# Kogence Forum

## Lammps and multiple RUN commands

1

Hi All

Trying to run a lammps script with two stages, namly a run command then "change something" and a second run command.

The job stops after the first run without any errors. Running exactly the same script on a local machine work fine.

Is there a limit on multiple "runs"?

Best.

RK

## Platform query from Physics

2

hello

what is the academic discount for subscription yearly thank you

Academic discounts are available to research supervisors that are using Kogence for grant research at accredited university or to instructors that are using Kogence for teaching simulation/modeling course at accredited university. If this applies to you please contact admin@kogence.com or use Contact Us link on this site.

## Platform query from Physics

2

Hello

my question is about the yearly subscription

how many cpu credit per year i will get

thank you

With yearly subscription you get the ability to purchase larger discounted blocks of cpu credits. Please check the pricing page.

## Platform query from IyorzorBenjamin

1

How can one determine an exact or approximate computational time for a job?

## Platform query from Bppandey

1

Hello, I am not able to download To see detailed step-by-step instructions on how to use Quantum Espresso on Kogence free cloud supercomputing platform [click here].

I would like rum my own input file on this platform. Kindly assist me in this regards

## Platform query from Bppandey

2

Hello Sir,

i need some help and clarification

i have copied one public simulation Band structure and charge density in 110 plane of SiA just testing

and star to run...

all is ok...results directory created

at visulization point..

i am unable to select the plotting programe..

so taht i can see my results...

all files of results folder created with the help of gnuplot but not able to launch in visulization due to non availability of the gnuplot software in simulation tool

once the visulization gone..how could i awake this without whole run of simulation?

ok..i thing i am wondering..in every samall single run it will take 8 creadit to run..so..it is very costlier compare to others such as sabalcore which i had used for VNL-ATK some times agao?

so why simulation of qe software chargable if within 1 hours...?

again detected 8 credits..just enquring to know more about the process..plz..don't mind

but cpu number not editable as i am runinng the code..

let i need only 4 cpu for smal rum for 25 min sufficient..

sorry to say i couldn't get properly..."After that, within that one hour, you can use that 8cpu machine for any number of simulation and you will not be charged again."

it it means..i can run same examples or others...within that 1 hours..

so..if i am selecting 16 means simply..charagable of 16 credit..

ok..got it

i also..knew Mukul sir..through his father working in same organization few years..ago..and i was much keen to remote simmulation..so think...i can start now..:)

hello Gauss..if correctly guess you..

i still naot able to edit the no of processor..

also..i have run the same example within 1hours i hope so..but it again detected 8 credit..

as you told me..within one hours, i could run same or other examples..

so is it i am doing some mistakes sothat this credit is detected? Kindly assist me in this regards...because i have used few month ago..sabalcore cluster but they detected the same amount at which the cpu busy for that time(core-cpu hours)

although you explain the working of kogence i understand..

but not understood how could i save and manage my precious cpu credit with maximum yields..that is the concern overall..I think you got my problem.

Wow..by just clicking..i am able to select..the other machine with 4 core...now my last quaestion...as already asked...

but not understood how could i save and manage my precious cpu credit with maximum yields..that is the concern overall..I think you got my problem.

....sorry again..

4 CPUs, 3.75 GiB Memory (Intel Xeon, Haswell) this memory is total or 3.75Gb/CPU?

which plotting program are you trying to use?

gnuplot is builtin utility of Linux. In the Settings->Software dropdown, you can add a terminal (xterm or gnome-terminal). terminal will show up inside the Visualization tab. You can start gnuplot from the terminal.

Again in the Settings-Software drop down option

you can remove the main simulation sofwtare and just add terminal.

your results from previous run will still be in the job folder that you can chart in the gnuplot

after removing main software and adding terminal, Run again. This time you will see terminal and your folder will have all files from previous run.

No it will not. This is how it works.

Lets say you start a simulation is 8cpu machine. You will be charged 8 credits immediately when simulation machine starts. Lets say your simulation ended in 45 minutes. Now you add gnu-plot and start again on 8cpu machine. This time you will not be charged because you already paid for full 1 hr.

