[gmx-users] error in a parallel job

lulanyuan lulanyuan at sina.com
Fri Nov 14 20:25:02 CET 2003

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.
>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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