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 <gs...@crimson.ua.edu> wrote: Subject: Re: [Wien] Wien2k-parallel calculation To: "A Mailing list for WIEN2k users" <wien@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 -----Inline Attachment Follows----- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html