<div dir="ltr">Which code version are you using? could you please provide the input?<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jun 15, 2019 at 4:42 PM Sergey Lisenkov <<a href="mailto:proffess@yandex.ru">proffess@yandex.ru</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<br>
<br>
I am getting this segmentation fault error, when pw.x reaches the last point of calculation (scf), writing files into prefix.save directory, only when LDA+U is used.<br>
<br>
I can reproduce this error on different type of computers (sgi hpe or cray xc), intel compiler (17.0 and 18.0). I ran my code in parallel. <br>
<br>
I thought it would be memory issue, but number of kpoints is small (4), and number of cores used is large (so, enough memory).<br>
<br>
Anybody else saw this?<br>
<br>
<br>
Thanks,<br>
Sergey<br>
<br>
==================<br>
the Fermi energy is 3.6767 ev<br>
<br>
! total energy = -2615.09121470 Ry<br>
Harris-Foulkes estimate = -2615.09121470 Ry<br>
estimated scf accuracy < 4.1E-11 Ry<br>
<br>
The total energy is the sum of the following terms:<br>
<br>
one-electron contribution = -2207.29565403 Ry<br>
hartree contribution = 1225.21145674 Ry<br>
xc contribution = -443.34772677 Ry<br>
ewald contribution = -887.42076673 Ry<br>
Hubbard energy = 0.11953763 Ry<br>
one-center paw contrib. = -302.35806154 Ry<br>
smearing contrib. (-TS) = 0.00000000 Ry<br>
<br>
total magnetization = 0.00 Bohr mag/cell<br>
absolute magnetization = 11.96 Bohr mag/cell<br>
<br>
convergence has been achieved in 14 iterations<br>
<br>
Writing output data file mof.save/<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source <br>
pw641.x2 00000000044F705D Unknown Unknown Unknown<br>
pw641.x2 0000000004314C10 Unknown Unknown Unknown<br>
pw641.x2 0000000000983C57 Unknown Unknown Unknown<br>
pw641.x2 000000000054A7A0 Unknown Unknown Unknown<br>
pw641.x2 0000000000545336 Unknown Unknown Unknown<br>
pw641.x2 00000000005877D3 Unknown Unknown Unknown<br>
pw641.x2 0000000000401567 Unknown Unknown Unknown<br>
pw641.x2 00000000004013BE Unknown Unknown Unknown<br>
pw641.x2 00000000045CEBF1 Unknown Unknown Unknown<br>
pw641.x2 000000000040123D Unknown Unknown Unknown<br>
[NID 00016] 2019-06-15 08:37:28 Apid 41484316: initiated application termination<br>
Application 41484316 exit codes: 174<br>
<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>