Here is other situation. Lets consider same example as above. You started your simulation on 8cpu machine and your simulation ended in 45minutes. Next day you want to chart the data. You can login next day and start new 1cpu machine. Remove main sofwtare, add terminal. You can then chart your data from previous run. This time you will only be charged 1credit because you are using only 1cpu.

Minimum credits charged go in hourly increments. #CPU selected * number of hours used. If you started an 8CPU machine. You will be charged 8credits right away. After that, within that one hour, you can use that 8cpu machine for any number of simulation and you will not be charged again.

CPU number is editable. Go to Settings -> Machine.

yes. make sure you use same machine type in the settings-> machine.

You are welcome.

Let us know if you have any further questions.

## Platform query from Mehdi

1

Hello,

i 'am traiying to open the step-by-step instructions on how to use quantum espresso on Kogence but web page failed to open. could you help me about it please ?

## Platform query from Pcosta

2

hello

I need help

I would like to run quantum espresso

but I did not understand very well how to do it

ok thank you

ok

thank for the example

usually I just run .pw

I don't need other

ok

but can I upload pseupotential that I need?

exactly

i need to check this

I am going to try

If I need help I will contact again here

it seems pretty easy

and the service is expensive?

example

I need to compute calculation that may take 2 days on 32 processor

how much will be?

ok

and another question

the allocation of cpu and memory is automatic?

I was used to set

ok

ok

that's cool

thanks a lot

but sorry

maybe I am wrong

if I use 32 processor for 48 hrs

it will be about 31 dollar

is it right?

just for one job

if I have to do it for 20 jobs will be about 600 dollars

it looks expensive to me

ok ok

but the calc I have to rub are quite heavy

more than 100 atoms

example

right now I am using a cluster of university

last job I submitted was run in 64 cpu for 4 days...

yes for sure

I am researcher at university

how much would be the discount?

ok ok

thanks

thanks for all the information

sorry but now I have to go

Give me 1 min. Let me send you an example

https://kogence.com/app/docs/Topic:Usu1m53994mbb04h

let me know if this helps

We run quantum espresso in kogence using a shell script. Your input files goes inside this shell script.

Above link has a functional model, I suggest you copy this model, give it a newname and then modify the shell script with your own input file.

sure.

go to files tab, maybe create a new folder and then upload there

make sure you provide path in the shell script. use relative paths.

sure. you will generally get faster reply if you post your question on forum. that way multiple support staff can pick up your question.

You can check the pricing page. Generally you get very good price if you purchase larger compute credit blocks. I believe it is abot \$0.02/cpu/hr

yes it is. you will just go to settings->machine and pick whichever machine you want to run it on.

we user SLURM scheduler and automatically do MPI wrapping and everything else and automatically generate schduler submission file and submit it for you. you dont see any of those details.

let us know if you have any further questions.

If you are using all these machines 100% capacity and 100% of time, then yes. That looks right. You can use same machine for multiple jobs.

For example, you started a simulation on 4cpu machine and selected ime limit as 1hr but it ended in 25mins. You can start a different simulation on same machine type and you will not be charged again.

Similarly, you dont have to pick 32 core machine if your job does not need all 32 cores. You can pick most suitable machine for any given job.

In that case, your numbers appear to be right. By the way we are most cost effective service if you have looked around. We are about 1/5th of amazon, for example.

I can totally sympathize with you. I used to do same back in school. That is the motivation for starting this service. Hopefully you find it useful and cost effective.

By the way we offer discounts for academic research (if it is funded by public agency) as well as for classroom teachings. If any of those apply to you.

Well, it would be better if you have the research supervisor or instructor contact us through Contact link on website. It is customization depending on needs.

Generally speaking, if research supervisor is requesting grant from a public agency for computing resources on kogence then we gaurantee that you will get twice the amount of computing power that you will otherwise get either on government cluster or onpremise cluster for same amount of funding.

