[Wien] Error in dstart phase

[Gavin Abo]

What Intel Fortran version did you use to compile WIEN2k (e.g., terminal 
command: ifort -v)?  What serial compiler settings did you use to build 
dstart in single mode (e.g., terminal command: cat 
$WIENROOT/WIEN2k_OPTIONS)?

There is a higher chance that the error is caused by a broken version of 
the Intel Fortran or a problem with the compiler settings (e.g., try 
compiling with -O0 to see if that helps [1], and check that your are 
compiling with lp64 and NOT compiling with ilp64 as maybe that could 
cause that error [2]).

username at computername:~/wiendata/001$ ls -l
total 16
-rw-r--r-- 1 username username 13183 Jan 29 19:20 001.struct
username at computername:~/wiendata/001$ init_lapw -b -rkmax 5
...
 >   dstart -c -p    (20:02:27) starting parallel dstart at Mon Jan 29 
20:02:27 MST 2018
-------- .machine0 : processors
running dstart in single mode
DSTART ENDS
315.2u 0.7s 5:16.13 99.9% 0+0k 0+269168io 0pf+0w
-----> new 001.in0 generated
   init_lapw finished ok

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04147.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08707.html

On 1/29/2018 1:27 PM, Hamdy Barkaoui wrote:
> Dear users,
>
> I am running Wien under fortran compiler. The purpose of my 
> calculations is to have the vibration modes of PbBr4 (1D chain).
> To do so, I generated, using the Phonopy program, 30 supercells 
> starting from the PbBr4.struct. The problem is that I did not
> achieve the initialization. After running init_lapw from a terminal on 
> one of these supercells (001.struct; attached file), and choosing the 
> default parameters (except for Rkmax=5), I obtained the following 
> error (dstart phase):
>
> starting parallel dstart at lundi 29 janvier 2018, 17:48:36 (UTC+0100)
> -------- .machine0 : processors
> running dstart in single mode
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC   Routine            Line        Source
> dstart  00000000004C7735  Unknown               Unknown  Unknown
> dstart  00000000004C54F7  Unknown               Unknown  Unknown
> dstart  0000000000474DF4  Unknown               Unknown  Unknown
> dstart  0000000000474C06  Unknown               Unknown  Unknown
> dstart  00000000004307A9  Unknown               Unknown  Unknown
> dstart  00000000004344E0  Unknown               Unknown  Unknown
> libpthread.so.0 00007F53C2B8C330  Unknown               Unknown  Unknown
> dstart  0000000000404B2E  reallocate_mp_dor         224  module.F
> dstart  000000000040D343  recpr_                    210  recpr.f
> dstart  0000000000410E9B  make_inter_                21 make_inter.F
> dstart  000000000040E54B  MAIN__                     21  dstart.F
> dstart  00000000004030DE  Unknown               Unknown  Unknown
> libc.so.6 00007F53C1F8DF45  Unknown               Unknown  Unknown
> dstart  0000000000402FE9  Unknown               Unknown  Unknown
> 5.6u 0.0s 0:05.85 97.9% 0+0k 0+60008io 0pf+0w
> error: command  /home/versus/wien2k/dstartpara -c dstart.def   failed
>
> I tried 2 others .struct files and I got the same error. The 
> 001.struct seems to be right. So I really don't understand
> what is happening. It would be great if someone can help resolving 
> this case.
>
> Best,
>
> Hamdi
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