[Wien] Wien2k-parallel calculation

[shaymlal dayananda]

Dear Gain Abo
Thank you very much for the reply. 
As you guessed correctly I have not added the option -p to the optimize.job 
Truly. , I didn't know I have to do that. 

Now I change my script as "runsp_lapw -p -ec 0.001"
 Please let me know whether that is correct?  

Thank you for your attention 

Chami



--------------------------------------------
On Tue, 2/28/17, Gavin Abo <gsabo at crimson.ua.edu> wrote:

 Subject: Re: [Wien] Wien2k-parallel calculation
 To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
 Date: Tuesday, February 28, 2017, 7:23 AM
 
 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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