[Pw_forum] Running Environ with pw.x

[Rolly Ng]

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 -or- 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> 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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