[Smeagol-discuss] problem with the bulk calculation

[Tao K]

Dear Salvador,

Now, I know the program suspends after the "transport is along the
z-direction" notice is caused by the parallel calculations. When I want
to run the program in serial(with only one processor), however, it
suspends at the beginning (after Being MD step = 1), and I find the average load of the CPU is more than 200%. 

Could anyone give me some advices? Thanks a lot.

Best wishes,
Kun Tao


Salvador Barraza-Lopez wrote:
>  Dear Tao,
>
>  I don't know about the following part:
>
> siesta: Mulliken populations before mixing
> siesta: Mulliken populations before mixing
> siesta: Mulliken populations before mixing
> siesta: Mulliken populations after mixing
> siesta: Mulliken populations after mixing
> siesta: Mulliken populations after mixing
>
>  I have noticed the same issue you report. The hanging of the program
> after the "transport is along the z-direction" notice. I assume you
> are running the leads (bulk) calculation in parallel (more than 1
> processor). I have to run that part using a single processor.
> Hopefully your leads are not extremely big.
>
>  Best regards,
> Salvador.
>
> On Tue, 5 Feb 2008, Tao K wrote:
>
>> Dear Smeagol user,
>>
>> When I was trying to use Smeagol for bulk calculation ( Au(001)surface
>> ), the program finished the siesta part but ended with:
>>
>> "The transport is along the z direction"
>>
>> However, there were no *.HST, bulklft.DAT and bulkrgt.DAT files. So I
>> couldn't use them for transmission calculations.
>>
>> Moreover, in the output file, I found some strange information,such as:
>> siesta:   10   -36504.4537   -36508.4626   -36508.7272  0.0297 -3.4303
>> siesta: Mulliken populations before mixing
>> siesta: Mulliken populations before mixing
>> siesta: Mulliken populations before mixing
>> siesta: Mulliken populations after mixing
>> siesta: Mulliken populations after mixing
>> siesta: Mulliken populations after mixing
>> siesta:   11   -36504.4385   -36504.4214   -36504.6860  0.0001 -3.4005
>>
>> I used smeagol1.0b and siesta-1.3flp and had patch the smeagol with
>> patch-flp-0b-1.patch.  Could anyone give me advices? Thanks a lot.
>>
>> Attached below are my arch.make and output files.
>>
>> Sincerely yours,
>> Kun Tao
>>
>>