[CP2K-user] [CP2K:22191] Re: ONIOM in CP2K

[Marcella Iannuzzi]

Shouldn't you pass to each FORCE_EVAL its own coordinates file?
See the test cp2k/tests/FE/regtest-1/Solv_alch_chng_simpl.inp
In your input it seems that each FORCE_EVAL gets the same coordinate file
Kind regards
Marcella


On Thursday, April 16, 2026 at 2:40:36 PM UTC+2 dstor... at googlemail.com 
wrote:

> Hi Marcella,
>
> Thanks for your response. 
>
> I tried including MULTIPLE_SUBSYS T in the MULTIPLE_FORCE_EVALS section 
> and unfortunately that gives me the same error as before. 
>
> I have also tried varying the size of my QM region. This system has 4 
> cations and 4 cations in it with an overall charge of 0. I’ve tried having 
> my QM region as;
>
> -              -   1 cation (Charge 1)
>
> -              -   1 cation + 1 anion (Charge 0)
>
> These unfortunately produce similar errors to above.
>
> Kind regards,
> Daniel
>
> On Wednesday, April 15, 2026 at 5:01:14 PM UTC+1 Marcella Iannuzzi wrote:
>
>> Hi 
>>
>> I think you need to specify 
>> MULTIPLE_SUBSYS 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html#CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS>
>>  T
>>
>> in &MULTIPLE_FORCE_EVALS .. &END
>>
>>  Kind regards
>> Marcella
>>
>> On Tuesday, April 14, 2026 at 5:27:49 PM UTC+2 dstor... at googlemail.com 
>> wrote:
>>
>>> Hi everyone,
>>>
>>> To provide some context, I am working with an iridium organometallic 
>>> salt, [Ir(PONOP)(H)Me][BArF4] and my goal here is to do a QM/MM type 
>>> calculation where my MM region is treated with xTB.
>>>
>>> I have tried my best to piece together an ONIOM input file from what 
>>> I’ve seen on the internet but it’s not quite right. I keep getting a 
>>> CPASSERT error suggesting that there is an issue with how the fragments are 
>>> numbered? I’ve double-checked those and it looks correct to me.
>>>
>>> My QM region (Fragment 1) are atoms 406-545
>>>
>>> My xTB region (Fragment 2) are atoms 1-405
>>>
>>> Any help with this issue or information on how to correctly construct an 
>>> ONIOM input file would be much appreciated. I have attached my attempt and 
>>> output files below.
>>>
>>> Thanks,
>>>
>>> Daniel
>>>
>>

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