[QE-users] R: QE 7.2 compilation with new Intel compilers

[Pietro Davide Delugas]

Hello

tried with Intel suite version 2023.2 this morning, and it works for me.

There may be a slight problem in the configuration though. The configure script recognizes that the  compiler is intel and sets in the make.inc F90=ifort instead of F90=ifx, which may be the cause of your problems. But  I set F90=ifx manually in the make.inc.  before compiling, and I haven't checked what happens otherwise.

hope it helps
Pietro
________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Kliavinek, Sergei <skliavin at caltech.edu>
Inviato: martedì 22 agosto 2023 21:34
A: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Oggetto: [QE-users] QE 7.2 compilation with new Intel compilers

Dear QE developers,


I am currently working on compiling QE using the new Intel compilers. My compile command is as follows:

wget https://github.com/QEF/q-e/archive/refs/tags/qe-7.2.zip && \

    unzip qe-7.2.zip && \

    cd q-e-qe-7.2 && \

    ./configure F90=ifx CC=mpiicx CFLAGS=-O3 FFLAGS=-O3 MPIF90=mpiifx  --with-hdf5="/opt/hdf5" --enable-wannier90 && \

    make all && \

    rm ../qe-7.2.zip


Unfortunately, I get an error when I run it:

1117.3 mbdlib.f90(26): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [MBD]

1117.3   USE mbd,              ONLY : mbd_input_t, mbd_calc_t

1117.3 ------^

1117.3 mbdlib.f90(40): error #6406: Conflicting attributes or multiple declaration of name.   [MBD_INPUT_T]

1117.3   TYPE(mbd_input_t):: inp

1117.3 -------^

1117.3 mbdlib.f90(41): error #6406: Conflicting attributes or multiple declaration of name.   [MBD_CALC_T]

1117.3   TYPE(mbd_calc_t):: calc

1117.3 -------^

1117.3 mbdlib.f90(26): error #6580: Name in only-list does not exist or is not accessible.   [MBD_INPUT_T]

1117.3   USE mbd,              ONLY : mbd_input_t, mbd_calc_t

1117.3 -------------------------------^

1117.3 mbdlib.f90(26): error #6580: Name in only-list does not exist or is not accessible.   [MBD_CALC_T]

1117.3   USE mbd,              ONLY : mbd_input_t, mbd_calc_t

1117.3 --------------------------------------------^

1117.3 mbdlib.f90(63): error #6404: This name does not have a type, and must have an explicit type.   [INP]

1117.3   ALLOCATE(inp%atom_types(nat))

1117.3 -----------^

1117.3 mbdlib.f90(82): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands.   [TRIM]

1117.3     inp%atom_types(na) = trim(atm(ityp(na)))

1117.3 -------------------------^

1117.3 mbdlib.f90(84): error #6366: The shapes of the array expressions do not conform.   [INP]

1117.3   inp%coords = tau*alat  ! HK-TODO: this one works for PW (check if it is for CP)

1117.3 --^

1117.3 mbdlib.f90(90): error #6366: The shapes of the array expressions do not conform.   [INP]

1117.3     inp%lattice_vectors = at*alat  ! Lattice vector in real space

1117.3 ----^

1117.3 mbdlib.f90(94): error #6366: The shapes of the array expressions do not conform.   [INP]

1117.3       inp%k_grid = [nk1, nk2, nk3]

1117.3 ------^

1117.3 mbdlib.f90(101): error #6366: The shapes of the array expressions do not conform.   [INP]

1117.3       inp%k_grid = [1, 1, 1] !set default k points grid

1117.3 ------^

1117.3 mbdlib.f90(122): error #6404: This name does not have a type, and must have an explicit type.   [CALC]

1117.3   CALL calc%init(inp)

1117.3 -------^

1117.3 mbdlib.f90(184): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression.   [INP]

1117.3   IF(ALLOCATED(inp%atom_types)) DEALLOCATE(inp%atom_types)

1117.3 ---------------^

1117.3 compilation aborted for mbdlib.f90 (code 1)

1117.3 make[1]: *** [../make.inc:16: mbdlib.o] Error 1

1117.3 make[1]: Leaving directory '/opt/q-e-qe-7.2/Modules'

1117.3 make: *** [Makefile:194: mods] Error 1

Could you please provide your thoughts, what could be the solution here?
Also, perhaps, you have already compiled QEs with the new compilers and know which options to use - if so, I'd appreciate that information!


Best,

Sergei


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