[CP2K-user] [CP2K:19591] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared

[Mikhail Povarnitsyn]

Dear Frederick,

I appreciate your continued assistance. Given that we have a mixture of 
processor types (Intel Xeon and AMD EPYC), determining the optimal -march 
and -mtune options (now 'native', by default) is currently not 
straightforward.

Best regards,
Mikhail
On Wednesday, November 29, 2023 at 9:52:35 AM UTC+1 Frederick Stein wrote:

> Dear Mikhail,
>
> I am not quite the expert for these machine-dependent options. I 
> personally ignore this error message. Machine-related optimizations 
> dependent on the actual setup (CPU, cross-compilation, ...) and the 
> compiler. If you compile for a supercomputing cluster, it is recommended to 
> make use of the center-provided compiler wrappers as they may have better 
> optimized MPI libraries or setup for their machine. You may check the 
> manual of your compiler for further information on machine-dependent 
> options in case you know the CPU and its instructions set (For Gfortran: 
> https://gcc.gnu.org/onlinedocs/gcc/x86-Options.html).
>
> Maybe, some of the other folks are of better help here.
>
> Best,
> Frederick
> Mikhail Povarnitsyn schrieb am Mittwoch, 29. November 2023 um 00:41:41 
> UTC+1:
>
>> 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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