[CP2K-user] [CP2K:17859] Re: Vibrational analisys

[Lucas Lodeiro]

I launch the calculation with 12 nodes with 5 energy evaluations per
replica output (12*5=60) and 24 nodes with 3 energy evaluations per replica
output (24*3=72). Also the resulting frequencies differ in 0.1cm⁻¹ at most.

El jue, 13 oct 2022 a las 13:19, Marcella Iannuzzi (<marci.akira at gmail.com>)
escribió:

> Dear Lucas
>
> In the main output you should find how the calculations are distributed
> among the processors' groups.
> It is possible that some calculations are done more than once to avoid
> that processors remain idle.
> What happens if you run the 48 calculations with 24 cores?
> Kind regards
> Marcella
>
> On Thursday, October 13, 2022 at 5:38:28 PM UTC+2 Lucas Lodeiro wrote:
>
>> Hi Marcella,
>>
>> I expressed it badly, I want to say that each displaced atomic
>> configuration needs an energy+gradient calculation, this is 6N
>> energy+gradient evaluations, plus the minimum energy geometry. Of course
>> the number of output files is equal to the replica layout, but my problem
>> is that the number of energy+gradient evaluations into all these replica
>> outputs is not equal to 6N.
>> A practical example, I have an 8 atom isolated molecule, so it needs 48
>> energy+gradient evaluations which are printed in the main output correctly.
>> I launched this calculation in a node with 20 cores, so the replica layout
>> is 20 and there are 20 output files. When I see these output files I check
>> there are 5 energy computations into each output, so there are 5*20=100
>> energy evaluations. This is the point which makes me worried. I do not
>> understand why there are that huge amount of energy evaluations when 6N=48.
>>
>> Regards - Lucas
>>
>> El mié, 12 oct 2022 a las 4:51, Marcella Iannuzzi (<marci... at gmail.com>)
>> escribió:
>>
>>>
>>> Hi Lucas
>>>
>>> The number of output files of the type ${projectname}-r-#.out
>>> should be equal to REPLICA| layout of the replica grid, number of groups
>>> and not to 6N
>>>
>>> Kind regards
>>> Marcella
>>>
>>> On Wednesday, October 12, 2022 at 12:35:08 AM UTC+2 Lucas Lodeiro wrote:
>>>
>>>> Hello all,
>>>>
>>>> I have a detailed doubt about the files and data printed for a
>>>> vibrational analysis. AFAIK, the calculation is done by numerical
>>>> differentiation of gradients (differentiation in both directions and
>>>> average them) so for a molecule with N atoms it needs 6N calculations,
>>>> which is clearly printed in the main output. Also, each
>>>> replica/configurationn (6N) is computed and a particular output is printed
>>>> for each one.
>>>> Up to this point everything looks fine, but when I see the particular
>>>> replica output, there are 5 energy computations into the output... I would
>>>> expect just one.
>>>> Why is this happening? Am I missing something?
>>>>
>>>> Regards - Lucas
>>>>
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