From chemistry-request ":at:" ccl.net Wed Sep 11 15:17:35 1991 Date: Wed, 11 Sep 91 14:58 EDT From: "Scott Le Grand" Subject: Re: MD neighbor lists To: nicholas /at\mulliken.mcs.anl.gov Status: R Hi, are you going for a massively parallel setp such as on a connection machine, or just vectorizing as on a Cray? One obvious scheme for 1-2 exclusions and such is to store a bit string on each processor for each of the atoms it handles which tells it whether to include or exclude such interactions. Since you will have at most 12 such exclusions unless you go to highly coordinated systems, you could also just store the specific interactions which are that way and either check for them or do them twice, subtracting them from the sum on the second try which would have the effect of not having done them in the first place. I just use boxes for neighbor lists myself. But communicating this data could be troublesome in a massively parallel environment.... Scott