Provide your fdf... 2015-06-05 10:28 GMT+02:00 Nadia Salami <[email protected]>:
> Dear transiesta users, > > Following output appears in the transiesta calculation in the parallel mode. > > Siesta-3.2 is used. > > > ************************ > * TRANSIESTA BEGIN * > ************************ > contour: Residuals: > contour: 0.00000 0.00000 0.000000000 0.000000000 1 > contour: 0.00000 0.00000 0.000000000 0.000000000 2 > contour: 0.00000 0.00000 0.000000000 0.000000000 3 > contour: 0.00000 0.00000 0.000000000 0.000000000 4 > contour: 0.00000 0.00000 0.000000000 0.000000000 5 > contour: 0.00000 0.00000 0.000000000 0.000000000 6 > contour: Fermi Line: > contour: 0.00000 0.00000 -0.000000000 -0.000000000 1 > contour: 0.00000 0.00000 -0.000000000 -0.000000000 2 > contour: 0.00000 0.00000 -0.000000000 -0.000000000 3 > contour: 0.00000 0.00000 -0.000000000 -0.000000000 4 > contour: 0.00000 0.00000 -0.000000000 -0.000000000 5 > contour: 0.00000 0.00000 -0.000000000 -0.000000000 6 > contour: Circle: > contour: -0.00003 0.00695 NaN NaN 1 > contour: -0.00072 0.03646 NaN NaN 2 > contour: -0.00432 0.08894 NaN NaN 3 > contour: -0.01458 0.16305 NaN NaN 4 > contour: -0.03648 0.25631 NaN NaN 5 > contour: -0.07549 0.36471 NaN NaN 6 > contour: -0.13682 0.48238 NaN NaN 7 > contour: -0.22443 0.60167 NaN NaN 8 > contour: -0.34004 0.71357 NaN NaN 9 > contour: -0.48241 0.80851 NaN NaN 10 > contour: -0.64704 0.87763 NaN NaN 11 > contour: -0.82644 0.91408 NaN NaN 12 > contour: -1.01101 0.91408 NaN NaN 13 > contour: -1.19041 0.87763 NaN NaN 14 > contour: -1.35504 0.80851 NaN NaN 15 > contour: -1.49741 0.71357 NaN NaN 16 > contour: -1.61302 0.60167 NaN NaN 17 > contour: -1.70063 0.48238 NaN NaN 18 > contour: -1.76196 0.36471 NaN NaN 19 > contour: -1.80097 0.25631 NaN NaN 20 > contour: -1.82287 0.16305 NaN NaN 21 > contour: -1.83313 0.08894 NaN NaN 22 > contour: -1.83673 0.03646 NaN NaN 23 > contour: -1.83742 0.00695 NaN NaN 24 > 36 energy points > 36 36 > ----- DISTRIBUTION OF ENERGY POINTS AMONG PROCESSORS ----- > Node Point Part Read-ins ZEnergy Weight > 0 1 N 4 0.00000 0.00000 -0.00000 -0.00000 > 1 1 N 4 0.00000 0.00000 -0.00000 -0.00000 > 2 1 N 4 0.00000 0.00000 -0.00000 -0.00000 > 3 1 N 4 0.00000 0.00000 -0.00000 -0.00000 > 0 2 N 4 0.00000 0.00000 -0.00000 -0.00000 > 1 2 N 4 0.00000 0.00000 -0.00000 -0.00000 > 2 2 N 4 0.00000 0.00000 0.00000 0.00000 > 3 2 N 4 0.00000 0.00000 0.00000 0.00000 > 0 3 N 4 0.00000 0.00000 0.00000 0.00000 > 1 3 N 4 0.00000 0.00000 0.00000 0.00000 > 2 3 N 4 0.00000 0.00000 0.00000 0.00000 > 3 3 N 4 0.00000 0.00000 0.00000 0.00000 > 0 4 N 4 -0.00003 0.00695 NaN NaN > 1 4 N 4 -0.00072 0.03646 NaN NaN > 2 4 N 4 -0.00432 0.08894 NaN NaN > 3 4 N 4 -0.01458 0.16305 NaN NaN > 0 5 N 4 -0.03648 0.25631 NaN NaN > 1 5 N 4 -0.07549 0.36471 NaN NaN > 2 5 N 4 -0.13682 0.48238 NaN NaN > 3 5 N 4 -0.22443 0.60167 NaN NaN > 0 6 N 4 -0.34004 0.71357 NaN NaN > 1 6 N 4 -0.48241 0.80851 NaN NaN > 2 6 N 4 -0.64704 0.87763 NaN NaN > 3 6 N 4 -0.82644 0.91408 NaN NaN > 0 7 N 4 -1.01101 0.91408 NaN NaN > 1 7 N 4 -1.19041 0.87763 NaN NaN > 2 7 N 4 -1.35504 0.80851 NaN NaN > 3 7 N 4 -1.49741 0.71357 NaN NaN > 0 8 N 4 -1.61302 0.60167 NaN NaN > 1 8 N 4 -1.70063 0.48238 NaN NaN > 2 8 N 4 -1.76196 0.36471 NaN NaN > 3 8 N 4 -1.80097 0.25631 NaN NaN > 0 9 N 4 -1.82287 0.16305 NaN NaN > 1 9 N 4 -1.83313 0.08894 NaN NaN > 2 9 N 4 -1.83673 0.03646 NaN NaN > 3 9 N 4 -1.83742 0.00695 NaN NaN > Total no. points: 36 > Total no. points to read: 36 36 > ---------------------------------------------------------- > Begin LEFT > unit cell: > 37.7945 0.0000 0.0000 > 0.0000 30.2290 0.0000 > 0.0000 0.0000 20.9983 > Size: 291600 > Left.GF already exist, will be overwritten! > Efermi: 0.0000000000000000 > GF: Spin number -> 1 > Got LEFT Electrode GF > Done > Begin RIGHT > unit cell: > 37.7945 0.0000 0.0000 > 0.0000 30.2290 0.0000 > 0.0000 0.0000 20.9983 > Size: 291600 > Right.GF already exist, will be overwritten! > Efermi: -0.0000000000000000 > GF: Spin number -> 1 > Got RIGHT Electrode GF > Done > L-ELEC: lastoL: 0 9 18 27 36 > 45 54 63 72 81 90 > 99 108 117 126 135 144 153 > 162 171 180 189 198 207 > 216 225 234 243 252 261 270 > 279 288 297 306 315 324 > 333 342 351 360 369 378 387 > 396 405 414 423 432 441 > 450 459 468 477 486 495 504 > 513 522 531 540 > R-ELEC: lastoR: 0 9 18 27 36 > 45 54 63 72 81 90 > 99 108 117 126 135 144 153 > 162 171 180 189 198 207 > 216 225 234 243 252 261 270 > 279 288 297 306 315 324 > 333 342 351 360 369 378 387 > 396 405 414 423 432 441 > 450 459 468 477 486 495 504 > 513 522 531 540 > TRANSIESTA: Initializing lists > From SIESTA: Efermi= -3.889 > qc0 : 0.000 > qcn0 : 725.892 > nou,NGL,NGR: 1890 540 540 > TranSiesta: Qsol,Qtot: NaN 1260.000 1.000 > > > > and I have faced to the following error in the terminal. > > mpirun noticed that process rank 0 with PID 5436 on node salami-desktop > exited on signal 11 (Segmentation fault). > -------------------------------------------------------------------------- > > real 59m41.908s > user 219m22.759s > sys 0m27.482s > > > > I don' know what's the matter, and any comments and advice will be > appreciated. > Best, > > Nadia Salami > > -- Kind regards Nick
