[Wien] error in running .machines file

[Peter Blaha]

At least on our SLURM system, mpirun is not supported and you have to 
use srun instead.
In siteconfig, there is even an option "ifort + slurm"; why not trying 
to use these defaults ?

Am 29.06.2018 um 00:23 schrieb venkatesh chandragiri:
> Dear Wien2k users,
> 
> I have forwarded the suggestions given by Prof. Gavin as well as Prof. 
> Marks to the cluster administrator and now it seems that those earlier 
> errors was rectified. However, there are still more errors coming out 
> when I am submitting my job into SLURM based queuing process and still 
> lapw0 runs successfully but lapw1 crashes.
> 
> 
> ==========error=========================
> ==========uplapw1.error========
>    1**  Error in Parallel LAPW1
>    2 **  LAPW1 STOPPED at Thu Jun 28 09:20:58 CST 2018
>    3 **  check ERROR FILES!
>    4  'INILPW' - can't open unit:  18
>    5  'INILPW' -        filename: MnSb2.vspup
>    6  'INILPW' -          status: old          form: formatted
>    7  'LAPW1' - INILPW aborted unsuccessfully.
> =========================================
> 
> ============output============
> *30 begin time is Thu Jun 28 09:20:50 CST 2018*
> * 31 mpirun: Command not found.*
> * 32 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument*
> * 33 LAPW1 - Error*
> * 34 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument*
> * 35 LAPW1 - Error*
> * 36 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid 
> argument*
> * 37 LAPW1 - Error*
> 
> ===========================
> 
> ============jobscript ======
> 
> After the #SBATCH commands and bash script for .machines
> 
> the commands for runsp_lapw is given below
> 
> 109 wien2k=`runsp_lapw -NI -i 200 -ec 0.00001 -cc 0.0001 -p`
> 110 #yhrun -N 1 -p  sz-renwei -n 24 $wien2k
> 111 #srun $wien2k
> 112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.00001 -cc 0.0001 -p
> 113 #mpirun -np 24 $wien2k
> 
> ==========================
> 
> we tried to run different set of commands for runsp_lapw. All leads to 
> the same error as speified in the output
> 
> ==============================
> [renwei at ln3%th2 ~]$ which mpirun
> /usr/local/mpi3/bin/mpirun
> [renwei at ln3%th2 ~]$ whereis mpirun
> mpirun: /opt/mpich/bin/mpirun
> =============================
> 
> Is there somthing I am missing to include in mpirun command for SLURM 
> queuing system.
> 
> please help to find out where the problem is
> 
> thank you
> 
> with best regards
> 
> venkatesh
> 
> 
> 
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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