[Wien] Lapwso crashes with Intel 2018 update 1

[Gavin Abo]

It does look like that might be caused by the Intel compiler version 
(2018 update 1) that you are using.


Have you tried compiling with -assume nobuffered_io [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html 
]?


increase nloat in module -> This likely means the nloat value of the 
MODULE param block in SRC_lapwso/modules.F.  However, that comment might 
be old such that I don't recommend changing the value by hand, because 
it looks like the code in get_nloat.f now automatically adjusts the 
nloat value for you.


Have you tried Eamon's workaround fix for get_nloat.f [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.html 
]?


On 1/12/2018 11:12 PM, Osama Yassin wrote:
>
> Dear Gavin Abo
>
>
> - I have installed Intel Compiler 2108 update 1. Then Wien2k 17.1 was 
> complied successfully (serial and parallel).
>
> - Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.
>
> - SOC was initiated from the command line using initiso_lapw. The 
> case.inso is
>
> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>     0 0 1                           h,k,l (direction of magnetization)
>  0                       number of atoms with RLO
> 0 0      number of atoms without SO, atomnumbers
>
> - the case.in1 is:
>
> WFFIL  EF=.61137685760000000019   (WFFIL, WFPRI, ENFIL, SUPWF)
>   7.00     11   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>  1    0.30     0.0000 CONT 1
>  1   -3.77     0.0001 STOP 1
>  2    0.30     0.0010 CONT 1
>  0    0.30     0.0000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       5.0    19   emin / de (emax=Ef+de) 
> / nband
>
> - The lapwso crashes
> >   stop error
>
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
>   increase nloat in module  (atpar --- lo part)          53          52
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
> [2]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
> TOO MANY BANDS:
> - changing the number of bands does not succeed.
>
> - On another run I get this: Here i used mBJ+soc. Previously this case 
> was successful with intel 2017.
>
> lapwso             00000000004043AA  Unknown               Unknown  Unknown
> libc-2.24.so       00001460B54A0431  __libc_start_main     Unknown  Unknown
> lapwso             00000000004044AE  Unknown               Unknown  Unknown
> lapwso             000000000042043E  MAIN__                    591  lapwso.F
> lapwso             0000000000414D18  hmsec_                    231  hmsec.F
> lapwso             000000000040DDE7  abclm_                    187  abclm.F
> lapwso             0000000000421B94  lomain_                    55  lomain.F
> libpthread-2.24.s  00001460B611D5D0  Unknown               Unknown  Unknown
> lapwso             000000000044490D  Unknown               Unknown  Unknown
> Image              PC                Routine            Line        Source
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> TOO MANY KJS:
>
> - What does increase nloat in module .....
>
> best wishes
>
>
>
>
> Sent from Outlook <http://aka.ms/weboutlook>
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