[Wien] How to run lapw1 and lapw2 in mpi parallelization

[Xu Zuo]

Dear Colleagues,

I want to run wien2k_07.3 in mpi parallelization. The lapw0para is OK.
However, lapw1para stop with error.

My .machines file is as following:
--------.machines--------
#
1:node17.emlab
1:node13.emlab
lapw0:node17.emlab  node13.emlab
lapw1:node17.emlab  node13.emlab
lapw2:node17.emlab  node13.emlab
granularity:1
extrafine:1
-----------------------------

The case.dayfile is as following:
--------case.dayfile--------
>   lapw1  -up -p       (03:10:34) starting parallel lapw1 at Sat Jan 26
03:10:3
4 EST 2008
->  starting parallel LAPW1 jobs at Sat Jan 26 03:10:34 EST 2008
Sat Jan 26 03:10:34 EST 2008 -> Setting up case case for parallel execution
Sat Jan 26 03:10:34 EST 2008 -> of LAPW1
Sat Jan 26 03:10:34 EST 2008 ->
running LAPW1 in parallel mode (using .machines)
Granularity set to 1
Extrafine set
0.083u 0.415s 0:00.43 113.9%    0+0k 0+200io 0pf+0w
error: command   /home/opt/wien2k_AMD/lapw1para -up uplapw1.def   failed

>   stop error
--------------------------------------

If I run "/home/opt/wien2k_AMD/lapw1para -up uplapw1.def" directly, the
stdout is following:
--------stdout of lapw1para--------
starting parallel lapw1 at Sat Jan 26 03:18:19 EST 2008
->  starting parallel LAPW1 jobs at Sat Jan 26 03:18:19 EST 2008
Sat Jan 26 03:18:19 EST 2008 -> Setting up case case for parallel execution
Sat Jan 26 03:18:19 EST 2008 -> of LAPW1
Sat Jan 26 03:18:19 EST 2008 ->
running LAPW1 in parallel mode (using .machines)
Granularity set to 1
Extrafine set
@: Expression Syntax.
------------------------------------------

The last line seems to be the error message. I trace into the script
lapw1para and locate that the error occurs at following segment:
--------lapw1para--------
# modify weights
set i = 1
set sumn = 0
while ($i <= $#weigh)
    @ weigh[$i] *= $klist
    @ weigh[$i] /= $sumw
    @ weigh[$i] /= $granularity
    if ($weigh[$i] == 0 ) then
        @  weigh[$i] ++ # oops, we divided by too big a number
    endif
    @ sumn += $weigh[$i]
    @ i ++
end
------------------------------------

However, k-point parallelization is OK for lapw1.

I sincerely appreciate any reply.


Best regards,

Xu Zuo
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