I'm happy to allow 0.01 of a kcal/mol deviation. Will you make the commit
Ake?
Josh
On Thu, 25 Aug 2022 at 10:51, Åke Sandgren via AMBER-Developers <
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 Mobile: +46 70 7716134 Fax: +46 90-580 14
> WWW: http://www.hpc2n.umu.se
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Thu Aug 25 2022 - 02:30:03 PDT
