[Pw_forum] Running Environ with pw.x

Oliviero Andreussi oliviero.andreussi at usi.ch
Thu Sep 15 18:21:53 CEST 2016 

Dear Rolly,

The simplest way to tell if the installation went wrong is what you did, check the output and look for Environ-specific messages. Since there are none, I would start by double checking that the steps necessary to install Environ went fine.
These are the steps as reported in the Environ/README file


    1) in QE main dir run the script addsonpatch.sh

          ./install/addsonpatch.sh Environ Environ/src Modules -patch

    2) in PW/src dir run

          ../../Environ/patches/environpatch.sh -patch

    3) in install dir run

          ./makedeps.sh -addson Modules Modules

          ./makedeps.sh PW/src

    4) in QE main dir re-compile pw and neb

          make pw

          make neb

    5) run pw.x with argument pw.x -environ

step 1 should generate some *Environ* files around the QE directories, in particular there should be a Environ_PATCH file in the main directory, a make.inc.preEnviron file, an Environ.inc file inside Modules and, most importantly, there should be some new files inside Modules which are actually links to the files in Environ/src/. See if you have these files in your QE directory and check that they are not empty.

step 2 should patch the plugin_*something*.f90 files inside PW/src/, if this step went fine you should see some extra lines of code within the ***Environ markers in those files. For example the PW/src/plugin_clean.f90 file after the patch should look like this

! Copyright (C) 2013 Quantum ESPRESSO group

! This file is distributed under the terms of the

! GNU General Public License. See the file `License'

! in the root directory of the present distribution,

! or http://www.gnu.org/copyleft/gpl.txt .

!

subroutine plugin_clean(lflag)

!

! This routine is used for cleaning calls

! from plugins

! DO NOT REMOVE THE TAGS ! ***ADDSON_NAME KIND_OF_PATCH***

!

USE plugin_flags

!

! ***Environ MODULES BEGIN***

!Environ patch

USE    environ_init, ONLY : environ_clean

!Environ patch

! ***Environ MODULES END***

!

implicit none

!

LOGICAL, INTENT(IN) :: lflag

!

! ***Environ VARIABLES BEGIN***

! ***Environ VARIABLES END***

!

! ***Environ CALLS BEGIN***

!Environ patch

if(use_environ) CALL environ_clean(lflag)

!Environ patch

! ***Environ CALLS END***

!

end subroutine plugin_clean


If step 3 didn't succeed, the main result would be that you cannot complete step 4, so I would skip this check.

To double check that the compilation (step 4) went fine, just see if make pw generated the objects of the new Environ files that were linked in Modules/, for example check if Modules/environ_main.o or Modules/environ_main.mod are there.

If all these steps are fine, then there could be a problem with the pw.x --environ command, but I would not look at that yet. let me know if you manage to solve the problem or if you have more infos.

Best regards,

Oliviero

________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Rolly Ng [rollyng at gmail.com]
Sent: Thursday, September 15, 2016 5:42 PM
To: 'PWSCF Forum'
Subject: Re: [Pw_forum] Running Environ with pw.x

Dear Oliviero,
Thank you and I am sorry that I forgot to attach the output file. Here it is and it definitely missed the Environ subsection. I have also check the result folder of example01 after calling run_example.sh. Both files missed the Environ subsection.

I have Intel parallel studio 2015 installed and I have my ./config pointing to icc ifort mkl etc. I have also followed the Environ installation instructions.

May I know how to check if the installation went wrong?

Thanks,
Rolly

PhD, Research Fellow,
Department of Physics and Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Oliviero Andreussi
Sent: Thursday, September 15, 2016 8:40 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Running Environ with pw.x

Dear Rolly Ng,

I am not sure about your question, are you concerned that no output specific of Environ is produced by your calculation? You say this because you confronted the output you have with the reference reported in the Environ/example/example01/references directory?

You say that you attached the output, but I can only see the input files, from which I notice that you are running a calculation in which basically all the environment effects are turned off (environ_type = vacuum). Still, you should see some rather minor modifications in the output of pw due to Environ, in particular a summary of environ input parameters at the beginning (introduced by "Environ Module”) and a line at each SCF step saying  "add environment contribution to local potential” (while as a matter of fact no contribution is added if environ_type = vacuum, thus no contribution is reported in the following output).

If you don’t see any of this things in your output, probably the compilation of QE + Environ had some problems or you are not using the right executable, since the input and the command seem ok and Environ 0.2 is fully compatible with QE 5.3.0.

If you want to forward me the output or if you have other doubts or questions, don’t hesitate to ask the forum or to contact me directly.

Best,

Oliviero Andreussi
--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland
Emails: oliviero.andreussi @ epfl.ch<http://epfl.ch> -or- usi.ch<http://usi.ch>
Tel: +41-(0)58-666-4810 / Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

On 14 Sep 2016, at 17:48, Rolly Ng <rollyng at gmail.com<mailto:rollyng at gmail.com>> wrote:

Dear Environ users,

I have compile Environ 0.2 with QE v.5.3.0 and I am trying to run example01 using my own input format, so I extract the essential parts from the run_example.sh as h2o.in and environ.in. These 2 input files are placed in the same directory.

Then I called mpirun -np 24 ./pw.x --environ -inp h2o.in |tee h2o.out,

I can see the output file is being generated but I cannot see any subsection stating Environ in the output file as attached.

Did it run with Environ plugin enabled? Is QE v.5.3.0 supported?

Thanks for your advise.

Regards,
Rolly Ng

--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

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