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 > > _______________________________________________ > 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 > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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