[Wien] lapw2_mpi crashes during TB-mBJ calculations for WIEN2k_23.2

[髙村仁]

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 <peter.blaha at tuwien.ac.at>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=0x84000005, 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=0x84000005, 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=0x84000005, 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=0x84000005, 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
>> 
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> 
> -- 
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
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