[Wien] MPI Error while running lapw0_mpi

[Peter Blaha]

What case is it, that you run it on 32 cores ?  How many atoms ??


Remember:   more cores does not always mean faster, in fact it could 
also mean crash or MUCH slower ....


Please read the parallelization section of the UG.


Am 23.03.2022 um 09:31 schrieb venky ch:
> Dear Wien2k users,
>
> I have successfully installed the wien2k.21 version in the HPC 
> cluster. However, while running a test calculation, I am getting the 
> following error so that the lapw0_mpi crashed.
>
> =========
>
> /home/proj/21/phyvech/.bashrc: line 43: ulimit: stack size: cannot 
> modify limit: Operation not permitted
> /home/proj/21/phyvech/.bashrc: line 43: ulimit: stack size: cannot 
> modify limit: Operation not permitted
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument
> Abort(744562703) on node 1 (rank 1 in comm 0): Fatal error in 
> PMPI_Bcast: Other MPI error, error stack:
> PMPI_Bcast(432).........................: 
> MPI_Bcast(buf=0x7ffd8f8d359c, count=1, MPI_INTEGER, root=0, 
> comm=MPI_COMM_WORLD) failed
> PMPI_Bcast(418).........................:
> MPIDI_Bcast_intra_composition_gamma(391):
> MPIDI_NM_mpi_bcast(153).................:
> MPIR_Bcast_intra_tree(219)..............: Failure during collective
> MPIR_Bcast_intra_tree(211)..............:
> MPIR_Bcast_intra_tree_generic(176)......: Failure during collective
> [1]    Exit 15                       mpirun -np 32 -machinefile 
> .machine0 */home/proj/21/phyvech/soft/win2k2/lapw0_mpi lapw0.def >> 
> .time00*
> cat: No match.
> grep: *scf1*: No such file or directory
> grep: lapw2*.error: No such file or directory
>
> =========
>
> the .machines file is
>
> ======= for 102 reduced k-points =========
>
> #
> lapw0:node16:16 node22:16
> 51:node16:16
> 51:node22:16
> granularity:1
> extrafine:1
>
> ========
>
> "export OMP_NUM_THREADS=1" has been used in the job submission script.
>
> "run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001" has been used to start 
> the parallel calculations in available nodes.
>
> Can someone please explain to me where I am going wrong here. Thanks 
> in advance.
>
> Regards,
> Venkatesh
> Physics department
> IISc Bangalore, INDIA
>
>
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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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