Fail to compile phys-excitons branch of lumen fork

[shelly]

Hello,

I've been trying to compile the phys-excitons branch of the lumen fork of yambo for a user who is interested in implementing the ARPES as BSE post processing described in the following tutorial https://wiki.yambo-code.eu/wiki/index.p ... lved_ARPES, but I have not had much success. I see that there are regular updates to this branch and it is clearly still under development. First, I would like to ask if there is a commit ID that you would recommend as a known, working snapshot of this branch. Beyond that, I can provide some details of my efforts and the errors that I've encountered below:

When trying to compile using gcc/13.3.0, openmpi/4.1.6 and mkl/2024.2, "make all" ends with:

Code: Select all

\t[driver] yambo_ph (link)
yambo_ph linking failed. Check log/compile_yambo_ph.log
make[1]: *** [config/mk/global/actions/compile_yambo.mk:43: yambo_ph] Error 1
yambo_ph build failed
make: *** [Makefile:52: all] Error 1

And log/compile_yambo_ph.log ends with:

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/usr/bin/ld: /tmp/mjohns89/build-gcc/lumen/lib/lib_Y_exc-ph.a(EXCPH_gkkp_driver.o): in function `excph_gkkp_driver_':
/tmp/mjohns89/build-gcc/lumen/src/exc-ph/EXCPH_gkkp_driver.f90:197: undefined reference to `build_inverse_bs_eh_table_'
collect2: error: ld returned 1 exit status

My config options for above were:

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MPIFC=mpif90 FC=gfortran F77=gfortran --enable-mpi --enable-open-mp --enable-par-linalg --enable-hdf5-par-io  --with-scalapack-libs=mkl --with-blacs-libs=mkl

I would prefer to compile with gcc and openapi, since that is what I used successfully to compile yambo 5.3 for the user previously. However, after failing to install with gcc, I also attempted to compile this branch with Intel oneAPI (2022.1.2) and failed as well. For completeness, the error was:

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\t[driver] yambo_ph (link)
yambo_ph linking failed. Check log/compile_yambo_ph.log
make[1]: *** [config/mk/global/actions/compile_yambo.mk:43: yambo_ph] Error 1
yambo_ph build failed
make: *** [Makefile:52: all] Error 1

and log/compile_yambo_ph.log stated:

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ld: /tmp/mjohns89/build/lumen/lib/lib_Y_exc-ph.a(EXCPH_gkkp_driver.o): in function `excph_gkkp_driver_':
/tmp/mjohns89/build/lumen/src/exc-ph/EXCPH_gkkp_driver.f90:208: undefined reference to `build_inverse_bs_eh_table_'

So, either way, there seems to be a problem with linking during building of yambo_ph. Am I missing something?

Best,
Shelly

[Davide Sangalli]

Dear Shelly,
for the ARPES spectra the yambo_ph executable is not needed.

You just need to compile the core, and rt executables

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make core
make rt-project

Best,
D.

[shelly]

Hello Davide,

Thanks for your response. I tried installing with only "make core" and "make rt-project" as you recommended. Unfortunately, I am getting stuck on the "make rt-project". It errors out with:

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\t[ypp/real_time] RT_OBSERVABLES_IO
make[2]: *** [/tmp/mjohns89/build-gcc/lumen/config/mk/local/rules.mk:15: RT_TR_ARPES.o] Error 1
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'int' intrinsic at (1) must be a constant
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'size' intrinsic at (1) must be a constant
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'int' intrinsic at (1) must be a constant
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'size' intrinsic at (1) must be a constant
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)).
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)).
\t[driver] ypp_rt (setup)
ypp_rt linking failed. Check log/compile_ypp_rt.log
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'int' intrinsic at (1) must be a constant
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'size' intrinsic at (1) must be a constant
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'int' intrinsic at (1) must be a constant
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
Error: 'kind' argument of 'size' intrinsic at (1) must be a constant
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)).
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)).
make[1]: *** [config/mk/global/actions/compile_ypp.mk:58: ypp_rt] Error 1
ypp_rt build failed
make: *** [Makefile:46: rt-project] Error 1

The compile_ypp_rt.log file is showing:

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RT_TR_ARPES.f90:129:23:

  129 |  & stat=MEM_err,errmsg=MEM_msg)
      |                       1
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
RT_TR_ARPES.f90:188:23:

  188 |  & stat=MEM_err,errmsg=MEM_msg)
      |                       1
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
RT_TR_ARPES.f90:196:23:

  196 |  & stat=MEM_err,errmsg=MEM_msg)
      |                       1
Error: ERRMSG variable at (1) shall be a scalar default CHARACTER variable
RT_TR_ARPES.f90:355:59:

  355 |  & call MEM_free("INTERP_obj(ID_bands)%INTERP",int(-1,KIND=IPL))
      |                                                           1
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
RT_TR_ARPES.f90:355:59:

  355 |  & call MEM_free("INTERP_obj(ID_bands)%INTERP",int(-1,KIND=IPL))
      |                                                           1
Error: 'kind' argument of 'int' intrinsic at (1) must be a constant
RT_TR_ARPES.f90:357:85:

  357 |  & call MEM_free("INTERP_obj(ID_bands)%INTERP",size(INTERP_obj(ID_bands)%INTERP,KIND=IPL))
      |                                                                                     1
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
RT_TR_ARPES.f90:357:85:

  357 |  & call MEM_free("INTERP_obj(ID_bands)%INTERP",size(INTERP_obj(ID_bands)%INTERP,KIND=IPL))
      |                                                                                     1
Error: 'kind' argument of 'size' intrinsic at (1) must be a constant
RT_TR_ARPES.f90:368:41:

  368 |  & call MEM_free("ARPES_int",int(-1,KIND=IPL))
      |                                         1
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
RT_TR_ARPES.f90:368:41:

  368 |  & call MEM_free("ARPES_int",int(-1,KIND=IPL))
      |                                         1
Error: 'kind' argument of 'int' intrinsic at (1) must be a constant
RT_TR_ARPES.f90:370:49:

  370 |  & call MEM_free("ARPES_int",size(ARPES_int,KIND=IPL))
      |                                                 1
Error: Parameter 'ipl' at (1) has not been declared or is a variable, which does not reduce to a constant expression
RT_TR_ARPES.f90:370:49:

  370 |  & call MEM_free("ARPES_int",size(ARPES_int,KIND=IPL))
      |                                                 1
Error: 'kind' argument of 'size' intrinsic at (1) must be a constant
RT_TR_ARPES.f90:190:30:

  131 |  & call MEM_count("GreenF_T_and_W%W",GreenF_T_and_W%W)
      |                                     2
......
  190 |  & call MEM_count("ARPES_int",ARPES_int)
      |                              1
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)).
RT_TR_ARPES.f90:198:48:

  131 |  & call MEM_count("GreenF_T_and_W%W",GreenF_T_and_W%W)
      |                                     2
......
  198 |  & call MEM_count("INTERP_obj(ID_ARPES)%INTERP",INTERP_obj(ID_ARPES)%INTERP)
      |                                                1
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)).

Should I be buiding with:

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export FCFLAGS="-fallow-argument-mismatch" FFLAGS="-fallow-argument-mismatch"

Or is there some other issue...?

UPDATE: I tried adding the exports above, and I still have the same errors.

Best,
Shelly