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

[S Ling]

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.w... 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 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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