[gmx-users] a possible bug?

Erik Lindahl lindahl at sbc.su.se
Thu Oct 13 20:06:22 CEST 2005

Confirmed. Stick to pme_order=4 until we've fixed it.



PS: Thanks for the test case to reproduce it - you have no idea how  
much work that saves us!

On Oct 13, 2005, at 6:46 PM, Jim (Rui) Qiao wrote:

> Dear gmx-users:
> I have tried out the newest Gromacs 3.3 last few days. I  
> encountered a weird problem, which I would like to report.
> My system has one K+ and one Cl- ion located at (0,0,0) and  
> (0,0,0.4) respectively. I turned off the LJ interaction between  
> them, so the only thing left is electrostatics. To much of my  
> surprise, the force acting on K+ is negative in the z-direction.
> Could this be a possible bug, or is it a problem with my  
> compilation (gcc 3.2.2, fftw 3.0.1, gromacs 3.3). I am attaching  
> the source files, and wonder if any of you could reproduce the  
> results (you can simply type in: [grompp; mdrun; gmxdump -f  
> traj.trr |more], and look at the force acting on the first atom).
> <report.tar>
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Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214

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