Thank you @Ye, @Pietro, @Tobias, @Paolo QE successfully installed. Yay!!!
@Tobias, I have installed AMD libraries from source (amd-fftw, bliss and libFLAME). Will using precompiled fftw + blis, from AMD, called AOCL in QE perform better when compared to libraries installed from scratch? Thank you! Chandan -- Chandan Kumar Choudhury, PhD Senior Scientist (Computational Science) Prescience.in > On Mar 11, 2021, at 11:42 PM, Ye Luo <xw111lu...@gmail.com> wrote: > > 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 > <ckch...@g.clemson.edu <mailto:ckch...@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 <pdelu...@sissa.it >> <mailto:pdelu...@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 <mailto:ckch...@g.clemson.edu> >> Sent: Thursday, March 11, 2021 3:45 PM >> To: Quantum ESPRESSO users Forum <mailto:users@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.gianno...@gmail.com >> <mailto:p.gianno...@gmail.com>> wrote: >> >> rm FoX/include/delete m_commom_io.mod >> Not enough? "make clean", then "make [what-you-need]" >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu >> <http://www.max-centre.eu/>) >> users mailing list users@lists.quantum-espresso.org >> <mailto:users@lists.quantum-espresso.org> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://lists.quantum-espresso.org/mailman/listinfo/users> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > <http://www.max-centre.eu/>) > users mailing list users@lists.quantum-espresso.org > <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users>_______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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