[gmx-users] error in linux rpm

[Erik Lindahl]

Wolfgang Zocher wrote:

>Hi all,
>
>I downloaded gromacs-3.1.3-1.i386.rpm this afternoon. But running the
>demo results in an error in mdrun_em-step:
>
>
>Getting Loaded...
>Reading file cpeptide_em.tpr, VERSION 3.1.3 (single precision)
>Reading file cpeptide_em.tpr, VERSION 3.1.3 (single precision)
>Loaded with Money
>
>Steepest Descents:
>   Tolerance         =  1.00000e+03
>   Number of steps   =          100
>Step=    0, Dmax= 1.0e-02 nm, Epot=  3.40282e+38 Fmax=         inf, atom= 1
>Fatal error: ci = -2147483616 should be in 0 .. 95 [FILE nsgrid.c, LINE 210]
>
>
>What is wrong in the rpm??
>

Hi Wolfgang,

Which linux distribution are you using, and what version?

If it isn't a recent redhat version it might help to recompile from source.

Cheers,

Erik