[Wien] Wien2k-parallel calculation

[Gavin Abo]

I'm doubtful that anyone can help with the information that you have 
provided.

I assume those scripts like qsub168h_1c are calling your optimize.job 
file.  If I remember correctly, the default optimize.job is generated 
from a template for a serial calculation.  The first thing to check 
would likely be: did you add the -p switch to the run[sp]_lapw statement 
in the optimize.job file that you are using for the calculation?

On 2/27/2017 11:08 AM, shaymlal dayananda wrote:
> Dear developers
>
> I am using WIEN2k module which I am using is in a supercomputer 
> located elseware and I remotely use it. I don't have a way to create 
> my own machine files, instead I use prepared machine files by them. 
> They have linked those scripts to my interface with different options. 
> (such as 8core_168hrs, 16cores_168hrs, 8core_ 8hrs...etc) Then I 
> select most suitable one to run my case.
>
> Now I was doing a volume optimization of my case with spin and spin 
> polarization added. Since the calculation is quite big with my complex 
> structure, I selected 32core_168 hrs machine file with 2048Mb memory. 
> But my supercomputer supporter contacted me and told that even though 
> I have requested 32 cores, that job is running only with a single 
> core. What exactly he has written me is copied below. But I am not 
> sure this. When I read roughly (I have only very little knowledge on 
> this software installing side) the user guide what I understood is it 
> is possible to run parallel with some MPI libraries.  But I wanted to 
> get this clarified from you.
>
> What he has said is ..
>
> I noticed that for the job you are running now you requested 32 cores 
> but the executable is serial and is running on one core. With that 
> said, for the schedule those requested resources count and can bring 
> down the priority for your jobs because it is like you are using the 
> whole 32 cores but for your computation you are just using one core. I 
> checked the executable of wien2k, I find out that there are some of 
> them parallel and others are serial. The parallel programs are those 
> with 'mpi' in their name like (*dstart_mpi hfc_mpi  hf_mpi  lapw0_mpi  
> lapw1c_mpi  lapw1_mpi lapw2c_mpi  lapw2_mpi  lapwso_mpi  nmrc_mpi 
> nmr_mpi*). So the others are serial. If you pick one of the programs 
> mentioned above (with mpi in their name), you can use one of the 
> scripts (*qsub48h_8c, qsub4h_8c, qsub72h_16c, qsub168h_8c, qsub168h_32c,**
> qsub168h_64c, qsub8h_8c*). Otherwise, if you pick another program 
> (different from the previous ones), in this case, your program is 
> serial and to run it, you can use the new script I just created 
> (*qsub168h_1c*). It should appear already in your interface.
>
> Thank you for your time
>
> Chami
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