[gmx-users] error in a parallel job

David spoel at xray.bmc.uu.se
Fri Nov 14 20:32:01 CET 2003

On Fri, 2003-11-14 at 20:24, lulanyuan wrote:
> In short. For a certain system A I can calculate it using 1 processor but can not using 2. For other systems I can use any
> number of processors (1,2,4 etc) as I like. So what's the problem about system A? 
> The error message I got was shake didn't converge. I din't change any condition other than number of processors.
> Thanks.
> Lanyuan

either your starting conformation or something peculiar about system A.
so what is system A?

> >Hello, everyone. I got a strange problem when I simulated
> >a system using two processors. The job is ok with one processor.
> >But when I try to calculate it using two, I got it broken in
> >the middle. In the log file I found a lot of error message saying shake was not converged in 1000 steps.
> >For other simulations, I got no problem for parallel jobs.
> >Can anyone give me a clue?
> >not without more information.
> >Thank you very much.
> >Lanyuan Lu
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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