[gmx-users] PME in water

[Erik Lindahl]

Hi,

This could be a compiler and/or optimization problem. I would try to  
rule this out by:

1. Compiling without optimization. See the FAQ online for setting your  
own CFLAGS.
2. Use gcc instead of the Sun compiler.

If either of these options make it work we'll have to search for a bug  
with the Sun compiler...

Cheers,

Erik

On Monday, May 5, 2003, at 15:49 America/Los_Angeles, Lianqing Zheng  
wrote:

> Dear Gromacs pals:
>
> I didn't succeed to use PME in the water system under the "tutor"
> directory. The only modification I did in water.mdp was adding a PME  
> line:
> coulombtype         = PME
>
> The error was arithmetic exception (again) occurring at solve_pme() in
> pme.c. When kx=0, ky=0, kz=5, I got the following d1 and d2:
> d1=0.238266,d2=-113907695932561209218061626031210496.000000
>
> Have you got the similar error? My machine is Sun Solaris2.8. Gromacs
> version is 3.1.4.
>
> Thank you very much for your kind help!
>
> Lianqing
>
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------------------------------------------------------------------------ 
-----
Erik Lindahl, MSc, PhD     <lindahl at stanford.edu>
D109, Fairchild Building
Dept. Structural Biology, Stanford University School of Medicine
Tel. 650-7250754    Fax. 650-7238464