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Re: Issues compiling yambo 5.0 on HPC
Posted: Mon Apr 05, 2021 10:12 pm
by Davide Sangalli
Dear Marzieh
Marzieh wrote: ↑Mon Mar 22, 2021 12:44 pm
Since I did not see these parts during run by yambo 5.0.0 (in both parallel and without parallel):
Code: Select all
[WF-HF/Rho] Performing Wave-Functions I/O from ./SAVE
[WF-GW] Performing Wave-Functions I/O from ./SAVE
It seems yambo 5.0.0 can not read files from ./SAVE.
Best,
Marzieh
yambo 5.0.0 is reading the WFs, just it is not writing the above lines in the report.
This is not the source of your issue.
Did you try compiling 5.0.1 ?
We fixed few bugs.
Best,
D.
Re: Issues compiling yambo 5.0 on HPC
Posted: Tue Apr 06, 2021 7:44 am
by Marzieh
Dear Davide,
As I mentioned here (
viewtopic.php?f=1&t=1935), I compiled yambo5.0.1,yambo5.0.0 and yambo4.5.3.
But that issue was not solved by yambo5.0.0 and yambo5.0.1.
I attached cofigure.log files here again.
I am looking forward to hearing from you to solve this issue.
Best,
Marzieh
Re: Issues compiling yambo 5.0 on HPC
Posted: Tue Apr 06, 2021 10:02 am
by Davide Sangalli
Ok, sorry.
I replied under the other forum discussion, but indeed it is better if we proceed here.
I post again the suggested configuration options:
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./configure FC="ifort" MPIFC="mpiifort" F77="ifort" MPIF77="mpiifort" CC="icc" MPICC="mpiicc" CPP="gcc -E -P" FPP="gfortran -E -P -cpp" \
--enable-hdf5-par-io \
--enable-mpi \
--enable-open-mp \
--enable-dp \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-fft-includedir="-I${MKLROOT}/include/fftw" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm"
Which error do you get when also using
?
Best,
D.
Re: Issues compiling yambo 5.0 on HPC
Posted: Tue Apr 06, 2021 12:11 pm
by Marzieh
Dear Davide,
I compiled yambo5.0.1 with the suggested configuration options but the issue was not solved. (E-Eo and Sc|Eo for are still NaN).
I also compiled using --enable-int-linalg, yambo build failed because too many errors.
Ihave attached confif.log and errors.
Best,
Marzieh
Re: Issues compiling yambo 5.0 on HPC
Posted: Tue Apr 06, 2021 2:36 pm
by Davide Sangalli
For the issue with the compilation of the internal lapack you can open the file
comment this line
and uncomment
Best,
D.
Re: Issues compiling yambo 5.0 on HPC
Posted: Tue Apr 06, 2021 4:42 pm
by Marzieh
Dear Davide,
I did what you suggested.
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./configure FC="ifort" MPIFC="mpiifort" F77="ifort" MPIF77="mpiifort" CC="icc" MPICC="mpiicc" CPP="gcc -E -P" FPP="gfortran -E -P -cpp" \
--enable-hdf5-par-io \
--enable-mpi \
--enable-open-mp \
--enable-dp \
--enable-int-linalg \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-fft-includedir="-I${MKLROOT}/include/fftw" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm"
and
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vi lib/lapack/make.inc_lib
#TIMER = INT_ETIME
TIMER = NONE
make all -j 8
But that issue is not solved (E-Eo and Sc|Eo for are still NaN).
I have attached config.log.
Best,
Marzieh