[QE-users] Installing QE 670 on AMD EPYC

[Chandan Kumar Choudhury]

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 <xw111luoye at 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 <ckchoud at g.clemson.edu <mailto: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 <mailto: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 <mailto:ckchoud at g.clemson.edu>
>> Sent: Thursday, March 11, 2021 3:45 PM
>> To: Quantum ESPRESSO users Forum <mailto: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 <mailto: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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