[Pw_forum] QE 6.2 + Environ 0.2

[Oliviero Andreussi]

Dear Chris,


You are right, the version of the Environ plugin that was on the website (release 0.2, released in 2016) was not compatible with the new version of QE, due to some recent changes in the FFT derived data types. Together with the other developers of Environ, we have patched Environ-0.2 in order to be still compatible with the new release of QE.


I have just uploaded the new archive (Environ-0.2_for_QE-6.2.tgz) on the QE-Forge portal, http://qe-forge.org/gf/project/electroemb/frs/. I also renamed the previous archive to reflect the fact that it is only compatible with QE versions from 5.3.0 to 6.1.0, included. Please let me know if you have any problem with the new version of the library, at compilation or at run time.


Thank you for you time and sorry again for the inconvenience.


Best regards,


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

________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of MUIR,Christopher <christopher.muir at uwimona.edu.jm>
Sent: Wednesday, November 1, 2017 7:45:25 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] QE 6.2 + Environ 0.2

Hi everyone,
I have been attempting to assist one of our researchers in using QE with environ.
I’ve successfully compiled QE 6.2 using the following:
Intel compiler 17.0.2
Intel MPI 2.174
Intel MKL 2.174
And used the following:

./configure --enable-environment --enable-parallel --with-scalapack=intel FFT_LIBS="-L$MKLROOT/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
This seems to work fine but when I try to install Environ, the patches seem to run fine and all the necessary files seem to have been generated and modified.
Attempts to compile pw.x with environ lead to the following error:

mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__ENVIRONMENT -D__DFTI -D__MPI -D__SCALAPACK  -I/home/cmuir/qe-6.2//include -I/home/cmuir/qe-6.2//FoX/finclude -I../include/ -I/cm/shared/apps/intel/compilers_and_libraries/2017.2.174/mkl/include -I../../iotk/src -I../../Modules -I../../FFTXlib -I../../LAXlib -I../../UtilXlib -I../../KS_Solvers/Davidson -I../../KS_Solvers/CG -c plugin_initbase.f90
plugin_initbase.f90(30): error #6460: This is not a field name that is defined in the encompassing structure.   [NPP]
  ir_end = MIN(dfftp%nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
-----------------------------------------------------^
plugin_initbase.f90(30): error #6158: The structure-name is invalid or is missing.   [DFFTP]
  ir_end = MIN(dfftp%nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
-----------------------------------------------^
compilation aborted for plugin_initbase.f90 (code 1)
Not a fortran programmer but it’s looking like the dfftp and npp variables were not imported into plugin_initbase.f90

Can anyone assist?

Thanks
Chris
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Christopher Muir
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