[Pw_forum] (no subject)

Thu Jul 20 16:59:25 CEST 2017

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 <titusiforum at gmail.com> 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" <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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>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
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-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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