Re: [Wien] Wien2k-parallel calculation
For a parallel spin polarized volume calculation, that looks fine (correct). However, it is not fine if you are doing both a volume (lattice parameter) and atomic position optimization together like that shown in the file at the "Structure optimization-notes (pdf)" link on the WIEN2k textbooks web page: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/ As seen in the "min_lapw -h" program description of section "5.3.2 Minimization of internal parameters (min lapw)" on page 76 of the WIEN2k 16.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ], you would then need something like: min_lapw -p -sp On 3/1/2017 3:48 PM, shaymlal dayananda wrote: 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 ___ 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
Re: [Wien] Wien2k-parallel calculation
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
Re: [Wien] Wien2k-parallel calculation
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 ___ 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] Wien2k-parallel calculation
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 ___ 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
