And if it should be +-0.01 kcal/mol the test needs to be something else
than -t 3 since that would allow up to +-0.09 kcal/mol
On 8/25/22 12:43, Åke Sandgren via AMBER-Developers wrote:
>
>
> 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
