Great Titusi! I appreciate your response. I shall give it a trial.
But I'm being logged out too frequently. In a minute or two I will have to log in again and again. Is there a way of disallowing that? Kind regards, Isaiah On Thu, Jul 20, 2017 at 3:43 PM, Titusi Forum <[email protected]> wrote: > Easiest way to get started with Kogence might be to "Copy" an existing > example first. For example, you might want to copy this example :- > https://kogence.com/app/jobs/files/dashboard/-316%5EBand_ > structure_and_charge_density_in_110_plane_of_Si > > After copying, click on the "Files" tab. Now double-click on the > run_example.sh file in that example. This will open the file in a code > editor. Now you can edit that file. > > Look at line #98. cat > si.scf.in << EOF. From this line to line #131, we > are creating *.in file. You can replace these files with your *.in file > content here. Make sure you don't change the file paths such as path to > pseudo etc. Leave those lines as it is. > > This is hsould get you going. Let me know if this does not work. > > Answer to your specific questions:- > > For uploading your input file you clicked on the "+" button, right? The > same "+" button shows options for creating a directory as well. > See instructions here :- > https://kogence.com/app/category/Quantum_Espresso > Look at Section: "Create a New Quantum Espresso Project from Scratch" -> > "Step 2" > > For the software command, click on "Settings" in top/right toolbar (third > level). It will open a forth level of toolbar with two subtabs -- one for > "Machines" and other for "Software". In the "Software" subtab, select > "Quantum Espresso" from the dropdown and type "./run_example.sh" in the > empty text box. We run QE through shell script. Your *.in file is inside > our *.sh file. Open any *.sh file on Kogence to see where *.in goes. > > > > > > On Jul 20, 2017 5:39 AM, "Isaiah Moses" <[email protected]> wrote: > > Hi Titusi Forum, > I'm trying to run calculations on Kogence.com using quantum espresso but > I'm not getting what command to give. > > For instance, if I want to run an scf calculation? > > Also, after uploading my input file, how do I create a 'directory' where I > can save other files like pseudo potentials. > > I shall appreciate your comment > > > On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum <[email protected]> > wrote: > >> Try running your simulations on kogence.com. >> You would avoid dealing with all these issues. >> >> On Tue, Jul 18, 2017 at 7:33 PM, Rajesh <[email protected]> >> wrote: >> >>> This may help >>> https://www.physicsforums.com/threads/fortran-runtime-error- >>> end-of-file.716352/ >>> >>> On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena < >>> [email protected]> wrote: >>> >>>> may i know what is this error about ?? >>>> >>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh <[email protected]> >>>> wrote: >>>> >>>>> These are libraries you should install. You can Google how to install >>>>> these >>>>> >>>>> On Jul 18, 2017 22:58, "Shishir Timilsena" <[email protected]> >>>>> wrote: >>>>> >>>>>> what about scalapack ??? do we need to install it too ??? >>>>>> >>>>>> >>>>>> >>>>>> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh <[email protected] >>>>>> > wrote: >>>>>> >>>>>>> https://www.open-mpi.org/software/ompi/v2.1/downloads/openmp >>>>>>> i-2.1.1.tar.gz >>>>>>> >>>>>>> Steps to install >>>>>>> >>>>>>> Step – 1 :Download the latest openmpi package from here ; >>>>>>> >>>>>>> Step- 2: Extract the openmpi package and open the directory ; >>>>>>> >>>>>>> Step – 3: Configure the installation file >>>>>>> >>>>>>> ./configure --prefix="/home/user/.openmpi" >>>>>>> >>>>>>> Step – 4: Install the program >>>>>>> >>>>>>> make && sudo make install >>>>>>> >>>>>>> Step – 5: Setup environment path and test mpirun >>>>>>> add these lines to bash.bashrc and profile in /etc folder >>>>>>> >>>>>>> PATH="$PATH:/home/user/.openmpi/bin" >>>>>>> LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/.openmpi/lib/" >>>>>>> >>>>>>> To test >>>>>>> run command mpirun and you should get te output >>>>>>> >>>>>>> If everything goes fine, then you should see the following message : >>>>>>> >>>>>>> mpirun could not find anything to do >>>>>>> >>>>>>> >>>>>>> On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena < >>>>>>> [email protected]> wrote: >>>>>>> >>>>>>>> ok i will try to install it >>>>>>>> can u provide the link for it. >>>>>>>> m using ubunut >>>>>>>> >>>>>>>> On Tue, Jul 18, 2017 at 9:56 PM, Rajesh < >>>>>>>> [email protected]> wrote: >>>>>>>> >>>>>>>>> openmpi is a software that you will have to install first. Then >>>>>>>>> compile qe with command >>>>>>>>> ./configure -enable-opennmpi. Only then you can use parallel >>>>>>>>> version of qe. value is the number of processor you want to run the >>>>>>>>> process. >>>>>>>>> >>>>>>>>> On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena < >>>>>>>>> [email protected]> wrote: >>>>>>>>> >>>>>>>>>> may i know what is openmpi and [value] ??? >>>>>>>>>> >>>>>>>>>> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh < >>>>>>>>>> [email protected]> wrote: >>>>>>>>>> >>>>>>>>>>> for openmpi it is mpirun -np [value] pw.x <scf.in> scf.out >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena < >>>>>>>>>>> [email protected]> wrote: >>>>>>>>>>> >>>>>>>>>>>> May i know what are the quantum espresso codes in Parallel >>>>>>>>>>>> machine ?? >>>>>>>>>>>> in serial i use, pw.x <scf.in> scf.out what is in parallel ?? >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> Shishir Timilsena, M.Sc >>>>>>>>>>>> St.xavier's College >>>>>>>>>>>> Kathmandu,Nepal >>>>>>>>>>>> e-mail: [email protected] >>>>>>>>>>>> phone: +977 9845196469 <+977%20984-5196469> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> _______________________________________________ >>>>>>>>>>>> Pw_forum mailing list >>>>>>>>>>>> [email protected] >>>>>>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> _______________________________________________ >>>>>>>>>>> Pw_forum mailing list >>>>>>>>>>> [email protected] >>>>>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> _______________________________________________ >>>>>>>>>> Pw_forum mailing list >>>>>>>>>> [email protected] >>>>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> _______________________________________________ >>>>>>>>> Pw_forum mailing list >>>>>>>>> [email protected] >>>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> _______________________________________________ >>>>>>>> Pw_forum mailing list >>>>>>>> [email protected] >>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>>> >>>>>>> >>>>>>> >>>>>>> _______________________________________________ >>>>>>> Pw_forum mailing list >>>>>>> [email protected] >>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>> >>>>>> >>>>>> >>>>>> _______________________________________________ >>>>>> Pw_forum mailing list >>>>>> [email protected] >>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>> >>>>> >>>>> _______________________________________________ >>>>> Pw_forum mailing list >>>>> [email protected] >>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>> >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Isaiah Abu Moses > Graduate Student, > Physics Department, > University of Ibadan, > Nigeria > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria
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