timer: Number of nodes = 52 timer: Busiest calculating node was node = 19 timer: Times refer to node = 19 timer: Total elapsed wall-clock time (sec) = 24362.018 timer: CPU times (sec): Calc: Sum, Avge, myNode, Avg/Max = 1261113.836 24252.189 24261.131 1.000 Comm: Sum, Avge, myNode, Avg/Max = 0.000 0.000 0.000 NaN Tot: Sum, Avge, myNode, Avg/Max = 1261113.836 24252.189 24261.131 1.000 Program times printed if > 0.000E+00 of total Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg /Tot.com /Tot.tot/Nod.max siesta 1 0.000 0.0000 24261.131 1.0000 1.000 Setup 1 0.000 0.0000 0.398 0.0000 0.989 bands 1 0.000 0.0000 0.000 0.0000 0.561 KSV_init 1 0.000 0.0000 0.000 0.0000 0.778 IterGeom 210 0.000 0.0000 24256.440 0.9998 1.000 geom_init 210 0.000 0.0000 7953.011 0.3278 0.998 state_init 210 0.000 0.0000 89.207 0.0037 0.881 hsparse 210 0.000 0.0000 0.358 0.0000 0.538 overlap 210 0.000 0.0000 0.182 0.0000 0.398 Setup_H0 210 0.000 0.0000 7511.415 0.3096 1.000 naefs 420 0.000 0.0000 0.084 0.0000 0.824 MolMec 420 0.000 0.0000 0.000 0.0000 0.220 kinefsm 420 0.000 0.0000 0.306 0.0000 0.377 nlefsm 420 0.000 0.0000 39.279 0.0016 0.347 DHSCF_Init 210 0.000 0.0000 7444.786 0.3069 1.000 DHSCF1 210 0.000 0.0000 497.933 0.0205 0.992 INITMESH 630 0.000 0.0000 2628.211 0.1083 0.546 DHSCF2 210 0.000 0.0000 6946.848 0.2863 1.000 REMESH 210 0.000 0.0000 2628.299 0.1083 0.999 SPLOAD 420 0.000 0.0000 2628.062 0.1083 0.546 REORD 2940 0.000 0.0000 1.087 0.0000 0.882 PHION 210 0.000 0.0000 2613.547 0.1077 0.893 COMM_BSC 36008 0.000 0.0000 1108.607 0.0457 0.678 POISON 2382 0.000 0.0000 188.674 0.0078 0.975 fft 4764 0.000 0.0000 183.316 0.0076 0.977 setup_H 1961 0.000 0.0000 3269.339 0.1348 1.000 DHSCF 2172 0.000 0.0000 4473.938 0.1844 0.975 DHSCF3 2172 0.000 0.0000 3621.087 0.1493 1.000 rhoofd 2172 0.000 0.0000 1148.266 0.0473 0.874 XC 2172 0.000 0.0000 817.073 0.0337 0.978 GXC-CellXC 2172 0.000 0.0000 677.516 0.0279 0.992 gridxc@cellXC 2172 0.000 0.0000 677.499 0.0279 0.992 vmat 2171 0.000 0.0000 1058.216 0.0436 0.990 IterSCF 1751 0.000 0.0000 14842.548 0.6118 1.000 compute_dm 1751 0.000 0.0000 11794.701 0.4862 0.990 diagon 1751 0.000 0.0000 11699.303 0.4822 0.998 cdiag 546312 0.000 0.0000 6155.369 0.2537 0.991 cdiag1 546312 0.000 0.0000 316.980 0.0131 0.987 cdiag2 546312 0.000 0.0000 1124.653 0.0464 0.990 cdiag3 546312 0.000 0.0000 4567.343 0.1883 0.992 cdiag4 273156 0.000 0.0000 117.560 0.0048 0.980 MIXER 1541 0.000 0.0000 1.252 0.0001 0.898 PostSCF 210 0.000 0.0000 1458.945 0.0601 0.999 DHSCF4 210 0.000 0.0000 852.845 0.0352 0.882 dfscf 210 0.000 0.0000 266.777 0.0110 0.711 overfsm 210 0.000 0.0000 0.120 0.0000 0.377 writeHSX 210 0.000 0.0000 20.919 0.0009 0.921 state_analysis 210 0.000 0.0000 0.230 0.0000 0.286 siesta_move 210 0.000 0.0000 0.007 0.0000 0.041 Analysis 1 0.000 0.0000 4.277 0.0002 0.983 MPI total 0 0.000 1.0000 0.000 0.0000 Definitions: Program: Name of a time-profiled routine (or code section) Calls: Number of profiled calls to a program Prg.com: CPU time in communications in one program in one node Tot.com: CPU time in communications in all progs. in one node Prg.tot: total CPU time in one program in one node Tot.tot: total CPU time in all programs in one node Nod.avg: average calculation time in one program across nodes Nod.max: maximum calculation time in one program across nodes Calculation time: CPU time excluding communications