[Wien] MPI setup on a multicore maschine

[Martin Gmitra]

Dear Wien2k users,

We are running recent version of Wien2k v13.1 in k-point
parallelization. To perform
screened HF we believe that MPI parallelization would speed up our calculations.
The calculations are intended for test reasons to be run on a local
multicore maschine.

Our .machines file looks like:
lapw0:localhost:4
1:localhost:4
2:localhost:4
hf:localhost:4
granularity:1

Invoking x lapw0 -p
starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013
-------- .machine0 : 4 processors
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w

run lapw0 in parallel while
x lapw1 -up -c -p
starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013
->  starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013
running LAPW1 in parallel mode (using .machines)
Granularity set to 1
Extrafine unset
@: Expression Syntax.
0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w
error: command   /temp_local/CODES/WIEN2k_v13_mpi/lapw1cpara -up -c
uplapw1.def   failed

The parallel_options file looks like:
setenv TASKSET "no"
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1

Before starting the tests we load all libs from intel compiler sets WIENROOT and
    export TASKSET="no"
    export USE_REMOTE=0
    export MPI_REMOTE=0
    export WIEN_GRANULARITY=1
    export WIEN_MPIRUN="mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"

Do you have any idea while lapw1 does not start?
Many thanks in advance,

Martin Gmitra
Uni Regensburg