[gmx-users] error in a parallel job

lulanyuan lulanyuan at sina.com
Fri Nov 14 17:21:01 CET 2003

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?
Thank you very much.
Lanyuan Lu
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