[CP2K-user] [CP2K:19612] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared

Mikhail Povarnitsyn povarnitsynme at gmail.com
Fri Dec 1 00:21:09 UTC 2023
Next message (by thread): [CP2K-user] [CP2K:19613] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared
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Dear Frederick,

Thank you for the message. I've read the manual and found out the processor 
type: Intel(R) Xeon(R) CPU E5-2640 v4 @ 2.40GHz. By using gcc-9.3 and the 
command gcc -march=native -E -v - </dev/null 2>&1 | grep cc1, I obtained on 
the particular Intel-based node that the actual value of native is 
broadwell.

Then, I used the toolchain with the option --target-cpu=broadwell. 
Installation of libs and cp2k compilation passed successfully; however, I 
received a warning message: 
*** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed 
***
 when running VIBRATIONAL_ANALYSIS. 

It seems that ELPA is not working for me with the option 
--target-cpu=broadwell. 
What steps can I take to resolve this issue?

Best regards, 
Mikhail

On Wednesday, November 29, 2023 at 8:36:23 PM UTC+1 Frederick Stein wrote:

> Dear Mikhail,
>
> It is to be expected that both arch files have the -march=native option. 
> My idea is mostly about ensuring that the compilation of the toolchain and 
> CP2K was performed for the correct architecture. The actual values of 
> -march and -mtune are determined by the compiler automatically. What 
> options work in your case depends on your compiler and the CPU. Have you 
> already consulted the manual of your supercomputing center? If it is about 
> fine-tuning, ask your supercomputing center for help or consult the CPU 
> specs and the manual of your compiler or just with leave it like that as 
> the main part of the performance comes from libraries. In case of doubt, 
> you may also check the timing report of CP2K at the very end of the output 
> file or ask here for further help regarding performance tuning (in a 
> different thread as that is feature-dependent).
>
> HTH
> Frederick
>
> Mikhail Povarnitsyn schrieb am Mittwoch, 29. November 2023 um 19:14:25 
> UTC+1:
>
>> Dear Frederick,
>>
>> Thank you for this. Following your suggestion, I ran the toolchain job on 
>> a node of interest, and upon successful completion, I observed that the 
>> 'local.psmp' arch file is identical to one obtained by compilation on the 
>> head node. In both cases, the -march=native option is present.
>>
>> Did I correctly understand your idea of achieving node-dependent 
>> compilation?  Where I can find the actual values of -march, -mtune, and 
>> other relevant parameters during the toolchain step? 
>>
>> Best regards, 
>> Mikhail
>>
>> On Wednesday, November 29, 2023 at 1:05:39 PM UTC+1 Frederick Stein wrote:
>>
>>> 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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