Hi Chandan,
if AMD does not set any magical compiler settings during compilation you
should get the same performance. Personally, I just use the precompiled
binaries.
Best,
Tobias
On 3/12/21 6:24 AM, Chandan Kumar Choudhury wrote:
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
<mailto: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 fromMail
<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]"
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M.Sc. Tobias Klöffel
=======================================================
HPC (High Performance Computing) group
Erlangen Regional Computing Center(RRZE)
Friedrich-Alexander-Universität Erlangen-Nürnberg
Martensstr. 1
91058 Erlangen
Room: 1.133
Phone: +49 (0) 9131 / 85 - 20101
=======================================================
E-mail: tobias.kloef...@fau.de
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