[CP2K:8785] NPT and non-local vdw functional

[Wei Lai]

Yes, I set SYMMETRY ORTHORHOMBIC and it always worked with NPT_F.

Wei

On Wednesday, March 8, 2017 at 3:21:30 AM UTC-5, S Ling wrote:
>
> OK. Maybe your cell has higher symmetry (e.g. cubic or orthorhombic) than 
> mine. I had cp_fm_cholesky_decompose type problems with NPT_F combined with 
> SYMMETRY MONOCLINIC in one of my previous calculations, and I solved the 
> problem by setting SYMMETRY to NONE. I thought you had the same problem. 
> It's good to know NPT_F works with other cell symmetries.
>
> SL
>
> On 7 March 2017 at 21:14, Wei Lai <wei.... at gmail.com <javascript:>> 
> wrote:
>
>> Dear Juerg and SL,
>>
>> Our high performance computation center just underwent maintenance today 
>> and it seemed the problem went away.  I don't know why but thanks for your 
>> help and suggestion.
>>
>> BTW, I think setting SYMMETRY just adds a constraint and I can use both 
>> NPT_F and setting SYMMETRY to something other than "NONE".
>>
>> Wei
>>
>> On Tuesday, March 7, 2017 at 5:00:07 AM UTC-5, S Ling wrote:
>>>
>>> Hi
>>>
>>> Yes, NPT_F works with non-local van der Waals functionals. You didn't 
>>> provide your input, but I suspect you set SYMMETRY to something other than 
>>> NONE in the &CELL subsection, which is not allowed in NPT_F simulations.
>>>
>>> SL
>>>
>>> On 7 Mar 2017 04:51, "Wei Lai" <wei.... at gmail.com> wrote:
>>>
>>>> Dear Juerg and SL,
>>>>
>>>> Our high performance computation center just underwent maintenance 
>>>> today and it seemed the problem went away.  I don't know why but thanks for 
>>>> your help and suggestion.
>>>>
>>>> BTW, I think setting SYMMETRY just adds a constraint and I can use both 
>>>> NPT_F and setting SYMMETRY to something other than "NONE".
>>>>
>>>> Wei
>>>>
>>>> On Tuesday, March 7, 2017 at 5:00:07 AM UTC-5, S Ling wrote:
>>>>>
>>>>> Hi
>>>>>
>>>>> Yes, NPT_F works with non-local van der Waals functionals. You didn't 
>>>>> provide your input, but I suspect you set SYMMETRY to something other than 
>>>>> NONE in the &CELL subsection, which is not allowed in NPT_F simulations.
>>>>>
>>>>> SL
>>>>>
>>>>> On 7 Mar 2017 04:51, "Wei Lai" <wei.... at gmail.com> wrote:
>>>>>
>>>>>> Dear cp2k users and developers,
>>>>>>
>>>>>> I am wondering if non-local vdw functionals (e.g. optB88, rvv10) are 
>>>>>> compatible with NPT_F ensemble.  I tried both of these functionals and got 
>>>>>> stuck on the second timestep, without giving any warning/error message.  
>>>>>> When I switched to NVT ensemble, everything worked just fine.
>>>>>>
>>>>>> Regards, Wei
>>>>>>
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