Were you using the 4.6.1 regression test package? Mark On May 3, 2013 7:53 PM, "José Luis Gordillo Ruiz" <j...@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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
