And after "fixing" those two tests (-a 0.01)
I get this instead
===
b-an02 [~/Projects/easybuild-dev/easybuild-framework]$ less
/dev/shm/eb-ake/Amber/22.0/foss-2021b-AmberTools-22.3/test/kmmd/kmmd_pmemd/mdout.MPI.dif
918c918
< EELEC = 90.4140 EHBOND = 0. RESTRAINT =
0.4002
> EELEC = 90.4141 EHBOND = 0. RESTRAINT =
0.4259
919c919
< EAMBER (non-restraint) = 124.5939
> EAMBER (non-restraint) = 124.5681
### Maximum absolute error in matching lines = 2.58e-02 at line 919 field 4
### Maximum relative error in matching lines = 6.42e-02 at line 918 field 9
===
How about that one?
On 8/25/22 12:46, Åke Sandgren via AMBER-Developers wrote:
> 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>
>>>
>>> _______________________________________________
>>> AMBER-Developers mailing list
>>> AMBER-Developers.ambermd.org <mailto:AMBER-Developers.ambermd.org>
>>> http://lists.ambermd.org/mailman/listinfo/amber-developers
>>> <http://lists.ambermd.org/mailman/listinfo/amber-developers>
>>>
>>
>
--
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 - 05:30:05 PDT
