[CP2K-user] [CP2K:19592] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared

[Frederick Stein]

 Dear Mikhail,

Did you try to compile the code as part of a job on the given machine? 
Then, the compiler should be able grep the correct flags.

Best,
Frederick 

Mikhail Povarnitsyn schrieb am Mittwoch, 29. November 2023 um 13:00:52 
UTC+1:

> 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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