[CP2K-user] [CP2K:19586] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared

[Frederick Stein]

Dear Mikhail,

Can you remove the -D__MPI_F08 and recompile. I think it might be related 
to an unsufficient support of the mpi_f08 module which CP2K uses by default 
with OpenMPI and which is not tested with older versions of compiler and 
library. Alternatively, if you have access to a later version of the 
library (also with the CP2K Toolchain, add the flags --with-openmpi=install 
or --with-mpich=install or additionally with --with-gcc=install to install 
GCC 13).

Best regards,
Frederick

Mikhail Povarnitsyn schrieb am Dienstag, 28. November 2023 um 18:45:51 
UTC+1:

> Dear Frederick,
>
> Thank you very much for the reply!
>
> 1) Yes, I mean OpenMPI 3.1.6.
>
> 2) 'local.psmp' file is attached, hope that is what you asked for.
>
> 3) Yes, I did the command  'source 
> /user/povar/cp2k-2023.2/tools/toolchain/install/setup' after the toolchain.
>
> 4)  mpifort --version
> GNU Fortran (GCC) 9.3.0
> Copyright (C) 2019 Free Software Foundation, Inc.
> This is free software; see the source for copying conditions.  There is NO
> warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
>
> Best regards,
> Mikhail
>
> On Tuesday, November 28, 2023 at 1:08:25 PM UTC+1 Frederick Stein wrote:
>
>> Dear Mikhail,
>>
>> I suppose you mean OpenMPI 3.1.6 (MPI is just the standard defining an 
>> interface for parallel programming). Could you post your arch file of the 
>> parallel build? Did you source the setup file after the toolchain script 
>> finished? Could you also post the output of `mpifort --version`?
>>
>> Best,
>> Frederick
>>
>> Mikhail Povarnitsyn schrieb am Dienstag, 28. November 2023 um 11:06:14 
>> UTC+1:
>>
>>> Dear Developers and Users,
>>>
>>> I am attempting to install the latest version, 2023.2, using the GNU 
>>> compiler (gcc 9.3.0) along with MPI 3.1.6. I employed the toolchain script 
>>> as follows: './install_cp2k_toolchain.sh'.
>>>
>>> The serial version 'ssmp' has been successfully compiled. However, the 
>>> compilation of the parallel version 'psmp' failed with the following error: 
>>>
>>> /user/povar/cp2k-2023.2/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:106:53:
>>>
>>>   106 |    MPI_COMM_TYPE, PARAMETER :: mp_comm_null_handle = 
>>> MPI_COMM_NULL
>>>       |                                                     1
>>> Error: Parameter ‘mpi_comm_null’ at (1) has not been declared or is a 
>>> variable, which does not reduce to a constant expression
>>> /user/povar/cp2k-2023.2/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:107:53:
>>>
>>>   107 |    MPI_COMM_TYPE, PARAMETER :: mp_comm_self_handle = 
>>> MPI_COMM_SELF
>>>       |                                                     1
>>> Error: Parameter ‘mpi_comm_self’ at (1) has not been declared or is a 
>>> variable, which does not reduce to a constant expression
>>> /user/povar/cp2k-2023.2/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:108:54:
>>>
>>>   108 |    MPI_COMM_TYPE, PARAMETER :: mp_comm_world_handle = 
>>> MPI_COMM_WORLD
>>>
>>> and other similar errors. 
>>>
>>> Could you please help?
>>>
>>> Best regards
>>> Mikhail
>>>
>>>

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