The ABINIT Users Mailing List ( CLOSED )

[Andreas Boehner <Andreas.Boehner@ww.uni-erlangen.de>]

Dear abiniters,

I hope you can help me with some issues with the band-parallelisation 
using the variables "wfoptalg" and "nbdblock".
Calculations without this band-parallelisation run normally with nkpt = 
6, but take really long. To speed my calculations up, I chose to use the 
band parallelisation option of abinit,
wfoptalg 1
nbdblock 2,
which makes it, in my case, possible to use 12 processors.

Sadly this parallelisations doesn´t work properly.
The error-message I get is
"forrtl: severe (174): SIGSEGV, segmentation fault occurred"


So I tested the differences in the three following cases:

So, without parallelisation
# wfoptalg 1
# nbdblock 2
-> calculation is running

With parallelisation-variables, but calculating one band per block 
(equals no parallelisation)
wfoptalg 1
nbdblock 1
-> calculation is running

With parallelisation, two bands per block
wfoptalg 1
nbdblock 2
-> error-message "forrtl: severe (174): SIGSEGV, segmentation fault 
occurred"
(This message appears for every processor)


I hope you can help me to get this working,

best regards
Andreas Boehner


PS:
INPUT-FILE:
chkprim 0
tsmear 0.01
occopt 7
fband 0.5
prtden 1
#irdwfk 1

*wfoptalg 1
nbdblock 2*

# Positions-Optimierung
# ionmov 3
# ecutsm 0.5
# ntime 10


# EZ
acell 7.48 7.48 58.588468

rprim
 1   0   0
 0   1   0
 0   0   1

# Atomsorte
ntypat 1
znucl 24

# Aufbau des Gitters
natom 18
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1  
xred
 0   0   0           # Ebene 1  Flaeche
 0.5 0.5 0
 0.5 0   0.0451627   # Ebene 2  Innenzentriete Atome
 0   0.5 0.0451627
 0   0   0.0903255   # Ebene 3
 0.5 0.5 0.0903255
 0.5 0   0.1354882   # Ebene 4
 0   0.5 0.1354882
 0   0   0.180651    # Ebene 5
 0.5 0.5 0.180651
 0.5 0   0.2258138   # Ebene 6 
 0   0.5 0.2258138
 0   0   0.2709765   # Ebene 7
 0.5 0.5 0.2709765
 0.5 0   0.3161393   # Ebene 8
 0   0.5 0.3161393
 0   0   0.3613021   # Ebene 9  Cr-bcc Ende
 0.5 0.5 0.3613021

# Konvergenzparamter
ecut 35
kptopt 1
#prtkpt 1
kptrlatt    # 6 kpt  kptrlen = 44.88xxx
6 0 0 
0 6 0 
0 0 1

nshiftk 1
shiftk 0.5 0.5 0.5

# SCF
nstep 30
toldfe 1.0d-6