[Wien] Orbital polarization error
Roberto Iglesias
roberto.iglesias at psi.ch
Fri Oct 13 09:39:24 CEST 2006
Hi!
I have tried your suggestions, adding -traceback to the SRC_lapw2 Makefile. Then recompiled and used the new
lapw2c executable in a terminal run. And this is what I got:
[l_iglesias at pc6096 k8000]$ x lapw0
LAPW0 END
0.871u 0.036s 0:00.89 101.1% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x orb -up
ORB END
0.039u 0.002s 0:00.04 75.0% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x orb -dn
ORB END
0.041u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapw1 -up
LAPW1 END
5.744u 1.112s 0:06.82 100.4% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapw1 -dn
LAPW1 END
5.730u 1.138s 0:06.90 99.4% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapwso -up -orb
LAPWSO END
2.555u 0.159s 0:02.74 98.5% 0+0k 0+0io 0pf+0w
[l_iglesias at pc6096 k8000]$ x lapw2 -c -up -so
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
lapw2c 0807AB43 Unknown Unknown Unknown
lapw2c 08079F5F Unknown Unknown Unknown
lapw2c 0809CD75 Unknown Unknown Unknown
lapw2c 0804BDC5 Unknown Unknown Unknown
libc.so.6 00B1EE23 Unknown Unknown Unknown
lapw2c 0804BD01 Unknown Unknown Unknown
0.011u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
error: command /home/l_iglesias/WIEN2k/lapw2c uplapw2.def failed
So I cannot see any information on either the routines or the lines. Should I search in a different place?
Thanks for the input!
Roberto
Laurence Marks wrote:
> If you are using ifort, add -traceback to the Makefile in SRC_lapw2
> then recompile (make ; cp lapw2 ../). This will give you line numbers
> as well as routine names so it can be traced.
>
> On 10/12/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
>> Yes, there is something strange in case.output2up. The information on the bands, wave functions and charges
>> does not appear, the file is truncated below:
>>
>>> BZ-integration with TETRA-program. icor=: 1
>> The corresponding .output2dn seems to be correct, though.
>>
>> Running the last command from the terminal gives the same STDOUT as before, which I did not post. This is it:
>>
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW1 END
>>> LAPWSO END
>>> LAPW2 END
>>> LAPW2 END
>>> LAPWDM END
>>> CORE END
>>> CORE END
>>> MIXER END
>>> in cycle 2 ETEST: 0 CTEST: 0
>>> LAPW0 END
>>> ORB END
>>> ORB END
>>> LAPW1 END
>>> LAPW1 END
>>> LAPWSO END
>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>> Image PC Routine Line Source
>>> lapw2c 0807AB43 Unknown Unknown Unknown
>>> lapw2c 08079F5F Unknown Unknown Unknown
>>> lapw2c 0809CD75 Unknown Unknown Unknown
>>> lapw2c 0804BDC5 Unknown Unknown Unknown
>>> libc.so.6 00B1EE23 Unknown Unknown Unknown
>>> lapw2c 0804BD01 Unknown Unknown Unknown
>> Thanks for your suggestion!
>>
>> Roberto
>>
>>
>>
>>
>> Laurence Marks wrote:
>>> It's often hard to find exactly where the errors are. Try:
>>> 1) Looking at the case.output2XX files
>>> 2) Running the last command by hand at the terminal
>>>
>>> On 10/12/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
>>>> Hello all!
