[QE-users] QE 6.3-backports + ENVIRON-1.0 installation
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Sat Feb 2 19:10:42 CET 2019
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>:
> Dear Giuseppe,
>
> The following Environ version should work with QE 6.3 (the original
> 1.0 version works with QE 6.2.X):
>
> https://gitlab.com/olivieroandreussi/Environ/tree/v1.0-QE-6.3
>
> 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>
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