[QE-users] [EXT] Re: QE 6.3-backports + ENVIRON-1.0 installation
Andreussi, Oliviero
Oliviero.Andreussi at unt.edu
Sat Feb 2 22:42:40 CET 2019
Dear Giuseppe,
The error you are reporting is due to Environ being too picky. After several people encountering this issue I realized that the check that Environ does on the integral of the electronic density is too tight. You can fix this by changing by hand the tolerance of this test (is in the file src/environ_types.f90 subroutine update_environ_electrons) you can change tol to 1.D-8 or you can just comment out the last part of the subroutine where it performs this check.
Thanks for reporting the issue. Hope this helps.
Best
Oliviero
Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi
On Feb 2, 2019, at 12:10 PM, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it<mailto:giuseppe.mattioli at ism.cnr.it>> wrote:
Dear Francesco
I've downloaded and installed the 6.3-tailored version of environ-1.0 without problems, but when I try to use it with pw.x it fails at the first scf step
Environ Module
==============
Plese cite
O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012)
in publications or presentations arising from this work.
compensation onset threshold = 0.1000E-01
static permittivity = 78.30
epsilon calculation mode = electronic
surface tension in input (dyn/cm) = 50.00
surface tension in internal units = 0.6423E-04
external pressure in input (GPa) = -0.35
external pressure in inter. units = -0.2379E-04
Electrostatic Setup
-------------------
electrostatic problem to solve = generalized
numerical solver adopted = cg
type of auxiliary density adopted = none
type of core tool for poisson = fft
type of core tool for s(r) deriv = analytic
...
number of k points= 1 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 1130075 G-vectors FFT dimensions: ( 180, 180, 180)
Estimated max dynamical RAM per process > 138.27 MB
Estimated total dynamical RAM > 9.18 GB
Generating pointlists ...
new r_m : 0.0461 (alat units) 1.3823 (a.u.) for type 1
new r_m : 0.0250 (alat units) 0.7492 (a.u.) for type 2
new r_m : 0.0250 (alat units) 0.7492 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 291.99815, renormalised to 292.00000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine update_environ_electrons (1):
Missmatch in integrated electronic charge
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
QE 6.2.1 version instead runs the very same pw.x input (and the same environ.in file) without any problem.
I can provide input files and PPs, if needed.
Thank you again
Giuseppe
Quoting Francesco Nattino <francesco.nattino at epfl.ch<mailto:francesco.nattino at epfl.ch>>:
Dear Giuseppe,
The following Environ version should work with QE 6.3 (the original 1.0 version works with QE 6.2.X):
https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgitlab.com%2Folivieroandreussi%2FEnviron%2Ftree%2Fv1.0-QE-6.3&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Cf9c5ee828e0140ee992f08d68939d326%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636847278815353356&sdata=pUwmud8XU3p27mB%2B9qOva90xMUCCCoIrceosXVJmD%2FQ%3D&reserved=0
Best,
Francesco Nattino
EPFL
On 2/1/19 17:09, Giuseppe Mattioli wrote:
Dear users and developers
I'm trying to patch the 6.3-backports version with environ 1.0. I'm not using 6.3-backports out of caprice: there was an issue with neb.x used with lda_plus_u a few months ago, that was fixed in such version, so I can possibly update to the current unstable release, if needed. Now I need to perform NEB simulations with my system embedded in an implicit solvation environment, and I need therefore to install the ENVIRON plug-in. However, all I obtain if I follow the instructions and recompile the code (on marconi at cineca) is
mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__DFTI -D__MPI -D__FFTW -D__ENVIRON -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//include -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//FoX/finclude -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//S3DE/iotk/include/ -I/cineca/prod/opt/compilers/intel/pe-xe-2017/binary/mkl/include -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//iotk/src -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//Modules -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//FFTXlib -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//LAXlib -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//UtilXlib -I/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports//FoX/finclude -I../ELPA/src -c tools_generate_functions.f90
tools_generate_functions.f90(44): error #6580: Name in only-list does not exist. [NL]
USE gvect, ONLY : nl, nlm, ngm, gg, gstart
-------------------------------^
tools_generate_functions.f90(44): error #6580: Name in only-list does not exist. [NLM]
USE gvect, ONLY : nl, nlm, ngm, gg, gstart
-----------------------------------^
tools_generate_functions.f90(59): error #6404: This name does not have a type, and must have an explicit type. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(59): error #6514: Substring or array slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(59): error #7973: A numeric or LOGICAL data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(59): error #6514: Substring or array slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(59): error #7973: A numeric or LOGICAL data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(64): error #6514: Substring or array slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(64): error #7973: A numeric or LOGICAL data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------^
tools_generate_functions.f90(64): error #6514: Substring or array slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(64): error #7973: A numeric or LOGICAL data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------^
tools_generate_functions.f90(64): error #6514: Substring or array slice notation requires CHARACTER type or array. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------------------------^
tools_generate_functions.f90(64): error #7973: A numeric or LOGICAL data type is required in this context. [NL]
auxg(nl(1:ngm)) = auxg(nl(1:ngm)) * auxr(nl(1:ngm))
---------------------------------------------^
tools_generate_functions.f90(66): error #6404: This name does not have a type, and must have an explicit type. [NLM]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL( auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
---------------------------^
tools_generate_functions.f90(66): error #6514: Substring or array slice notation requires CHARACTER type or array. [NLM]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL( auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
---------------------------^
tools_generate_functions.f90(66): error #7973: A numeric or LOGICAL data type is required in this context. [NLM]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL( auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
---------------------------^
tools_generate_functions.f90(66): error #6514: Substring or array slice notation requires CHARACTER type or array. [NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL( auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
-----------------------------------------------------------^
tools_generate_functions.f90(66): error #7973: A numeric or LOGICAL data type is required in this context. [NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL( auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
-----------------------------------------------------------^
tools_generate_functions.f90(66): error #6514: Substring or array slice notation requires CHARACTER type or array. [NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL( auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
--------------------------------------------------------------------------------------^ tools_generate_functions.f90(66): error #7973: A numeric or LOGICAL data type is required in this context. [NL]
IF ( gamma_only ) auxg(nlm(1:ngm)) = CMPLX( REAL( auxg(nl(1:ngm)) ), -AIMAG( auxg(nl(1:ngm)) ) ,kind=DP)
--------------------------------------------------------------------------------------^ compilation aborted for tools_generate_functions.f90 (code 1)
make[1]: *** [tools_generate_functions.o] Errore 1
make[1]: Leaving directory `/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports/Modules'
make: *** [mods] Errore 1
Can anybody suggest improvements?
Thank you in advance
Giuseppe
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it<mailto:giuseppe.mattioli at ism.cnr.it>>
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