Re: [Pw_forum] (no subject)

[Rajesh]

It will be better to run on 6

On Thu, Jul 20, 2017 at 9:18 AM, Shishir Timilsena 
wrote:

> suppose we have octa-core processor, can we run QE code as
> mpirun -np 8 ..
> or we have to use less no. of processors than we have for QE code like
> mpirun -np 7
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

[Shishir Timilsena]

suppose we have octa-core processor, can we run QE code as
mpirun -np 8 ..
or we have to use less no. of processors than we have for QE code like
mpirun -np 7
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

[Titusi Forum]

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  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 <
> expressgu...@gmail.com> wrote:
>
>> may i know what is this error about ??
>>
>> On Tue, Jul 18, 2017 at 11:19 PM, Rajesh 
>> wrote:
>>
>>> These are libraries you should install. You can Google how to install
>>> these
>>>
>>> On Jul 18, 2017 22:58, "Shishir Timilsena" 
>>> wrote:
>>>
 what about scalapack ??? do we need to install it too ???



 On Tue, Jul 18, 2017 at 10:13 PM, Rajesh 
 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 <
> expressgu...@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 
>> 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 <
>>> expressgu...@gmail.com> wrote:
>>>
 may i know what is openmpi and [value]  ???

 On Tue, Jul 18, 2017 at 9:29 PM, Rajesh <
 creativeidlemi...@gmail.com> wrote:

> for openmpi it is mpirun -np [value] pw.xscf.out
>
>
> On Tue, Jul 18, 2017 at 8:29 PM, Shishir Timilsena <
> expressgu...@gmail.com> wrote:
>
>> May i know what are the quantum espresso codes in Parallel
>> machine ??
>> in serial i use, pw.x  scf.out what is in parallel ??
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> Shishir Timilsena, M.Sc
>> St.xavier's College
>> Kathmandu,Nepal
>> e-mail: shishir.timils...@gmail.com
>> phone: +977 9845196469 <+977%20984-5196469>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://

[Pw_forum] Using Quantum Espresso on Cloud Supercomputers

[Titusi Forum]

Dear Quantum Espresso Community,

This may be useful to some of you. Kogence is offering
free cloud supercomputing for Quantum Espresso simulations of materials.
You can fire simulations on machines as good as 128cores on single node or
cluster many such nodes together. This is a nonprofit effort to match
excellent opensource such as Quantum Espresso with cloud supercompute power.

There are some 30+ public Quantum Espresso projects
that
you can fork, modify and execute. Alternatively, you can also create your
own project from scratch. You can keep project private or share it with
collaborators. Details are provided here :-

https://kogence.com/app/simulator/Quantum_Espresso

If you run into any issues, please feel free to contact me at mukul AT
alumni DOT stanford DOT edu. I would also appreciate any feedback you might
have for me.


Regards,
Mukul
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] estimating memory usage for vc-relax calculations

[Mohammadreza Karamad]

Dear Users,

I would like to perform tons of vc-relax calculations on a variety of
compounds. I would like to have a reliable estimate of the memory usage
before performing the calculations. I have already performed some vc-relax
calculations, and I am wondering if there is any way to use these actual
memory usage and find a functional form to estimate the memory usage for an
unknown structure. For example, finding a functional form that depends on
the number of atoms in the super cell.

Thanks!

Reza
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Band parallelization of EXX ACE in QE 6.1

[WF]

Thanks, this is a small case (16 Silicon) with ONCV pseudo potential. 
Run with 16 processors per node and 4 nodes (64 procs in total), with
nb=1,2,4,8 the results are all the same, and the ACE energies in the output
file are 

 ACE energy-9.83550603
 ACE energy-9.85593641
 ACE energy-9.86091525
 ACE energy-9.86195787
 ACE energy-9.86217893
 ACE energy-9.86222150

but with nb=16, the result is different:
 ACE energy-9.57847448
 ACE energy-7.73229301

==
&control
 calculation='scf',
 outdir='./',
 prefix="Si8",
 verbosity='high',
 disk_io = "none"
/

