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

[Francesco Nattino]

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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