[gmx-users] gromacs parallel doesn't work

[Yang Ye]

Beniamino Sciacca wrote:
> I never used mprun -np 2, and I had not problem. Before I didn't use 
> "mprun -np 2", now I don't use "mprun -np 2" but simulation time now 
> is twice. It has changed from a day to the other.
> However I've just tried, like you suggested,  to use " -np 2" (in 
> grompp and in mdrun) but I obtain an error:
> -------------------------------------------
> "Program mdrun_d, VERSION 3.3.1
> Source code file: init.c, line: 69
>
> Fatal error:
> run input file DNA8_mdEq.tpr was made for 2 nodes,
>              while mdrun_d expected it to be for 1 nodes.
> "
> -------------------------------------------
> In fact I've only one node.
Try David's mpirun -c 2 mdrun
>
> Laptop should be running in top speed, I never modified the 
> configuration of energy profile.
> Beniamino
>
>
> 2006/6/3, Yang Ye <leafyoung81-group at yahoo.com 
> <mailto:leafyoung81-group at yahoo.com>>:
>
>     First, make sure that you used mdrun -np 2.
>     Second, check your energy profile. Is your laptop running in top
>     speed?
>     or does it have sleep time?
>
>     Yang Ye
>
>     Beniamino Sciacca wrote:
>     > I don't understand what you talking about...
>     > I didn't write any hostfile.... I'm not in a cluster. I only use my
>     > notebook with the two cores.
>     > In fact I type "lamboot" without -v.......
>     >
>     > Beniamino
>     >
>     > Mark Abraham ha scritto:
>     >> Did your default LAM hostfile configuration (or whatever it is)
>     >> change from 2 processors to one?
>     >>
>     >> Mark
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>     --
>     /Regards,/
>     Yang Ye
>     /Computational Biology Lab
>     School of Biological Sciences
>     Nanyang Technological University
>     Singapore
>     Tel: 6316-2884
>     /
>
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