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

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Sat Feb 2 14:26:47 CET 2019


Dear Francesco
Thank you very much!
I'm going to try it.
Best
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>
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> 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: <giuseppe.mattioli at ism.cnr.it>



More information about the users mailing list