[Wien] MPI Error while running lapw0_mpi

[Laurence Marks]

There are many things wrong, but let's start with the critical one --
ulimit.
a) Is this a supercomputer, a lab cluster or your cluster?
b) Did you set it up or did someone else?
c) Do you have root/su rights?

Someone has set limits in such a way that it is interfering with the
calculations. It used to be more common to see this, but it has been some
years since I have seen it. You can look at, for instance,
https://ss64.com/bash/ulimit.html.

The best solution is to find out how these got set and remove them. For
that you need to do some local research.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Mar 23, 2022, 3:31 AM venky ch <chvenkateshphy at gmail.com> wrote:

> 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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