&system
 ibrav=2,
 celldm(1)=20.526,
 ntyp = 1,
 nat=16,
 ecutwfc=90,
 input_dft = "pbe0",
 exx_fraction = 0.1449
 exxdiv_treatment = 'gygi-baldereschi'
 ecutfock = 180
/
&electrons
  electron_maxstep=600,
  mixing_beta=0.7,
  conv_thr=1.0D-8,
/
ATOMIC_SPECIES
Si 28.0855 Si_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS alat
Si 0 0 0
Si 0.125 0.125 0.125
Si 0.25 0.25 0
Si 0.375 0.375 0.125
Si 0.25 0 0.25
Si 0.375 0.125 0.375
Si 0 0.25 0.25
Si 0.125 0.375 0.375
Si 0.25 0.25 0.5
Si 0.375 0.375 0.625
Si 0.25 0.5 0.25
Si 0.375 0.625 0.375
Si 0.5 0.25 0.25
Si 0.625 0.375 0.375
Si 0.5 0.5 0.5
Si 0.625 0.625 0.625
K_POINTS automatic
 4 4 4 0 0 0


Feng

>Message: 6
>Date: Tue, 18 Jul 2017 16:59:52 +0200
>From: Paolo Giannozzi 
>Subject: Re: [Pw_forum] Band parallelization of EXX ACE in QE 6.1
>To: PWSCF Forum 
>Message-ID:
>   
Content-Type: text/plain; charset="utf-8"
>
>There are no special restrictions on band parallellization of exact
>exchange, but since this has undergone a major reorganization recently,
>there might be corner cases that do not work as expected. If you have a
>reasonably-sized case that does not behave as expected, please submit it
>
>Paolo
>
>On Mon, Jul 17, 2017 at 11:49 PM, WF  wrote:
>
>> Dear everyone,
>>
>>  I am trying the new EXX-ACE in QE6.1 on a system consists of 215
>> atoms, and 933 electrons of spin up and 932 down, gamma point only. When
no
>> parallelization level is specified in the command line, it runs well.
With
>> ?nb 2, it runs much faster with the same result. But with ?nb 4, it gives
a
>> wrong result in the first iteration of EXX and everything followed is
>> wrong. Is there any restriction of the band parallelization here? Thanks.
>
>>
>>
>> Best regards,
>>
>> Feng
>>
>> --
>>
>> Dr. Feng Wu
>>
>> Postdoctoral researcher
>>
>> Department of Chemistry and Biochemistry
>>
>> University of California, Santa Cruz
>>
>> Phone: 831-459-2874 <(831)%20459-2874>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
>-- 
>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>-- next part --
>An HTML attachment was scrubbed...
>URL:
http://pwscf.org/pipermail/pw_forum/attachments/20170718/2b5b5754/attachment
-0001.html 



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] MoO3 input file

[Rajesh]

Just insert position vectors
a 0 0
0 b 0
0 0 c
and choose crystal in atomic positions and insert atom positions in load
coordinates.

On Wed, Jul 19, 2017 at 8:34 PM, hamed asadi  wrote:

> Hi dear all,
> I have a problem with making MoO3 input file for scf calculations.
> I have the cell parameters and atomic positions in crystal.
> How can I make the right input file with them?
> cell parameters are
> a(Angestrom)= 3.9624
> b= 13.860
> c=3.9671
> and positions are:
> Mo  0.08503   0.10133  0.25
> O 0.0348   0.22120   0.25
> O 0.5211   0.08807  0.25
> O 0.5219   0.4361   0.25
> Thank you in advance.
> H. Asadi
> K. N. Toosi university of technology
>
> --
> This message has been scanned for viruses and dangerous content by
> *KNTU Antispam System (E.F.A. Project)* , and
> is believed to be clean.
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Simulation Stops in the middle without any error.

[Rajesh]

Dr. Paulatto,

Thank you for your advice. nohup is for ssh or remote desktop sessions on
xrdp? I googled nohup and found that its for ssh sessions. Please correct
if I am wrong.

Thank you

Sincerely
Rajesh.