>>>>
>>>> I've seen a problem exactly as mine in the mailing list, but no answers. Please, follow the link:
>>>>
>>>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-August/000533.html
>>>>
>>>> The only difference is that my inorb file looks like:
>>>>
>>>> 2 1 0 nmod, natorb, ipr
>>>> PRATT, 1.0 mixmod, amix
>>>> 1 1 2 iatom nlorb, lorb
>>>> 1 nmodop (in the original post it had 0 value)
>>>> 1 Ncalc
>>>> 1. 1. 1. direction of M
>>>>
>>>> This is my case.dayfile:
>>>>
>>>> start (Thu Oct 12 17:03:27 CEST 2006) with lapw0 (200/20 to go)
>>>>
>>>> cycle 1 (Thu Oct 12 17:03:27 CEST 2006) (200/20 to go)
>>>>
>>>> > lapw0 (17:03:27) 0.877u 0.023s 0:00.89 100.0% 0+0k 0+0io 0pf+0w
>>>> > lapw1 -up (17:03:28) 5.728u 0.977s 0:06.77 98.8% 0+0k 0+0io 0pf+0w
>>>> > lapw1 -dn (17:03:34) 5.728u 0.989s 0:06.72 99.7% 0+0k 0+0io 0pf+0w
>>>> > lapwso -up -orb (17:03:41) 3.806u 0.880s 0:04.70 99.5% 0+0k 0+0io 0pf+0w
>>>> > lapw2 -c -up -so (17:03:46) 7.481u 0.567s 0:08.08 99.5% 0+0k 0+0io 0pf+0w
>>>> > lapw2 -c -dn -so (17:03:54) 7.443u 0.581s 0:08.09 99.1% 0+0k 0+0io 0pf+0w
>>>> > lapwdm -up -so -c (17:04:02) 0.598u 0.090s 0:00.68 100.0% 0+0k 0+0io 0pf+0w
>>>> > lcore -up (17:04:03) 0.011u 0.019s 0:00.03 66.6% 0+0k 0+0io 0pf+0w
>>>> > lcore -dn (17:04:03) 0.019u 0.011s 0:00.03 66.6% 0+0k 0+0io 0pf+0w
>>>> > mixer (17:04:03) 0.057u 0.027s 0:00.08 87.5% 0+0k 0+0io 0pf+0w
>>>> :ENERGY convergence: 0 0.00001 0
>>>> :CHARGE convergence: 0 0.0001 0
>>>>
>>>> cycle 2 (Thu Oct 12 17:04:03 CEST 2006) (199/19 to go)
>>>>
>>>> > lapw0 (17:04:03) 0.877u 0.027s 0:00.90 98.8% 0+0k 0+0io 0pf+0w
>>>> > orb -up (17:04:04) 0.041u 0.001s 0:00.04 100.0% 0+0k 0+0io 0pf+0w
>>>> > orb -dn (17:04:04) 0.039u 0.002s 0:00.04 75.0% 0+0k 0+0io 0pf+0w
>>>> > lapw1 -up (17:04:04) 5.702u 1.024s 0:06.73 99.8% 0+0k 0+0io 0pf+0w
>>>> > lapw1 -dn (17:04:11) 5.725u 0.987s 0:06.71 99.8% 0+0k 0+0io 0pf+0w
>>>> > lapwso -up -orb (17:04:18) 2.542u 0.182s 0:02.72 100.0% 0+0k 0+0io 0pf+0w
>>>> > lapw2 -c -up -so (17:04:21) 0.010u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>>>> error: command /home/l_iglesias/WIEN2k/lapw2c uplapw2.def failed
>>>>
>>>> > stop error
>>>>
>>>>
>>>> The comment in uplapw2.error file is just "Error in LAPW2".
>>>>
>>>>
>>>> I had previously performed a spin orbit calculation, with the direction of M set also as 1. 1. 1., and it
>>>> reached convergence without problems.
>>>> And also in my case, calculations along 0. 0. 1. and 1. 1. 0 run perfectly.
>>>>
>>>> Any ideas?
>>>>
>>>> Roberto
>>>>
>>>> --
>>>> ------------------------------------------
>>>> Roberto Iglesias
>>>> High Temperature Materials Project
>>>> Laboratory for Materials Behaviour
>>>> Nuclear Energy and Safety Department
>>>> OHLD/013
>>>> PAUL SCHERRER INSTITUT
>>>> CH-5232 Villigen PSI
>>>> phone: +41 (0)56 310 54 81
>>>> fax: +41 (0)56 310 35 65
>>>> e-mail: roberto.iglesias at psi.ch
>>>> Internet: www.psi.ch
>>>> -----------------------------------------
>>>>
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>>>>
>>>
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