[QE-users] Installing QE 670 on AMD EPYC

Thu Mar 11 19:12:04 CET 2021

since you turned on OpenMP. Add libfftw3_omp.a
Ye
===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory

On Thu, Mar 11, 2021 at 11:58 AM Chandan Kumar Choudhury <
ckchoud at g.clemson.edu> wrote:

> Hi Pietro,
>
> This did help. I guess I am getting closer!!
>  I could proceed further, but still got some error.
> Can you please suggest a workaround?
> I have compiled FFTW, openmpi, and QE with CC=clang, CPP=clang-cpp
> CXX=clang++ and F90=flang.
>
>
>
>    pwscf.o  libpw.a ../../Modules/libqemod.a
> ../../KS_Solvers/libks_solvers.a ../../upflib/libupf.a
> ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a
> ../../dft-d3/libdftd3qe.a
> /home/chandan_prescience_in/softwares/q-e-qe-6.7.0//clib/clib.a
> /home/chandan_prescience_in/softwares/q-e-qe-6.7.0//LIBBEEF/libbeef.a
> /home/chandan_prescience_in/apps/scalapack/libscalapack.a
> /home/chandan_prescience_in/apps/libFLAME/lib/libflame.a
> -L/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/lib  -lFoX_dom
> -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys
> /home/chandan_prescience_in/apps/amd-fftw/double/lib/libfftw3.a
> /home/chandan_prescience_in/apps/blis/lib/libblis.a
> -L/home/chandan_prescience_in/apps/openmpi/410/lib
> ld.lld: error: undefined symbol: dfftw_cleanup_threads_
> >>> referenced by fft_scalar.FFTW3.f90:148
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_1z_) in archive
> ../../FFTXlib/libqefft.a
> >>> referenced by fft_scalar.FFTW3.f90:301
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_2xy_) in
> archive ../../FFTXlib/libqefft.a
> >>> referenced by fft_scalar.FFTW3.f90:447
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cfft3d_) in archive
> ../../FFTXlib/libqefft.a
> >>> referenced 1 more times
>
> ld.lld: error: undefined symbol: fftw_init_threads
> >>> referenced by fft_scalar.FFTW3.f90:149
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_1z_) in archive
> ../../FFTXlib/libqefft.a
> >>> referenced by fft_scalar.FFTW3.f90:302
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_2xy_) in
> archive ../../FFTXlib/libqefft.a
> >>> referenced by fft_scalar.FFTW3.f90:448
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cfft3d_) in archive
> ../../FFTXlib/libqefft.a
> >>> referenced 1 more times
>
> ld.lld: error: undefined symbol: dfftw_plan_with_nthreads_
> >>> referenced by fft_scalar.FFTW3.f90:150
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_1z_) in archive
> ../../FFTXlib/libqefft.a
> >>> referenced by fft_scalar.FFTW3.f90:303
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cft_2xy_) in
> archive ../../FFTXlib/libqefft.a
> >>> referenced by fft_scalar.FFTW3.f90:449
> >>>               fft_scalar.FFTW3.o:(fft_scalar_fftw3_cfft3d_) in archive
> ../../FFTXlib/libqefft.a
> >>> referenced 1 more times
> clang-11: error: linker command failed with exit code 1 (use -v to see
> invocation)
> make[2]: *** [Makefile:262: pw.x] Error 1
> make[2]: Leaving directory
> '/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/PW/src'
> make[1]: *** [Makefile:9: pw] Error 1
> make[1]: Leaving directory
> '/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/PW'
> make: *** [Makefile:66: pw] Error 1
>
>
> Thank you!
>
> Chandan
> --
> Chandan Kumar Choudhury, PhD
> Senior Scientist (Computational Science)
> Prescience.in
>
> On Mar 11, 2021, at 8:52 PM, Pietro Delugas <pdelugas at sissa.it> wrote:
>
> Dear Chandan
>
> Fox is probably compiling using a different compiler.
>
> Check the make.inc file and see if F90 is set to the same compiler used by
> mpif90
> The command
> mpif90  --show
> will tell you  which compiler is used by mpif90
> set F90 to the same compiler do make clean and then make pw again.
>
> Removing mod files in never effective because tha make command does not
> check them It check .o files only.
> Do make clean.
>
> Pietro
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
> *From: *Chandan Kumar Choudhury <ckchoud at g.clemson.edu>
> *Sent: *Thursday, March 11, 2021 3:45 PM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] Installing QE 670 on AMD EPYC
>
> Thank you Paolo!
>
>
> I did the following steps:
> make pw
> rm  FoX/finclude/m_common_io.mod
> make clean
> make pw
>
>
> make clean removes the FoX directory and it recreates when we do 'make pw’
> So, I still the same error
>
> mpif90 -O3 -g -fopenmp -cpp -fopenmp -D__FFTW3 -D__MPI -D__SCALAPACK
> -I/home/chandan_prescience_in/apps/blis/include
> -I/home/chandan_prescience_in/apps/libFLAME/include
> -I/home/chandan_prescience_in/apps/amd-fftw/double/include
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/FoX/finclude
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/include
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//upflib
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//Modules
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FFTXlib
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//LAXlib
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//UtilXlib
> -I/home/chandan_prescience_in/softwares/q-e-qe-6.7.0//FoX/finclude
> -I../ELPA/src -c fox_init_module.f90
> F90-F-0004-Corrupt or Old Module file
> /home/chandan_prescience_in/softwares/q-e-qe-6.7.0/FoX/finclude/m_common_io.mod
> (fox_init_module.f90: 4)
> F90/x86-64 Linux Flang - 1.5 2017-05-01: compilation aborted
> make[1]: *** [../make.inc:16: fox_init_module.o] Error 1
> make[1]: Leaving directory
> '/home/chandan_prescience_in/softwares/q-e-qe-6.7.0/Modules'
> make: *** [Makefile:179: mods] Error 1
>
>
> --
> Chandan Kumar Choudhury, PhD
> Senior Scientist (Computational Science)
> Prescience.in
>
>
> On Mar 11, 2021, at 7:40 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
> rm FoX/include/delete m_commom_io.mod
> Not enough? "make clean", then "make [what-you-need]"
>
>
>
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