Re: [QE-users] QE 6.3-backports + ENVIRON-1.0 installation

Sat, 02 Feb 2019 10:12:12 -0800 


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 <[email protected]>:


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@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: <[email protected]>

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https://lists.quantum-espresso.org/mailman/listinfo/users

_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users




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: <[email protected]>

_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users





















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