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Dear QE developers,
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I am currently working on compiling QE using the new Intel compilers. My compile command is as follows:</p>
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wget https://github.com/QEF/q-e/archive/refs/tags/qe-7.2.zip && \</p>
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unzip qe-7.2.zip && \</p>
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cd q-e-qe-7.2 && \</p>
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./configure F90=ifx CC=mpiicx CFLAGS=-O3 FFLAGS=-O3 MPIF90=mpiifx --with-hdf5="/opt/hdf5" --enable-wannier90 && \</p>
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make all && \</p>
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rm ../qe-7.2.zip</p>
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Unfortunately, I get an error when I run it:</p>
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1117.3 mbdlib.f90(26): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MBD]</p>
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1117.3 USE mbd, ONLY : mbd_input_t, mbd_calc_t</p>
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1117.3 ------^</p>
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1117.3 mbdlib.f90(40): error #6406: Conflicting attributes or multiple declaration of name. [MBD_INPUT_T]</p>
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1117.3 TYPE(mbd_input_t):: inp</p>
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1117.3 -------^</p>
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1117.3 mbdlib.f90(41): error #6406: Conflicting attributes or multiple declaration of name. [MBD_CALC_T]</p>
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1117.3 TYPE(mbd_calc_t):: calc</p>
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1117.3 -------^</p>
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1117.3 mbdlib.f90(26): error #6580: Name in only-list does not exist or is not accessible. [MBD_INPUT_T]</p>
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1117.3 USE mbd, ONLY : mbd_input_t, mbd_calc_t</p>
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1117.3 -------------------------------^</p>
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1117.3 mbdlib.f90(26): error #6580: Name in only-list does not exist or is not accessible. [MBD_CALC_T]</p>
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1117.3 USE mbd, ONLY : mbd_input_t, mbd_calc_t</p>
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1117.3 --------------------------------------------^</p>
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1117.3 mbdlib.f90(63): error #6404: This name does not have a type, and must have an explicit type. [INP]</p>
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1117.3 ALLOCATE(inp%atom_types(nat))</p>
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1117.3 -----------^</p>
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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]</p>
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1117.3 inp%atom_types(na) = trim(atm(ityp(na)))</p>
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1117.3 -------------------------^</p>
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1117.3 mbdlib.f90(84): error #6366: The shapes of the array expressions do not conform. [INP]</p>
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1117.3 inp%coords = tau*alat ! HK-TODO: this one works for PW (check if it is for CP)</p>
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1117.3 --^</p>
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1117.3 mbdlib.f90(90): error #6366: The shapes of the array expressions do not conform. [INP]</p>
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1117.3 inp%lattice_vectors = at*alat ! Lattice vector in real space</p>
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1117.3 ----^</p>
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1117.3 mbdlib.f90(94): error #6366: The shapes of the array expressions do not conform. [INP]</p>
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1117.3 inp%k_grid = [nk1, nk2, nk3]</p>
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1117.3 ------^</p>
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1117.3 mbdlib.f90(101): error #6366: The shapes of the array expressions do not conform. [INP]</p>
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1117.3 inp%k_grid = [1, 1, 1] !set default k points grid</p>
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1117.3 ------^</p>
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1117.3 mbdlib.f90(122): error #6404: This name does not have a type, and must have an explicit type. [CALC]</p>
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1117.3 CALL calc%init(inp)</p>
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1117.3 -------^</p>
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1117.3 mbdlib.f90(184): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INP]</p>
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1117.3 IF(ALLOCATED(inp%atom_types)) DEALLOCATE(inp%atom_types)</p>
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1117.3 ---------------^</p>
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1117.3 compilation aborted for mbdlib.f90 (code 1)</p>
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1117.3 make[1]: *** [../make.inc:16: mbdlib.o] Error 1</p>
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1117.3 make[1]: Leaving directory '/opt/q-e-qe-7.2/Modules'</p>
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1117.3 make: *** [Makefile:194: mods] Error 1</p>
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Could you please provide your thoughts, what could be the solution here?<br>
Also, perhaps, you have already compiled QEs with the new compilers and know which options to use - if so, I'd appreciate that information!</p>
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Best, </p>
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Sergei</p>
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