Issues compiling yambo 5.0 on HPC

[Davide Sangalli]

Dear Marzieh

Since I did not see these parts during run by yambo 5.0.0 (in both parallel and without parallel):

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[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.

[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

[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

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--enable-int-linalg

?

Best,
D.

[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

[Davide Sangalli]

For the issue with the compilation of the internal lapack you can open the file

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lib/lapack/make.inc_lib

comment this line

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#TIMER = INT_ETIME

and uncomment

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TIMER = NONE

Best,
D.

[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