Re: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group

2010-12-26 Thread Mark Abraham
...@anu.edu.au>> Subject: Re: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group" To: Discussion list for GROMACS users mail

Re: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group

2010-12-26 Thread WU Yanbin
- > > Message: 1 > Date: Thu, 02 Dec 2010 17:24:18 +1100 > From: Mark Abraham > Subject: Re: [gmx-users] How to suppress the error "X particles > communicatedto PME node Y are more than a cell length out of the >domain deco

Re: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group"

2010-12-02 Thread Carsten Kutzner
On Dec 2, 2010, at 6:16 AM, WU Yanbin wrote: > Dear GMXers, > > I'm running a simulation of water contact angle measurement on top of > graphite surface. > Initially a water cubic box is placed on two-layer graphite surface with the > rest of the box being vacuum. The water droplet is relaxed

Antw: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group"

2010-12-02 Thread Emanuel Peter
Hello, Have you also tried this simulation with a velocity rescaling thermostat in the equilibration period? Could it be that it then would work better? Bests, Emanuel >>> WU Yanbin 02.12.10 6.16 Uhr >>> Dear GMXers, I'm running a simulation of water contact angle measurement on top of graph

Re: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group"

2010-12-01 Thread Mark Abraham
On 2/12/2010 4:16 PM, WU Yanbin wrote: Dear GMXers, I'm running a simulation of water contact angle measurement on top of graphite surface. Initially a water cubic box is placed on two-layer graphite surface with the rest of the box being vacuum. The water droplet is relaxed during the simula

[gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group"

2010-12-01 Thread WU Yanbin
Dear GMXers, I'm running a simulation of water contact angle measurement on top of graphite surface. Initially a water cubic box is placed on two-layer graphite surface with the rest of the box being vacuum. The water droplet is relaxed during the simulation to develop a spherical shape. An error