[gmx-users] regression tests 4.6.1 with intel 13.0.1

[José Luis Gordillo Ruiz]

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