[gmx-users] angular removal of COM and domain decomposition

2009-03-16 Thread XAvier Periole
Dears, mdrun complains when I am asking for the angular removal of the COM together with dynamic load balance on (with gmx-4.0.4). It says the combination is not implemented and suggests to use particle decomposition, which is unfortunately much much slower. What would happen if the use

RE: [gmx-users] angular removal of COM and domain decomposition

2009-03-16 Thread Berk Hess
From: x.peri...@rug.nl To: gmx-users@gromacs.org Date: Mon, 16 Mar 2009 17:36:49 +0100 Subject: [gmx-users] angular removal of COM and domain decomposition Dears, mdrun complains when I am asking for the angular removal of the COM together with dynamic load balance on (with gmx

Re: [gmx-users] angular removal of COM and domain decomposition

2009-03-16 Thread XAvier Periole
mdrun complains when I am asking for the angular removal of the COM together with dynamic load balance on (with gmx-4.0.4). It says the combination You mean domain decomposition. Yes, sorry! By imposed I mean that the flags are explicitly changed to do angular removal of COM (remove

RE: [gmx-users] angular removal of COM and domain decomposition

2009-03-16 Thread Berk Hess
-users@gromacs.org Subject: Re: [gmx-users] angular removal of COM and domain decomposition Date: Mon, 16 Mar 2009 18:58:24 +0100 mdrun complains when I am asking for the angular removal of the COM together with dynamic load balance on (with gmx-4.0.4). It says the combination You mean domain

Re: [gmx-users] angular removal of COM and domain decomposition

2009-03-16 Thread XAvier Periole
boundaries. But I guess that in your case molecules will never cross the boundary and therefore the comm code will work as it should. Berk From: x.peri...@rug.nl To: gmx-users@gromacs.org Subject: Re: [gmx-users] angular removal of COM and domain decomposition Date: Mon, 16 Mar 2009 18:58:24 +0100