[gmx-users] regression tests 4.6.1 with intel 13.0.1

[José Luis Gordillo Ruiz]

Thank you for pointing out that.
 I was using regression test 4.6

Now, I tested 4.6.1 regression tests. single precision is fine.
Double precision produced two failed tests:

vdwalone:

====

??--[ 13:21:13 ]--\> $ more checkpot.out
comparing energy file reference_d.edr and ener.edr

There are 40 terms in the energy files

There are 11 terms to compare in the energy files

LJ (SR)                 step  20:       4318.48,  step  20:      4307.68
LJ (SR)                 step  30:       4320.84,  step  30:      4301.83
LJ (SR)                 step  40:       4340.35,  step  40:      4313.65
LJ (SR)                 step  50:       4371.42,  step  50:      4337.92
Coulomb (SR)     step  50:      -28198.2,  step  50:     -28169.4
LJ (SR)                 step  60:       4409.49,  step  60:      4369.61
Coulomb (SR)     step  60:      -28193.8,  step  60:     -28157.8

Files read successfully
??[ mn324 ]---[ /tmpu/dgsca/jlgr/gromacs-regression-test/regressiontests-4.6.1/freeenergy/vdwalone ]

========

and simtemp

=========
??--[ 13:23:45 ]--\> $ 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
??[ mn324 ]---[ /tmpu/dgsca/jlgr/gromacs-regression-test/regressiontests-4.6.1/freeenergy/simtemp ]
========


saludos,

José Luis Gordillo Ruiz
Coordinación de Supercómputo
UNAM

El 03/05/2013, a las 13:12, Mark Abraham escribió:

> 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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