On Wed, Jul 19, 2017 at 8:29 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> Using a remote desktop is not the best way to run any simulation, if there
> is a network problem your simulation gets interrupted. You've better talk
> to some it expert in your institution (I'm sure there is one), or at the
> very least, use nohup
>
> kind regards
>
>
> 
>  Mail
> priva di virus. www.avast.com
> 
> <#m_-1776106326944236896_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>
> On 18 July 2017 at 12:13, Rajesh  wrote:
>
>> Dear QE users
>> I am new to quantum espresso. I am facing a problem. My simulations get
>> stopped in the middle without any error. What can be the possible reason? I
>> am running these simulations by accessing remote desktop.
>>
>> Please have a look at my terminal.
>>
>> *user@user:~/qe-6.1/BN_STW$ mpirun -np 35 pw.x > > B60.pw.out*
>> *user@user:~/qe-6.1/BN_STW$ *
>>
>> The terminal bypasses the script and goes to "user@user:~/qe-6.1/BN_STW$
>> ".
>>
>> Is this a bug? My simulations rarely get completed.
>>
>>
>> Thank you.
>>
>>
>> Sincerely,
>>
>> Rajesh
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] MaX Prize Call is open!

[Andrea Ferretti]

Dear all,

MaX - Materials at the Exascale [www.max-centre.eu] -
European Centre of Excellence on materials research via HPC and HPC towards the 
exascale - will award the

MAX PRIZE FOR FRONTIER HPC APPLICATIONS IN MATERIALS RESEARCH - 2017

to recognize frontier research, performed anywhere in the world,
that is enabled by enabled by Quantum ESPRESSO, SIESTA, Fleur, Yambo, AiiDA, 
and/or contributes to their advancement.

The prize is open to researchers both from industry and academia worldwide. 
Participation of all scientists and students is welcome; special attention will 
be given to applications from participants who are not directly related to the 
MaX partner teams.

Applications and info:
mailto: pr...@max-centre.eu
Prize page on MaX website: http://www.max-centre.eu/2017/07/18/prize/

MaX contacts:
http://www.max-centre.eu/
https://twitter.com/max_center2
i...@max-centre.eu


with best regards
Andrea

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] MoO3 input file

[hamed asadi]

Hi dear all, 
I have a problem with making MoO3 input file for scf calculations. 
I have the cell parameters and atomic positions in crystal. 
How can I make the right input file with them? 
cell parameters are 
a(Angestrom)= 3.9624 
b= 13.860 
c=3.9671 
and positions are: 
Mo 0.08503 0.10133 0.25 
O 0.0348 0.22120 0.25 
O 0.5211 0.08807 0.25 
O 0.5219 0.4361 0.25 
Thank you in advance. 
H. Asadi 
K. N. Toosi university of technology 


--
This message has been scanned by KNTU Antispam System (E.F.A. Project) and is 
believed to be clean.


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

Thanks Lorenzo,
No, I'm not answering "t" since I'm only interested in the special q points
for lambda.x input.

I guess I didn't succeed in modifying the code very well to take a negative
ibrav.

But I've being able to use an scf calculation to get the needed q-points as
suggested by Duc-Long.

With verbosity = 'high' , the output file of an scf calculation contains
the q-points I need.

Thanks a lot,
Isaiah

On Wed, Jul 19, 2017 at 3:57 PM, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> In a regular grid, the weight if every k point is the same: 1/number of
> points
>
> p.s. are you sure you are answering "t" to "write all k"?
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
>
>
> 
>  Mail
> priva di virus. www.avast.com
> 
> <#m_-1973080944073477224_m_-9188603420869571840_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Simulation Stops in the middle without any error.

[Lorenzo Paulatto]

Using a remote desktop is not the best way to run any simulation, if there
is a network problem your simulation gets interrupted. You've better talk
to some it expert in your institution (I'm sure there is one), or at the
very least, use nohup

kind regards


Mail
priva di virus. www.avast.com

<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

On 18 July 2017 at 12:13, Rajesh  wrote:

> Dear QE users
> I am new to quantum espresso. I am facing a problem. My simulations get
> stopped in the middle without any error. What can be the possible reason? I
> am running these simulations by accessing remote desktop.
>
> Please have a look at my terminal.
>
> *user@user:~/qe-6.1/BN_STW$ mpirun -np 35 pw.x  > B60.pw.out*
> *user@user:~/qe-6.1/BN_STW$ *
>
> The terminal bypasses the script and goes to "user@user:~/qe-6.1/BN_STW$
> ".
>
> Is this a bug? My simulations rarely get completed.
>
>
> Thank you.
>
>
> Sincerely,
>
> Rajesh
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Fwd: Error in lambda.x run

[Lorenzo Paulatto]

In a regular grid, the weight if every k point is the same: 1/number of
points

p.s. are you sure you are answering "t" to "write all k"?


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05


Mail
priva di virus. www.avast.com

<#m_-9188603420869571840_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum