[DFTB-Plus-User] compiling 22.2 - error in compiling MBD section

[Bálint Aradi]

Dear Carlo,

can you give some more details, especially which compiler and which 
MP-framework (and which versions of those) you use? It seems a to be an 
an mpif08 problem within MBD.

Best regards,

Bálint


On 22.02.23 19:27, Carlo Nervi wrote:
> Dear developers of dftb+ 22.2,
> I'm compiling dftb+ version 22.2 (github version) under linux gentoo.
> I switched on (in config.cmake) WITH_MPI, WITH_TBLITE, WITH_MBD and 
> WITH_SDFTD3
> 
> The compilation with cmake proceed up to the point concerning MBD.
> It must be pointed out that with 22.1 I had no problems in compiling.
> Now the following error appears:
> 
> [  6%] Built target test_gather
> [  6%] Built target test_gatherv
> [  8%] Built target scalapackfx
> [  8%] Building Fortran object 
> external/mbd/origin/src/CMakeFiles/mbd.dir/mbd_geom.F90.o
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:77:32:
> 
>     77 |     type(MPI_Comm) :: mpi_comm = MPI_COMM_WORLD
>        |                                1
> Error: Parameter ‘mpi_comm_world’ at (1) has not been declared or is a 
> variable, which does not reduce to a constant expression
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:153:36:
> 
>    153 |     call MPI_COMM_SIZE(this%mpi_comm, this%mpi_size, ierr)
>        |                                    1
> Error: ‘mpi_comm’ at (1) is not a member of the ‘geom_t’ structure; did 
> you mean ‘mpi_size’?
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:154:36:
> 
>    154 |     call MPI_COMM_RANK(this%mpi_comm, this%mpi_rank, ierr)
>        |                                    1
> Error: ‘mpi_comm’ at (1) is not a member of the ‘geom_t’ structure; did 
> you mean ‘mpi_size’?
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:172:47:
> 
>    172 |         call this%blacs_grid%init(this%mpi_comm%mpi_val)
>        |                                               1
> Error: ‘mpi_comm’ at (1) is not a member of the ‘geom_t’ structure; did 
> you mean ‘mpi_size’?
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:253:90:
> 
>    253 |     call MPI_ALLGATHER(this%exc%code, 1, MPI_INTEGER, codes, 1, 
> MPI_INTEGER, this%mpi_comm, err)
>        |                                                                 
>                           1
> Error: ‘mpi_comm’ at (1) is not a member of the ‘geom_t’ structure; did 
> you mean ‘mpi_size’?
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:256:77:
> 
>    256 |             call MPI_BCAST(this%exc%code, 1, MPI_INTEGER, rank, 
> this%mpi_comm, err)
>        |                                                                 
>              1
> Error: ‘mpi_comm’ at (1) is not a member of the ‘geom_t’ structure; did 
> you mean ‘mpi_size’?
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:258:83:
> 
>    258 |                 this%exc%msg, len(this%exc%msg), MPI_CHARACTER, 
> rank, this%mpi_comm, err &
>        |                                                                 
>                    1
> Error: ‘mpi_comm’ at (1) is not a member of the ‘geom_t’ structure; did 
> you mean ‘mpi_size’?
> /home/nervi/src/dftb/22.2_dev/dftbplus/external/mbd/origin/src/mbd_geom.F90:261:89:
> 
>    261 |                 this%exc%origin, len(this%exc%origin), 
> MPI_CHARACTER, rank, this%mpi_comm, err &
>        |                                                                 
>                          1
> Error: ‘mpi_comm’ at (1) is not a member of the ‘geom_t’ structure; did 
> you mean ‘mpi_size’?
> gmake[2]: *** 
> [external/mbd/origin/src/CMakeFiles/mbd.dir/build.make:186: 
> external/mbd/origin/src/CMakeFiles/mbd.dir/mbd_geom.F90.o] Error 1
> gmake[1]: *** [CMakeFiles/Makefile2:4374: 
> external/mbd/origin/src/CMakeFiles/mbd.dir/all] Error 2
> gmake: *** [Makefile:160: all] Error 2
> 
> Any suggestion is greatly appreciated.
> Thank you,
> Carlo
> 
> -- 
> 
> ------------------------------------------------------------
> Prof. Carlo Nervicarlo.nervi at unito.it  <mailto:carlo.nervi at unito.it>   Tel:+39  0116707507/8
> Fax: +39 0116707855      -      Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy.http://lem.ch.unito.it/  <http://lem.ch.unito.it/>
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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