On 8/25/22 11:28, Josh Berryman wrote:
> I'm happy to allow 0.01 of a kcal/mol deviation. Will you make the
> commit Ake?
The test needs to do -t 3 apparently, I misinterpreted the -t flag
initially.
I don't have commit access to the repo, only read (I hope)
> Josh
>
> On Thu, 25 Aug 2022 at 10:51, Åke Sandgren via AMBER-Developers
> <amber-developers.ambermd.org <mailto:amber-developers.ambermd.org>> wrote:
>
> Hi!
>
> When building here with GCC 11.2.0 I get a small diff in kmmd_pmemd
> test
> results. Should the test be changed from dacdif -t 2 to dacdif -t 1 or
> is that to aggressive?
>
> ===
> b-an02 [/scratch/ake/amber22/amber22_src]$ cat
> /dev/shm/eb-ake/Amber/22.0/foss-2021b-AmberTools-22.3/test/kmmd/kmmd_pmemd/mdout.dif
> 919c919
> < EAMBER (non-restraint) = 124.42
> ---
> > EAMBER (non-restraint) = 124.41
> ===
>
> ===
> b-an02 [/scratch/ake/amber22/amber22_src]$ cat
> /dev/shm/eb-ake/Amber/22.0/foss-2021b-AmberTools-22.3/test/kmmd/kmmd_pmemd_gb/mdout.dif
> 803c803
> < EELEC = 42.26 EGB = 40.14 RESTRAINT =
> 1.20
> ---
> > EELEC = 42.26 EGB = 40.14 RESTRAINT =
> 1.19
> ===
>
> --
> Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
> Internet: ake.hpc2n.umu.se <mailto:ake.hpc2n.umu.se> Mobile: +46 70
> 7716134 Fax: +46 90-580 14
> WWW: http://www.hpc2n.umu.se <http://www.hpc2n.umu.se>
>
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>
--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake.hpc2n.umu.se Mobile: +46 70 7716134 Fax: +46 90-580 14
WWW: http://www.hpc2n.umu.se
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Received on Thu Aug 25 2022 - 04:00:02 PDT
