[Wien] lapw2 crashed in parallel mode in super computer

[Dong Su]

Dear Wien2K users:

In running a calculation on a cubic unit cell(RuO4,P-43n) at a super computer(Unix, job description working mode),with K=8*8*8,GGA96,40 atoms, Mixer=0.4, the LAPW2 was crashed in parallel mode.
I was calculating other structures(TiO2,TiC et al.) using same parameters and it was working fine.
The wien2k is the version I downloaded last October. I think it is not the newest one but last one.

I checked the database of mailing list. Is seems there were some questions concerning this issue but I do not find/don't understand/ the answer for that.
(I dont know what the def file should be looked at...... )


Thank you very much!

The  related files are listed as follows: 


1 The dayfile is :

>   lapw2 -c  -p 	(12:26:25) running LAPW2 in parallel mode
**  LAPW2 crashed!
5.264u 0.384s 0:13.14 42.9%	0+0k 0+0io 7pf+0w
error: command   /home/dongsu/wien2k/lapw2cpara -c lapw2.def   failed

>   stop error


2 The error file is :

**  testerror: Error in Parallel LAPW2


3 The job description (case.sh)is :

#!/bin/bash
#PBS -l nodes=8
#PBS -q medium
#PBS -j oe
#PBS -o RuO4_scf.output
#PBS -l walltime=20:00:00


use intel-mvapich-0.9.9

cd $PBS_O_WORKDIR

rm -f .machines
awk '{print "1:"$1}' $PBS_NODEFILE >; .machines
echo "granularity:1" >;>; .machines


run_lapw -p


4 The lapw2.def file is

 2,'RuO4.nsh',    'unknown','formatted',0
 3,'RuO4.in1c',   'unknown','formatted',0
 4,'RuO4.inso',           'unknown','formatted',0
 5,'RuO4.in2c',   'old',    'formatted',0
 6,'RuO4.output2','unknown','formatted',0
 8,'RuO4.clmval','unknown','formatted',0
10,'RuO4.vector', 'unknown','unformatted',9000
11,'RuO4.weight',    'unknown','formatted',0
13,'RuO4.recprlist',      'unknown','unformatted',9000
14,'RuO4.kgen',        'unknown','formatted',0
15,'RuO4.tmp',       'unknown','formatted',0
16,'RuO4.qtl',       'unknown','formatted',0
17,'RuO4.weightaver','unknown','formatted',0
18,'RuO4.vsp',       'old',    'formatted',0
19,'RuO4.vns',       'unknown','formatted',0
20,'RuO4.struct',         'old',    'formatted',0
21,'RuO4.scf2',   'unknown','formatted',0
22,'RuO4.rotlm',   'unknown',    'formatted',0
23,'RuO4.radwf',   'unknown',    'formatted',0
24,'RuO4.almblm',   'unknown',    'formatted',0
26,'RuO4.weigh',   'unknown','unformatted',0
27,'RuO4.weighdn',   'unknown','unformatted',0
29,'RuO4.energydn','unknown','formatted',0
30,'RuO4.energy', 'unknown','formatted',0
 






Dong SU,Ph.D
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu