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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