[CP2K-user] [CP2K:19588] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared

[Frederick Stein]

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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