[Wien] error in x optic -so
Gavin Abo
gsabo at crimson.ua.edu
Sat Dec 27 19:11:12 CET 2014
/I calculated x lapw 2 -fermi -so and this step was without any error/
<= Seems to be a non-parallel calculation (no -p).
So your optic step likely needs to be non-parallel (x optic -so). If
that is not the cause of the error, then it might be due to a wrong
case.inop or case.vectorso file [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11209.html
].
Also, be mindful with spin-orbit that optic does not support RLO's (in
case.inso) [ http://www.wien2k.at/reg_user/limitations/ ].
On 12/27/2014 4:08 AM, mitra narimani wrote:
>
> ,Dear all
> I calculated the band strucure and DOS of two half
> Heusler compounds( LuPdBi ,ScPdBi). There wasnt any
> problem about these calculations in present of spin
> orbit interaction.For optical properties I calulated x
> lapw 2 -fermi -so and this step was without any error
> but, in x optic -so -p this error apears. please help me
> Commandline: *x optic -p -so -c*
> Program input is: *""*
>
> running OPTIC in parallel mode
> [1] 21499
> [2] 21521
> OPTIC END
>
> real 0m1.008s
> user 0m0.989s
> sys 0m0.018s
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> opticc 000000000041D4E7 outmat_ 76 outmat.f
> opticc 000000000042F668 mom_mat_ 642 sph-UP_tmp.f
> opticc 000000000041C167 MAIN__ 453 opmain.f
> opticc 000000000040336C Unknown Unknown Unknown
> libc.so.6 0000003B2C81EE5D Unknown Unknown Unknown
> opticc 0000000000403269 Unknown Unknown Unknown
>
> real 0m0.920s
> user 0m0.912s
> sys 0m0.008s
> [2] - Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] + Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] 21545
> [2] 21580
> OPTIC END
>
> real 0m1.011s
> user 0m0.994s
> sys 0m0.016s
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> opticc 000000000041D4E7 outmat_ 76 outmat.f
> opticc 000000000042F668 mom_mat_ 642 sph-UP_tmp.f
> opticc 000000000041C167 MAIN__ 453 opmain.f
> opticc 000000000040336C Unknown Unknown Unknown
> libc.so.6 0000003B2C81EE5D Unknown Unknown Unknown
> opticc 0000000000403269 Unknown Unknown Unknown
>
> real 0m0.172s
> user 0m0.168s
> sys 0m0.004s
> [2] - Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] + Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] 21604
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> opticc 000000000041D4E7 outmat_ 76 outmat.f
> opticc 000000000042F668 mom_mat_ 642 sph-UP_tmp.f
> opticc 000000000041C167 MAIN__ 453 opmain.f
> opticc 000000000040336C Unknown Unknown Unknown
> libc.so.6 0000003B2C81EE5D Unknown Unknown Unknown
> opticc 0000000000403269 Unknown Unknown Unknown
>
> real 0m0.618s
> user 0m0.604s
> sys 0m0.015s
> [1] + Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] 21645
> [2] 21667
> OPTIC END
>
> real 0m1.003s
> user 0m0.984s
> sys 0m0.017s
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> opticc 000000000041D4E7 outmat_ 76 outmat.f
> opticc 000000000042F668 mom_mat_ 642 sph-UP_tmp.f
> opticc 000000000041C167 MAIN__ 453 opmain.f
> opticc 000000000040336C Unknown Unknown Unknown
> libc.so.6 0000003B2C81EE5D Unknown Unknown Unknown
> opticc 0000000000403269 Unknown Unknown Unknown
>
> real 0m0.282s
> user 0m0.276s
> sys 0m0.006s
> [2] - Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] + Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] 21691
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> opticc 000000000041D4E7 outmat_ 76 outmat.f
> opticc 000000000042F668 mom_mat_ 642 sph-UP_tmp.f
> opticc 000000000041C167 MAIN__ 453 opmain.f
> opticc 000000000040336C Unknown Unknown Unknown
> libc.so.6 0000003B2C81EE5D Unknown Unknown Unknown
> opticc 0000000000403269 Unknown Unknown Unknown
>
> real 0m0.185s
> user 0m0.180s
> sys 0m0.004s
> [1] + Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> [1] 21714
> OPTIC END
>
> real 0m0.071s
> user 0m0.066s
> sys 0m0.005s
> [1] + Done ( $remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> .timeop_$loop
> ** OPTIC crashed!
> 0.128u 0.196s 0:09.26 3.3% 0+0k 0+1024io 0pf+0w
> error: command /usr/local/codes/v13.1/opticcpara -c -so optic.def failed
>
> ,Thank you
> Mitra Narimani
>
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