<div dir="ltr"><div dir="auto"><div><div>Easiest way to get started with Kogence might be to "Copy" an existing example first. For example, you might want to copy this example :-</div><div><a href="https://kogence.com/app/jobs/files/dashboard/-316%5EBand_structure_and_charge_density_in_110_plane_of_Si">https://kogence.com/app/jobs/files/dashboard/-316%5EBand_structure_and_charge_density_in_110_plane_of_Si</a><br></div><div><br></div><div>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. </div></div><div><br></div><div>Look at line #98. cat > <a href="http://si.scf.in">si.scf.in</a> << 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.</div><div><br></div><div>This is hsould get you going. Let me know if this does not work.</div><div><br></div><div>Answer to your specific questions:-</div><div><br></div><div>For uploading your input file you clicked on the "+" button, right? The same "+" button shows options for creating a directory as well.</div><div>See instructions here :-</div><div><a href="https://kogence.com/app/category/Quantum_Espresso">https://kogence.com/app/category/Quantum_Espresso</a><br></div><div>Look at Section: "Create a New Quantum Espresso Project from Scratch" -> "Step 2"<br></div><div><br></div><div>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.</div><div><br></div><div><div><br></div></div><div><br></div><div><br></div><div><div class="gmail_extra"><br><div class="gmail_quote">On Jul 20, 2017 5:39 AM, "Isaiah Moses" <<a href="mailto:imoses87@gmail.com" target="_blank">imoses87@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail-m_4696006020424390008quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div><div>Hi Titusi Forum, <br></div>I'm trying to run calculations on Kogence.com using quantum espresso but I'm not getting what command to give.<br><br></div><div>For instance, if I want to run an scf calculation?<br><br></div>Also, after uploading my input file, how do I create a 'directory' where I can save other files like pseudo potentials.<br><br></div>I shall appreciate your comment<br><div><br></div></div><div class="gmail_extra"><div class="gmail-m_4696006020424390008elided-text"><br><div class="gmail_quote">On Thu, Jul 20, 2017 at 2:16 AM, Titusi Forum <span dir="ltr"><<a href="mailto:titusiforum@gmail.com" target="_blank">titusiforum@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Try running your simulations on <a href="http://kogence.com" target="_blank">kogence.com</a>. <div>You would avoid dealing with all these issues.</div></div><div class="gmail-m_4696006020424390008m_-960556266091562098HOEnZb"><div class="gmail-m_4696006020424390008m_-960556266091562098h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 7:33 PM, Rajesh <span dir="ltr"><<a href="mailto:creativeidleminds@gmail.com" target="_blank">creativeidleminds@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>This may help</div><a href="https://www.physicsforums.com/threads/fortran-runtime-error-end-of-file.716352/" target="_blank">https://www.physicsforums.com/<wbr>threads/fortran-runtime-error-<wbr>end-of-file.716352/</a><br></div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057HOEnZb"><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 11:33 PM, Shishir Timilsena <span dir="ltr"><<a href="mailto:expressgucci@gmail.com" target="_blank">expressgucci@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">may i know what is this error about ??<br></div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645HOEnZb"><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 11:19 PM, Rajesh <span dir="ltr"><<a href="mailto:creativeidleminds@gmail.com" target="_blank">creativeidleminds@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">These are libraries you should install. You can Google how to install these</div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403HOEnZb"><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403h5"><div class="gmail_extra"><br><div class="gmail_quote">On Jul 18, 2017 22:58, "Shishir Timilsena" <<a href="mailto:expressgucci@gmail.com" target="_blank">expressgucci@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">what about scalapack ??? do we need to install it too ???<br><pre><br></pre></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 10:13 PM, Rajesh <span dir="ltr"><<a href="mailto:creativeidleminds@gmail.com" target="_blank">creativeidleminds@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><a href="https://www.open-mpi.org/software/ompi/v2.1/downloads/openmpi-2.1.1.tar.gz" target="_blank">https://www.open-mpi.org/softw<wbr>are/ompi/v2.1/downloads/openmp<wbr>i-2.1.1.tar.gz</a><br><div><br></div><div>Steps to install</div><div><br></div><div><div>Step – 1 :Download the latest openmpi package from here ;</div><div><br></div><div>Step- 2: Extract the openmpi package and open the directory ;</div><div><br></div><div>Step – 3: Configure the installation file</div><div><br></div><div>./configure --prefix="/home/user/.openmpi"</div><div><br></div><div>Step – 4: Install the program</div><div><br></div><div>make && sudo make install</div><div><br></div><div>Step – 5: Setup environment path and test mpirun</div><div>add these lines to bash.bashrc and profile in /etc folder </div><div><br></div><div>PATH="$PATH:/home/user/.openmp<wbr>i/bin"</div><div>LD_LIBRARY_PATH="$LD_LIBRARY_P<wbr>ATH:/home/user/.openmpi/lib/"</div></div><div><br></div><div>To test </div><div>run command mpirun and you should get te output</div><div><br></div><div><div>If everything goes fine, then you should see the following message :</div><div><br></div><div>mpirun could not find anything to do</div></div><div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028h5"><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 9:53 PM, Shishir Timilsena <span dir="ltr"><<a href="mailto:expressgucci@gmail.com" target="_blank">expressgucci@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div>ok i will try to install it<br></div>can u provide the link for it.<br></div>m using ubunut<br></div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507HOEnZb"><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 9:56 PM, Rajesh <span dir="ltr"><<a href="mailto:creativeidleminds@gmail.com" target="_blank">creativeidleminds@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">openmpi is a software that you will have to install first. Then compile qe with command<div> ./configure -enable-opennmpi. Only then you can use parallel version of qe. value is the number of processor you want to run the process.</div></div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507m_6181031254634789700HOEnZb"><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507m_6181031254634789700h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 9:20 PM, Shishir Timilsena <span dir="ltr"><<a href="mailto:expressgucci@gmail.com" target="_blank">expressgucci@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">may i know what is openmpi and [value] ???<br></div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507m_6181031254634789700m_-8991248262646083467HOEnZb"><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507m_6181031254634789700m_-8991248262646083467h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 18, 2017 at 9:29 PM, Rajesh <span dir="ltr"><<a href="mailto:creativeidleminds@gmail.com" target="_blank">creativeidleminds@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">for openmpi it is mpirun -np [value] <span style="font-size:12.8px">pw.x <</span><a href="http://scf.in/" style="font-size:12.8px" target="_blank">scf.in</a><span style="font-size:12.8px">> scf.out</span><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507m_6181031254634789700m_-8991248262646083467m_-4051692311377553123h5">On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <span dir="ltr"><<a href="mailto:expressgucci@gmail.com" target="_blank">expressgucci@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail-m_4696006020424390008m_-960556266091562098m_-1060152284360592057m_5126198146423093645m_-7518589055313298403m_8198153487653193189m_-5828959446889459028m_7465665235877822339m_3364774591693163507m_6181031254634789700m_-8991248262646083467m_-4051692311377553123h5"><div dir="ltr"><div><div>May i know what are the quantum espresso codes in Parallel machine ??<br></div>in serial i use, pw.x <<a href="http://scf.in" target="_blank">scf.in</a>> scf.out what is in parallel ??<br></div><br><br><br><br><br><br><br><br><br><br><br>Shishir Timilsena, M.Sc<br>St.xavier's College<br>Kathmandu,Nepal<br>e-mail: <a href="mailto:shishir.timilsena@gmail.com" target="_blank">shishir.timilsena@gmail.com</a><br>phone: <a href="tel:+977%20984-5196469" value="+9779845196469" target="_blank">+977 9845196469</a><br><br></div>
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