On the other hand, if a course instructor uses kogence for all computing needs of a scientific modeling course in a university then we provide same amount of computing that was used in first semester for the second semester for free.

## Platform query from Esi

1

Hello. I can not upload the files!

1

## Platform query from ChijiokeMokogwu

1

oI want to run a test project on quantum espress

I want to run a project in quantum espresso

## Platform query from ChijiokeMokogwu

1

I am looking at your platform

I am from the university of Benin , Benin City Nigeria

## Running Quantum Espresso

6
Summary by Mukul

I have challenges in running Quantum Espresso. An Example command for my project (mpirun -np 4 pw.x < HfPtPb.scf.in > HfPtPb.scf.out) does not run. Secondly the step-by-step documentation online does not work. Please help me out.

Easiest way to get started with Kogence is to fork/copy an existing model and then modify the input file.

Take a look at this model for example: Band structure and charge density in 110 plane of Si

First, you dont need to wrap commands with MPI. We take care off MPI, OMP, Job scheduling etc automatically.

Secondly, on kogence, we provide input to quantum espresso as a shell script. Look at the Files tab of the above mode https://kogence.com/app/jobs/files/view/-316%5EBand_structure_and_charge_density_in_110_plane_of_Si%5E-1983582855%5Erun_example.sh

Take your input file and paste it between line 90 and 130.

You might have to change a paths and/or names of pseudopotentials etc.

Let me know if you have any further question.

Give me another 2 hours

Let me say this. My problem has been resolved. A big that to Kogence and you all who help out. I am grateful. Kogence especially has made history, over here in Nigeria where I am from. I want to say thank you

Also thank Mukal, I would not have done it without you.

2

@Esi

What problems are you facing with upload?

1/ Make sure you are logged-in.Try logging-out and logging back in.

2/ Make sure you own the model. You can only upload files in your own models or models shared with you. If you are using a public model from Model Library then make sure you first copy the model.

Let us know if you are still having issues. Posting your question in Forum will get you quicker help.

@Esi

## Computational time for a job

1

Which software are you using?

Generally speaking, if you go to files tab, you should see ___titusiOutput file. Depending upon which software you are using, you may have time stamps in that file.

You can also start your job on a terminal and put your own "tick/tock" type time stamps.

Let us know if you need more help? We can show you how to do that.

## Quantum Espresso step-by-step instructions

1

Category:Quantum Espresso

## Platform query from Mehdi

2

Hello, my question concerns the use of the credits. If 1cpu credits = 1 cpu for 1 hour, how can i use the 200 cpu credits in term of number of cpus and hours, for exemple can i use mor than 1 cpu for more than one hour ?

thank you

@Mehdi,

We have single nodes with multiple cpu's. For example, if you run a simulation on a single node with 8 cpu for 2 hours then you will consume ${\displaystyle 8\times 2=16}$ credits.

You can also do cluster computing. Kogence clusters scale-up and scale-down automatically depending upon the job you submit. Lets say you submitted a job that needs 10 node cluster with 8 cpu's each and each node runs for 2 hours. Then you will need ${\displaystyle 10\times 8\times 2=160}$ credits.

Let us know if you have any further questions.

## Platform query from KogenceDemo

3

Hi Gauss

I would like to create a new Team but I got the error:

Please try again. This issue is resolved.

Make sure you do add @KogenceDemo as one of the team members with admin rights.

Please let us know if you are still facing issues.

@Adophobr your trial will expire on Monday. Let us know if you need any further assistance.

## Platform query from Mhdkunle

2

hi, good day

I need guide on how to calculate elastic constant in quantum espresso

Any body with idea on how to go about it will be highly appreciated

Thanks

https://www.researchgate.net/post/How_do_I_find_the_elastic_constants_using_PWscf_Quantum_Espresso

We have some examples on Kogence using LAMMPS:

Simulation of elastic constant of Si (diamond lattice)

## Platform query from Alberto1

2

why gpu is not availble in list

gpu is available under serviced plan not in free plan.