[QE-users] Problem with compiling thermo_pw (with QE 6.3)

[Pietro Delugas]

are you sure that you are using qe-6.3.

The wavefunction_module has been  renamed just after the release so its 
current name is wavefunctions.

If you are actually using the development branch of the repository you 
should indeed meet  this issue.

If this is the case before merging thermo_pw you should revert to qe-6.3.

If you are using a git repository it is quite simple to do it just do

git checkout qe-6.3

and git checkout -b <branch-name>

to save the current status in a local branch

otherwise just download the tarball of the qe-6.3 release.


On 31/07/2018 07:28, Christoph Wolf wrote:
> Dear all,
>
> after reading up on the possibility to calculate "bulk projected 
> bands" I found that thermo_pw should be able to do this. However I am 
> unable to compile the latest version with qe 6.3.
>
> My ./configure log is attached. I can build the entire QE package 
> (except yambo - that one never works out of the box) using intel MKL 
> and compilers by issuing
>
> /./configure --enable-shared  --enable-parallel 
> --with-scalapack=intel  CC=mpicc  F77=mpif90   FC=mpif90/
> /
> /
> (alternative mpifort seems to be working as well)
> /
> /
> /The following libraries have been found:/
> /  BLAS_LIBS=  -lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core/
> /  LAPACK_LIBS=/
> /  SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64/
> /FFT_LIBS=-L/opt/intel/compilers_and_libraries_2018.0.128/linux/mkl/intel64/
> //
> /Please check if this is what you expect./
>
> after patching thermo_pw into QE (make join_qe) make thermo_pw fails 
> initially with a truncation error
> /
> /
> /phdos_module.f90:392:132: Error: Line truncated at (1) 
> [-Werror=line-truncation]/
> /f951: some warnings being treated as errors/
>
> which can be overcome by using -ffree-line-length-none but then make 
> fails again whilst looking for a module called 
> wavefunctions_module.mod which, apparently does not exist in QE/Modules
>
> /add_zstar_ue.f90:20:6:/
> /
> /
> /   USE wavefunctions_module,  ONLY: evc/
> /      1/
> /Fatal Error: Can't open module file ‘wavefunctions_module.mod’ for 
> reading at (1): No such file or directory/
> /compilation terminated./
> /make[2]: *** [add_zstar_ue.o] Error 1/
> /make[1]: *** [thermo_qe] Error 1/
> /make: *** [thermo_pw] Error 1/
>
>
> Has anyone encountered (and overcome..) this problem? Any hint is 
> greatly appreciated!
>
> Best,
> Chris
>
> -- 
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
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