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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