RE: [gmx-users] "nstlist=-1" and performance problem

Hi, It's in the gmx4.0 manual. Just check the part for mdp options. I guess it is the method in DLPOLY and many text books. Lanyuan From: x.peri...@rug.nl To: gmx-users@gromacs.org Subject: Re: [gmx-users] "nstlist=-1" and performance problem Date: Wed, 28 Jan 2009 23:28:25

RE: [gmx-users] "nstlist=-1" and performance problem

0 gen_seed = 173529 Thanks. Lanyuan From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] "nstlist=-1" and performance problem Date: Wed, 28 Jan 2009 23:22:30 +0100 Hi, But grompp should have given a warning about this. You should have only obta

Re: [gmx-users] "nstlist=-1" and performance problem

every step, which is obviously wrong. After I corrected the mistake, the speed for "nstlist=-1" is roughly three times faster as I expected. Lanyuan From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] "nstlist=-1" and performance problem Date: Wed, 2

RE: [gmx-users] "nstlist=-1" and performance problem

ted the mistake, the speed for "nstlist=-1" is roughly three times faster as I expected. Lanyuan From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] "nstlist=-1" and performance problem Date: Wed, 28 Jan 2009 10:42:59 +0100 Hi, I assume you did not

RE: [gmx-users] "nstlist=-1" and performance problem

r as I expected. Lanyuan From: g...@hotmail.com To: gmx-users@gromacs.org Subject: RE: [gmx-users] "nstlist=-1" and performance problem Date: Wed, 28 Jan 2009 10:42:59 +0100 Hi, I assume you did not only change nstlist, but also other mdp settings, or not? Changing only nstlist f

RE: [gmx-users] "nstlist=-1" and performance problem

Hi, I assume you did not only change nstlist, but also other mdp settings, or not? Changing only nstlist from 1 to -1 should result in nearly equal or much faster speeds. For efficient simulations with nslist=-1 you need to set an appropriate buffer region (rlist > rcoulomb=rvdw). In 4.0 you h