[Octopus-users] Parallel in k points

[Abram Van Der Geest]

Hi,

Thank you, I will look at the development version.  I was hoping to do  
a time-dependent calculation to look at the reaction of the electrons  
to an E-field and also possibly look at the absorption spectra if  
possible.

Thanks

Abram


On Aug 1, 2008, at 2:54 PM, Xavier Andrade wrote:

> Hi Abram,
>
> Unfortunately we haven't implemented parallelization in k points yet  
> but we will probably do it soon. Parallelization in domains is now  
> implemented for periodic systems in the development version. What  
> kind of information you would like to obtain for these systems?
>
> Cheers,
>
> Xavier
>
> On Fri, 1 Aug 2008, avanderg at mines.edu wrote:
>
>> Hi all,
>>
>> I apologize if this got sent twice my email client is acting up.
>>
>> I am trying to run a calculation for a single walled carbon nanotube
>> that is periodic in one direction (I have tried it periodic in 1  
>> and 3
>> directions).  But when I  try to run the ground state with
>> ParallelizationStrategy = par_kpoints I get an error message that  
>> says:
>>
>> * More than one node is available, but the this run mode can not run
>> in parallel
>> * Please select a ParallelizationStrategy compatible with
>> *   - par_domains
>>
>> But par_domians isn't set up to work with periodic systems.  So I
>> looked online and there is a to do list of things to go into version
>> 3.0.0 (I am running 3.0.0) and parallelization over k points was on
>> that list, but I couldn't find anything that confirmed that it had
>> been included.    I would appreciate any help I can get.  Oh and this
>> system runs in serial but takes a long time so I would like to be  
>> able
>> to parallelize it for future systems.
>>
>> Thanks
>>
>> Abram Van Der Gest
>>
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