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
$WIENROOT/WIEN2k_OPTIONS)?
There is a higher chance that the error is caused by a broken version of
the Intel Fortran or a problem with the compiler settings (e.g., try
compiling with -O0 to see if that helps [1], and check that your are
compiling with lp64 and NOT compiling with ilp64 as maybe that could
cause that error [2]).
username@computername:~/wiendata/001$ ls -l
total 16
-rw-r--r-- 1 username username 13183 Jan 29 19:20 001.struct
username@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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