[gmx-users] PME nodes

Hi all, There must be something I don't fully understand, by running grompp on a system, I get this: Estimate for the relative computational load of the PME mesh part: 0.32 Good, that's approximately 1/3, or a 2:1 PP:PME ratio, which is the recommended value for a dodecahedral box. But then

Re: [gmx-users] PME nodes

According to the manual, mdrun does not dedicate PME nodes unless -np 11 You can manually specify dedicated PME nodes using -npme, but it is highly system dependent on whether this will be faster on lowcore systems. Also the estimate given by grompp may not be optimal during runtime. You'll have

Re: [gmx-users] PME nodes

On 31/05/2012 9:11 PM, Ignacio Fernández Galván wrote: Hi all, There must be something I don't fully understand, by running grompp on a system, I get this: Estimate for the relative computational load of the PME mesh part: 0.32 Good, that's approximately 1/3, or a 2:1 PP:PME ratio, which

Re: [gmx-users] PME nodes

On Jun 6, 2009, at 1:20 PM, XAvier Periole wrote: On Jun 6, 2009, at 1:08 PM, Justin A. Lemkul wrote: XAvier Periole wrote: Dears, I am having troubles finding the better balance between the PME CPUs and the rest. I played with the rdd, rcon and -npme options but nothing really

[gmx-users] PME nodes

Hello, How can I compile the g_tune_pme program available at: http://www.mpibpc.mpg.de/home/grubmueller/projects/MethodAdvancements/Gromacs/ Many thanks, Andrei ___ gmx-users mailing listgmx-users@gromacs.org

Re: [gmx-users] PME nodes

Hi, it's written at the begin of the .c file: * You can compile this tool using the Gromacs Makefile from the * share/gromacs/template directory, just replace 'template' by 'g_tune_pme' * where needed. To enable shell completions for g_tune_pme, just * copy the provided completion.*

[gmx-users] PME nodes

Dears, I am having troubles finding the better balance between the PME CPUs and the rest. I played with the rdd, rcon and -npme options but nothing really appears very straightforwardly best. I'd appreciate if some of you could post their experience in that matter. I mean the number of

Re: [gmx-users] PME nodes

XAvier Periole wrote: Dears, I am having troubles finding the better balance between the PME CPUs and the rest. I played with the rdd, rcon and -npme options but nothing really appears very straightforwardly best. I'd appreciate if some of you could post their experience in that matter. I

Re: [gmx-users] PME nodes

XAvier Periole wrote: Dears, I am having troubles finding the better balance between the PME CPUs and the rest. I played with the rdd, rcon and -npme options but nothing really appears very straightforwardly best. I'd appreciate if some of you could post their experience in that matter.

Re: [gmx-users] PME nodes

On Jun 6, 2009, at 1:08 PM, Justin A. Lemkul wrote: XAvier Periole wrote: Dears, I am having troubles finding the better balance between the PME CPUs and the rest. I played with the rdd, rcon and -npme options but nothing really appears very straightforwardly best. I'd appreciate if

Re: [gmx-users] PME nodes

XAvier Periole wrote: On Jun 6, 2009, at 1:08 PM, Justin A. Lemkul wrote: XAvier Periole wrote: Dears, I am having troubles finding the better balance between the PME CPUs and the rest. I played with the rdd, rcon and -npme options but nothing really appears very straightforwardly best.