector units one should not  
expect too much speed.

Servus, Helmut  (W9/DH0MAD) _________________________________________________
heller@lisboa.ks.uiuc.edu   "Knowledge must be gathered and cannot be given" 

FAX:   (217)244-1080                      ZEN, one of BLAKES7                

Phone: (217)244-6914,       -------------------------------------------------
Helmut Heller, University of Illinois at Urbana-Champaign, Beckman Institute
Theoretical Biophysics Group, Room 3143, MC 251
405 N. Mathews Ave., Urbana, IL 61801, U.S.A.