Hi Paolo,
Attached is my input file, pseudos, and output. I use 6.4.1 (latest) version.
I tried different intel compilers (17.0 - 19.0), different optimization flags, but nothing helped.
Thanks,
Sergey
17.06.2019, 11:44, "Paolo Giannozzi" <[email protected]>:
Which code version are you using? could you please provide the input?On Sat, Jun 15, 2019 at 4:42 PM Sergey Lisenkov <[email protected]> wrote:Hello,
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.
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.
I thought it would be memory issue, but number of kpoints is small (4), and number of cores used is large (so, enough memory).
Anybody else saw this?
Thanks,
Sergey
==================
the Fermi energy is 3.6767 ev
! total energy = -2615.09121470 Ry
Harris-Foulkes estimate = -2615.09121470 Ry
estimated scf accuracy < 4.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2207.29565403 Ry
hartree contribution = 1225.21145674 Ry
xc contribution = -443.34772677 Ry
ewald contribution = -887.42076673 Ry
Hubbard energy = 0.11953763 Ry
one-center paw contrib. = -302.35806154 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 11.96 Bohr mag/cell
convergence has been achieved in 14 iterations
Writing output data file mof.save/
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw641.x2 00000000044F705D Unknown Unknown Unknown
pw641.x2 0000000004314C10 Unknown Unknown Unknown
pw641.x2 0000000000983C57 Unknown Unknown Unknown
pw641.x2 000000000054A7A0 Unknown Unknown Unknown
pw641.x2 0000000000545336 Unknown Unknown Unknown
pw641.x2 00000000005877D3 Unknown Unknown Unknown
pw641.x2 0000000000401567 Unknown Unknown Unknown
pw641.x2 00000000004013BE Unknown Unknown Unknown
pw641.x2 00000000045CEBF1 Unknown Unknown Unknown
pw641.x2 000000000040123D Unknown Unknown Unknown
[NID 00016] 2019-06-15 08:37:28 Apid 41484316: initiated application termination
Application 41484316 exit codes: 174
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_______________________________________________
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_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
