[Wien] Error in dstart phase

[Hamdy Barkaoui]

 Thank you so much M.Abo,
I replaced ilp64 by lp64 and I also typed the command "ulimit-s unlimited" in the terminal as shown in [1]. Now it is working perfectly.
Best Regards,
Hamdy 
    Le mardi 30 janvier 2018 à 04:31:12 UTC+1, Gavin Abo <gsabo at crimson.ua.edu> a écrit :  
 
  
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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