[CP2K-user] [CP2K:19587] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared

[Mikhail Povarnitsyn]

Dear Frederick,

I wanted to express my gratitude for your advice on removing -D__MPI_F08; 
it was immensely helpful.

Upon comparing the performance of the 'cp2k.popt' code across versions 
2023.2, 7.1, and 9.1, I observed a consistent runtime of approximately 25 
minutes, with minor variations within a few seconds for all versions. 
However, in the output of version 2023.2, I noticed a new message:

*** HINT in environment.F:904 :: The compiler target flags (generic) used 
*** *** to build this binary cannot exploit all extensions of this CPU 
model *** *** (x86_avx2). Consider compiler target flags as part of FCFLAGS 
and *** *** CFLAGS (ARCH file). ***

I would greatly appreciate your advice on how I can enhance the performance 
of the parallel version.

Thank you in advance for your assistance.

Best regards, Mikhail


On Tuesday, November 28, 2023 at 9:43:14 PM UTC+1 Frederick Stein wrote:

> 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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