[Wien] Running parallel job with Slurm+intel mpi

[Md. Fhokrul Islam]

Dear Wien2k users,


     I am trying to do some calculation with a large system with mpi version but having problem with

running the job. I have compiled Wien2k 14.2 with intel libraries and have generated all mpi executables.

But our system requires us to use srun instead of mpirun. So I have changed parallel options to


srun -n _NP_ -machinefile _HOSTS_ _EXEC_.


I also have tried other options that I saw in the mailing list


    srun -n _NP_


but that didn't work. No new files are created and the dayfile is stuck

in lapw0.


case.dayfile:
----------------------------------
Calculating GaAs in /lunarc/nobackup/users/eishfh/WIEN2k/test/GaAs
on au054 with PID 189944
using WIEN2k_14.2 (Release 15/10/2014) in /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi


    start       (Thu Jun  9 13:14:39 CEST 2016) with lapw0 (100/99 to go)

    cycle 1     (Thu Jun  9 13:14:39 CEST 2016)         (100/99 to go)

>   lapw0 -p    (13:14:39) starting parallel lapw0 at Thu Jun  9 13:14:39 CEST 2016
-------- .machine0 : 4 processors
-------------------


I understood from the userguide that the -p option in runsp_lapw picks up

mpi version depending on the form of the .machines file. Here is the

.machines file that I have used for this test calculation.


#
lapw0:au165 au165 au165 au165
1:au165 au165 au165 au165
granularity:1
extrafine:1
lapw2_vector_split:2

So I am wondering if anyone can tell me how can I fix the problem.


Thanks,

Fhokrul

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