[gmx-users] (no subject)

Respectable Mark/Berk/David I am trying to study diffusion of oxygen in water at a constant pressure of 1 bar. When I run the production run of 1 ns then I get an warning message as follows and the run terminates. Please try to figure out what might have been wrong.   Grid: 35 x 35 x 35 cells WA

Re: [gmx-users] (no subject)

Sunil Thapa wrote: Respectable Mark/Berk/David I am trying to study diffusion of oxygen in water at a constant pressure of 1 bar. When I run the production run of 1 ns then I get an warning message as follows and the run terminates. Please try to figure out what might have been wrong. Grid:

[gmx-users] How to get log written to file ...

Is there something that can do to force the files to be written to the disk? I am trying to work out why a simulation on a SC is not doing what it should. Problem is, only the very start of the files are present, since they are not large enough to be written, and the job reaches it's walltime (

Re: [gmx-users] How to get log written to file ...

Dallas B. Warren wrote: Is there something that can do to force the files to be written to the disk? How the operating system manages the buffering is something you'd usually have to talk to the OS about. I am trying to work out why a simulation on a SC is not doing what it should. Proble

RE: [gmx-users] How to get log written to file ...

Mark, >How the operating system manages the buffering is something you'd >usually have to talk to the OS about. "The operating system is based on SUSE SLES9 linux with an enhanced Linux 2.6 kernel and SGI ProPack4." Trawling around now to see if there is a way to force the file outputs to be