[gmx-users] g_tune_pme and verlet
Hi! I'm trying to run g_tune_pme on a case with verlet lists, but i get complaints from mdrun that With Verlet lists rcoulomb and rvdw should be identical even with -scalevdw. Using 4.6.5 g_tune_pme -r 3 -min 0.1 -rmin 0.7 -rmax 1.1 -scalevdw -ntpr 10 -s case.tpr Is this a known problem or am i doing something wrong? -- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: a...@hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14 Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] g_tune_pme and verlet
On 29 Sep 2014, at 19:10, Åke Sandgren ake.sandg...@hpc2n.umu.se wrote: Hi! I'm trying to run g_tune_pme on a case with verlet lists, but i get complaints from mdrun that “With Verlet lists rcoulomb and rvdw should be identical” But does mdrun like your input file? Carsten even with -scalevdw. Using 4.6.5 g_tune_pme -r 3 -min 0.1 -rmin 0.7 -rmax 1.1 -scalevdw -ntpr 10 -s case.tpr Is this a known problem or am i doing something wrong? -- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: a...@hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14 Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/grubmueller/kutzner http://www.mpibpc.mpg.de/grubmueller/sppexa -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] g_tune_pme and verlet
On 09/29/2014 07:17 PM, Carsten Kutzner wrote: On 29 Sep 2014, at 19:10, Åke Sandgren ake.sandg...@hpc2n.umu.se wrote: Hi! I'm trying to run g_tune_pme on a case with verlet lists, but i get complaints from mdrun that “With Verlet lists rcoulomb and rvdw should be identical” But does mdrun like your input file? Yes, it only fails when rcoulomb is changed. I.e. the first sequence of tests is ok. -- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: a...@hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14 Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] g_tune_pme and verlet
On 09/29/2014 09:54 PM, Mark Abraham wrote: IIRC this was fixed in 4.6.6 (check release notes). You can use a more recent g_tune_pme with older mdrun, in this case. Typical :-) Thanks. -- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: a...@hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14 Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
