[gmx-users] regression tests 4.6.1 with intel 13.0.1

[Mark Abraham]

Were you using the 4.6.1 regression test package?

Mark
On May 3, 2013 7:53 PM, "José Luis Gordillo Ruiz" <jlgr at super.unam.mx>
wrote:

> Hi,
>
> I just built gromacs 4.6.1 with intel compilers 13.0.1 on a machine with
> Intel E5 2600 CPUs
>
> After run the regression tests in single precision, I had two failed tests
> (coulandvdwtogether and vdwalone).
> Both of them reported this: "Different warnings in reference.warn and
> grompp.warn" and the differences are the same
>
> ====
> ??--[ 12:07:35 ]--\> $ diff reference.warn grompp.warn
> 6,11d5
> <   With coulomb soft core, the reciprocal space calculation will not
> <   necessarily cancel.  It may be necessary to decrease the reciprocal
> space
> <   energy, and increase the cutoff radius to get sufficiently close
> matches
> <   to energies with free energy turned off.
> <
> < WARNING 3 [file grompp.mdp]:
> ======
>
>
>
>
> In double precision, I had the same failed tests, and one more: simtemp
> In simtemp checkpot.out has:
>
> --------
> ??--[ 12:12:36 ]--\> $ more checkpot.out
> comparing energy file reference_d.edr and ener.edr
>
> There are 33 terms in the energy files
>
> There are 6 terms to compare in the energy files
>
> LJ (SR)          step  20:       5620.37,  step  20:      5609.04
> LJ (SR)          step  40:       5650.96,  step  40:      5628.03
> Angle            step  60:       8.55224,  step  60:      8.65452
> LJ (SR)          step  60:       5674.57,  step  60:      5643.39
> Angle            step  80:       7.04247,  step  80:      6.98253
> LJ (SR)          step  80:       5697.85,  step  80:      5658.71
> LJ (SR)          step 100:       5789.57,  step 100:      5748.48
> Coulomb (SR)     step 100:      -31075.7,  step 100:     -31043.8
>
> Files read successfully
>
> ----
>
> Anny suggestions?
>
> saludos,
>
> José Luis Gordillo Ruiz
> Coordinación de Supercómputo
> UNAM
>
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