[Wien] possible lapw1para bug?
Xu Zuo
xzuonku at gmail.com
Wed Jan 30 12:34:50 CET 2008
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. Is this a bug of
lapw1para? Or the .machines file is bad.
Best Regards,
Xu Zuo
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