[gmx-users] a possible bug?

[Erik Lindahl]

Hi,

Now fixed in the release-3-3-branch of CVS. This bug was introduced  
in version 3.3, and did not affect any runs with pme_order=4 (the  
default).

If you don't want to wait for 3.3.1, I've put an updated pme.c in the  
usual place (ftp://ftp.gromacs.org/pub/tmp)

Cheers,

Erik




On Oct 13, 2005, at 8:06 PM, Erik Lindahl wrote:

> Confirmed. Stick to pme_order=4 until we've fixed it.
>
> Cheers,
>
> Erik
>
> 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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>

-----------------------------------------------------------
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