[Pw_forum] (no subject)

Thu Jul 20 16:43:34 CEST 2017

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" <imoses87 at gmail.com> 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 <titusiforum at gmail.com> 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 <creativeidleminds at gmail.com>
> 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 <
>> expressgucci at gmail.com> wrote:
>>
>>> may i know what is this error about ??
>>>
>>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh <creativeidleminds at gmail.com>
>>> wrote:
>>>
>>>> These are libraries you should install. You can Google how to install
>>>> these
>>>>
>>>> On Jul 18, 2017 22:58, "Shishir Timilsena" <expressgucci at gmail.com>
>>>> wrote:
>>>>
>>>>> what about scalapack ??? do we need to install it too ???
>>>>>
>>>>>
>>>>>
>>>>> On Tue, Jul 18, 2017 at 10:13 PM, Rajesh <creativeidleminds at gmail.com>
>>>>> 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 <
>>>>>> expressgucci at gmail.com> 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 <creativeidleminds at gmail.com
>>>>>>> > 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 <
>>>>>>>> expressgucci at gmail.com> wrote:
>>>>>>>>
>>>>>>>>> may i know what is openmpi and [value]  ???
>>>>>>>>>
>>>>>>>>> On Tue, Jul 18, 2017 at 9:29 PM, Rajesh <
>>>>>>>>> creativeidleminds at gmail.com> 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 <
>>>>>>>>>> expressgucci at gmail.com> 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: shishir.timilsena at gmail.com
>>>>>>>>>>> phone: +977 9845196469 <+977%20984-5196469>
>>>>>>>>>>>
>>>>>>>>>>>
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>>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
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>>>>>>>>>
>>>>>>>>>
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-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria

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