Dear Prof. Blaha,
Thank you for your quick response and fixed code. Now calculations with the
-tau switch work fine.
Best regards,
Hitoshi
> 2023/06/19 2:26、Peter Blaha のメール:
>
> Thank you very much for the report.
>
> I can confirm the problem, not only for mpi-calculations and mbj, but also
> for meta-GGAs.The -tau switch causes the problem in lapw2_mpi.
>
> An endif statement was placed in the wrong place causing the problems.
>
> Attached is a new l2main.F.gz subroutine, which should be put into
> $WIENROOT/SRC_lapw2. Change into this directory and type
>
> gunzip l2main.F.gz
>
> make all
>
> cp lapw2 lapw2c lapw2_mpi lapw2c_mpi ..
>
>
> Regards
>
> Peter Blaha
>
>
> Am 18.06.2023 um 13:06 schrieb 髙村仁:
>> Dear WIEN2k developers and users,
>>
>> I would like to share the following situation I have for WIEN2k_23.2.
>> WIEN2k_23.2 works fine for me, except for the crash of lapw2_mpi during
>> TB-mBJ calculations using MPI parallel. First, I have performed TB-mBJ
>> calculations for some oxides, such as MgO and TiO2, using WIEN2k_21.1 and
>> MPI parallel without any problems. The results, e.g., corrected band gaps,
>> are also excellent. Standard SCF calculations using WIEN2k_23.2, including
>> MPI parallel, are also fine.
>>
>> Meanwhile, after init_mbj (now -tau switch is on for lapw2), MPI parallel
>> calculations using WIEN2k_23.2 always crash during the first lapw2 process.
>> The crash is reproducible for any case.struct I tested, including TiO2 on
>> the Wien2k website. It should also be noted that serial or only k-point
>> parallel (without MPI) TB-mBJ calculations are fine for the same WIEN2k_23.2
>> environment. The error messages regarding the lapw2_mpi crashes are just as
>> follows:
>>
>> lapw2.error:
>> ** testerror: Error in Parallel LAPW2
>> lapw2_i.error:
>> Error in LAPW2
>>
>> So, this crash appears to be a sudden death of MPI processes; STDOUT
>> actually shows the following MPI error messages for 4 MPI processes:
>>
>> ...
>> LAPW1 END
>> LAPW1 END
>> LAPW1 END
>> LAPW1 END
>> LAPW2 - FERMI; weights written
>> Abort(805421582) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Recv:
>> Message truncated, error stack:
>> PMPI_Recv(171): MPI_Recv(buf=0x7ffdcd24c678, count=1, MPI_INTEGER, src=1,
>> tag=MPI_ANY_TAG, comm=0x8405, status=0x2ae8b59a3fe0) failed
>> (unknown)(): Message truncated
>> Abort(67224078) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Recv:
>> Message truncated, error stack:
>> PMPI_Recv(171): MPI_Recv(buf=0x7ffc824e7f78, count=1, MPI_INTEGER, src=1,
>> tag=MPI_ANY_TAG, comm=0x8405, status=0x2af2d64d3fe0) failed
>> (unknown)(): Message truncated
>> Abort(939639310) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Recv:
>> Message truncated, error stack:
>> PMPI_Recv(171): MPI_Recv(buf=0x7ffea8ea88f8, count=1, MPI_INTEGER, src=1,
>> tag=MPI_ANY_TAG, comm=0x8405, status=0x2b513d417fe0) failed
>> (unknown)(): Message truncated
>> Abort(402768398) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Recv:
>> Message truncated, error stack:
>> PMPI_Recv(171): MPI_Recv(buf=0x7ffde26becf8, count=1, MPI_INTEGER, src=1,
>> tag=MPI_ANY_TAG, comm=0x8405, status=0x2b92d0adffe0) failed
>> (unknown)(): Message truncated
>> ...
>>
>> I thought this might be only the case for my cluster:
>> 12 nodes x Intel(R) Xeon(R) Gold 6226R CPU @ 2.90GHz, Linux
>> 3.10.0-1160.el7.x86_64
>> Intel compilers (2021.7.1 20221019)
>> Intel MPI libraries (Intel(R) MPI Library for Linux* OS, Version 2021.7
>> Build 20221022);
>> So, I compiled WIEN2k_23.2 on a different cluster with different versions of
>> Intel compilers and MPI libraries (ifort (IFORT) 19.1.3.304 20200925 and
>> Intel(R) MPI Library for Linux* OS, Version 2019 Update 9 Build 20200923).
>> The results are exactly the same, i.e., no problem for TB-mBJ calculations
>> with MPI parallel for WIEN2k_21.1, but lapw2 always crashes for WIEN2k_23.2
>> only when TB-mBJ calculations are performed using MPI parallel (no problem
>> for serial or k-point parallel (no MPI)). Again, this crash is reproducible
>> for any case.struct for oxides I tested.
>>
>> I would greatly appreciate any comments and suggestions to solve this
>> problem.
>>
>> Best regards,
>>
>>
>> Dr. Hitoshi Takamura
>> Tohoku Univ., Japan
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> ---
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
> -
>