[gmx-users] Error gmxtest

[Justin A. Lemkul]

Have a look here:

http://www.gromacs.org/pipermail/gmx-users/2007-November/030491.html

Perhaps try downloading the new version and re-compiling.

-Justin

Quoting Nadia Gro <nadia.gro at gmail.com>:

> Dear David,
>
> while ERROR for  dec+water complex test is clear, I do not know what to make
> of this one:
>
>
> FAILED. Check files in acetonitrilRF
>
> from /gmxtest/complex/acetonitrilRF/md.log:
>
> Initializing LINear Constraint Solver
>   number of constraints is 526
>   average number of constraints coupled to one constraint is 0.0
>
>    Rel. Constraint Deviation:  Max    between atoms     RMS
>        Before LINCS         0.004201    766    767   0.001573
>         After LINCS         0.000001    481    482   0.000000
>
>
> Constraining the coordinates at t0-dt (step -1)
>    Rel. Constraint Deviation:  Max    between atoms     RMS
>        Before LINCS         0.000121    796    797   0.000045
>         After LINCS         0.000001    685    686   0.000000
>
> Started mdrun on node 0 Thu Apr  3 14:52:16 2008
> Initial temperature: 326.674 K
> Configuring nonbonded kernels...
> Testing AMD 3DNow support... not present.
> Testing ia32 SSE support... present.
>
>
>
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.2
> Source code file: network.c, line: 437
>
> Routine should not have been called:
> gmx_sumi
> -------------------------------------------------------
>
> Please advise, thank you!
> Nadia
>



========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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