[gmx-users] g_tune_pme and verlet
mark.j.abraham at gmail.com
Mon Sep 29 21:54:42 CEST 2014
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.
On Sep 29, 2014 7:47 PM, "Åke Sandgren" <ake.sandgren at hpc2n.umu.se> wrote:
> On 09/29/2014 07:17 PM, Carsten Kutzner wrote:
>> On 29 Sep 2014, at 19:10, Åke Sandgren <ake.sandgren at hpc2n.umu.se> wrote:
>>> 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: ake at hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14
> Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
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