[Pw_forum] (no subject)

[Isaiah Moses]

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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