[gmx-users] error in a parallel job

[David van der Spoel]

On Sat, 15 Nov 2003, lulanyuan wrote:

>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.
________________________________________________________________________
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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