[QE-users] QE 6.8: compilation error in force_hub_gpu.f90

[Paolo Giannozzi]

It's the result of a negative synergy between
- hardware (GPUs) requiring black magic to work,
- the choice to compile GPU-specific routines even for non-GPU cases,
- a compiler that doesn't compile properly the latter.
Quick and dirty fix:
$ cat > PW/src/force_hub_gpu.f90 << EOF
subroutine force_hub_gpu ()
end
EOF
Repeat for all *_gpu.f90 failing routines. Don't use the same code on GPUs!

Paolo


On Sat, Oct 9, 2021 at 8:01 AM Christoph Wolf <wolf.christoph at qns.science>
wrote:

> Dear all,
>
> I tried to compile the newest version of QE using intel compilers but I am
> running into a problem when executing make pw:
>
> mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__DFTI
> -D__MPI  -I/usr/local/qe-6.8/q-e//external/devxlib/src
> -I/usr/local/qe-6.8/q-e//include -I/usr/local/qe-6.8/q-e//FoX/finclude
>  -I/usr/local/intel/mkl/include -I/usr/local/qe-6.8/q-e//upflib
> -I/usr/local/qe-6.8/q-e//XClib -I/usr/local/qe-6.8/q-e//Modules
> -I/usr/local/qe-6.8/q-e//FFTXlib -I/usr/local/qe-6.8/q-e//LAXlib
> -I/usr/local/qe-6.8/q-e//UtilXlib -I/usr/local/qe-6.8/q-e//MBD
> -I/usr/local/qe-6.8/q-e//FoX/finclude -I../../dft-d3/ -c force_hub_gpu.f90
> force_hub_gpu.f90(1543): catastrophic error: **Internal compiler error:
> internal abort** Please report this error along with the circumstances in
> which it occurred in a Software Problem Report.  Note: File and line given
> may not be explicit cause of this error.
> compilation aborted for force_hub_gpu.f90 (code 1)
>
> I am not compiling for GPU, so I am not entirely sure what triggers
> this... configure output attached at the end.
>
> Thanks for any help!
> Chris
>
> checking build system type... x86_64-pc-linux-gnu
> checking ARCH... x86_64
> checking setting AR... ... ar
> checking setting ARFLAGS... ... ruv
> checking for gfortran... gfortran
> checking whether the Fortran compiler works... yes
> checking for Fortran compiler default output file name... a.out
> checking for suffix of executables...
> checking whether we are cross compiling... no
> checking for suffix of object files... o
> checking whether we are using the GNU Fortran compiler... yes
> checking whether gfortran accepts -g... yes
> checking for mpiifort... mpiifort
> checking whether we are using the GNU Fortran compiler... no
> checking whether mpiifort accepts -g... yes
> checking version of mpiifort... ifort 19
> checking for Fortran flag to compile .f90 files... none
> setting F90... ifort
> setting MPIF90... mpiifort
> checking for icc... icc
> checking whether we are using the GNU C compiler... yes
> checking whether icc accepts -g... yes
> checking for icc option to accept ISO C89... none needed
> setting CC... icc
> setting CFLAGS... -O3
> using F90... ifort
> setting FFLAGS... -O2 -assume byterecl -g -traceback
> setting F90FLAGS... $(FFLAGS) -nomodule
> setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback
> setting FFLAGS_NOMAIN... -nofor_main
> setting CPP... cpp
> setting CPPFLAGS... -P -traditional -Uvector
> setting LD... mpiifort
> setting LDFLAGS...
> checking whether make sets $(MAKE)... yes
> checking whether Fortran files must be preprocessed... no
> checking whether we are using the GNU Fortran 77 compiler... no
> checking whether ifort accepts -g... yes
> checking for library containing dgemm... -lmkl_intel_lp64
> setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> checking FFT...
> checking MASS...
> checking for library containing mpi_init... none required
> checking for library containing pdgemr2d... no
> checking for library containing pdgemr2d... no
> checking for library containing pdgemr2d... no
> checking for library containing pdgemr2d... no
> checking for library containing pdgemr2d... no
> checking for library containing pdgemr2d... no
> checking ELPA...
> checking for ranlib... ranlib
> checking for wget... wget -O
> setting WGET... wget -O
> setting DFLAGS... -D__DFTI -D__MPI
> setting IFLAGS... -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
> -I/usr/local/intel/mkl/include
> configure: creating ./config.status
> config.status: creating install/make_lapack.inc
> config.status: creating include/configure.h
> config.status: creating make.inc
> config.status: creating configure.msg
> config.status: creating install/make_wannier90.inc
> config.status: creating include/qe_cdefs.h
> --------------------------------------------------------------------
> ESPRESSO can take advantage of several optimized numerical libraries
> (essl, fftw, mkl...).  This configure script attempts to find them,
> but may fail if they have been installed in non-standard locations.
> If a required library is not found, the local copy will be compiled.
>
> The following libraries have been found:
>   BLAS_LIBS=  -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
>   LAPACK_LIBS=
>   FFT_LIBS=
>
>
>
> Please check if this is what you expect.
>
> If any libraries are missing, you may specify a list of directories
> to search and retry, as follows:
>   ./configure LIBDIRS="list of directories, separated by spaces"
>
> Parallel environment detected successfully.\
> Configured for compilation of parallel executables.
>
>
> --
> Group Leader "Theory of Quantum Systems at Surfaces"
> IBS Center for Quantum Nanoscience
> Seoul, South Korea
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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