OK, so I also tried recompiling with O0 and it did not change anything:
$ make clean
rm -f reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o
comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o
pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o
You should also add-Cto check for array boundaries.
Otherwise if you want to trace it down:
change unit 6 to 66 in spaghetti.def and runspaghetti spaghetti.def
You should then see how far the program proceeds and find the approximate
crash in the source code.
Then put
Update from my side:
I already did some debugging and the crash happens for me in spag.f
(line 128) when doing
call doreallocate ( ngrp,4,NEVL,NKP)
while reading-in the Kpoints from output1 and spaghetti enters these
allocation steps because of the condition
n_kpt.gt.nkp
regards
Georg
So this is some information.
In spag.f NKP is originally set to 1000.
Thus you have more than 1000 k-points in case.klist_band for your spaghettis ?
If this is true, increase NKP such that the doreallocate should not be called
(and thus the error should not appear.
Am 27.04.2012 08:15,
Dear Prof. Blaha,
On 27.04.2012 08:53, Peter Blaha wrote:
So this is some information.
In spag.f NKP is originally set to 1000.
Thus you have more than 1000 k-points in case.klist_band for your
spaghettis ?
If this is true, increase NKP such that the doreallocate should not be
called
This is strange, as setting NKP smaller than the number of k-points does not
give any problems in my tests. Only at the top of case.outputsp you get
additional
messages about reallocation.
Anyway, all of you who have problems with spaghetti should test it and check
if they have more than 1000
Thank you all very much! Yes, changing the value of NKP to something
larger than 1000 has fixed the issue. I believe I selected 1000 points
when making the k-mesh in XCrysDen, but ended up with 1002 points in
the file. Problem solved!
Hi,
Posted about this a few days ago but got no response. I'm having an
issue running spaghetti. When executing x spaghetti from w2web, I
immediately receive the following:
Commandline: x spaghetti
Program input is:
Segmentation fault
0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w
error:
Have you ever successfully run spaghetti on a different case ?
Did you insert EF into case.insp (instead of the ) ?
Hard to guess something specific.
Am 26.04.2012 17:04, schrieb Aaron Sutton:
Hi,
Posted about this a few days ago but got no response. I'm having an
issue running
Dear WIEN users,
I am joining this thread as I have exacly the same problem right now.
Everything with the case works fine, SCF, DOS, densities etc. the only
failure is (im using the command line):
after successfully running lapw1 -band (and lapw2 -qtl -band optionally):
# x spaghetti
I have changed the case.insp file and put in the proper fermi energy.
I also tried using the files from a previous calculation that worked
properly on a different computer and I get the same error. I'm running
this on a Mac Pro with version 11.1 084 of the intel fortran compiler.
Please recompile with -O0 or with -C
Maybe another manifestation of a ifort compiler bug.
Am 26.04.2012 18:51, schrieb Georg Eickerling:
Dear WIEN users,
I am joining this thread as I have exacly the same problem right now.
Everything with the case works fine, SCF, DOS, densities etc. the
Hi,
So I recompiled spaghetti with -O0 and -C, both still result in the
same error as previously mentioned. The only change was using -O0 I
did not receive the ipo: warning #11015: Warning unknown option
-no_compact_unwind warning. I did still receive it using -C. Should I
recompile all of the
I think you can ignore the two warnings below in the shortened
compile.msg file for spaghetti that you sent me off the list.
I notice one thing that seems to be strange. It shows that you have -c
for a compile option, which prevents linking. Try changing it to the
upper case -C for runtime
. April 2012 21:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation
I think you can ignore the two warnings below in the shortened
compile.msg file for spaghetti that you sent me off the list.
I notice one thing that seems to be strange. It shows
: [Wien] Seg Fault during Bandstructure Calculation
I think you can ignore the two warnings below in the shortened
compile.msg file for spaghetti that you sent me off the list.
I notice one thing that seems to be strange. It shows that you have -c
for a compile option, which prevents linking
at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at
crimson.ua.edu]
Gesendet: Donnerstag, 26. April 2012 21:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation
I think you can ignore the two warnings below in the shortened
compile.msg
17 matches
Mail list logo
