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 likeyou 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 shouldappear already in your interface. Thank you for your time Chami
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