timer: Number of nodes = 20 timer: Busiest calculating node was node = 18 timer: Times refer to node = 18 timer: Total elapsed wall-clock time (sec) = 4921.130 timer: CPU times (sec): Calc: Sum, Avge, myNode, Avg/Max = 98310.798 4915.540 4921.325 0.999 No communications time available. Compile with -DMPI_TIMING Tot: Sum, Avge, myNode, Avg/Max = 98310.798 4915.540 4921.325 0.999 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 4921.325 1.0000 0.999 Setup 1 0.000 0.0000 0.511 0.0001 0.984 bands 1 0.000 0.0000 0.000 0.0000 0.858 KSV_init 1 0.000 0.0000 0.000 0.0000 0.917 IterGeom 10 0.000 0.0000 4920.527 0.9998 0.999 state_init 10 0.000 0.0000 1.272 0.0003 0.989 hsparse 10 0.000 0.0000 0.081 0.0000 0.576 overlap 10 0.000 0.0000 0.279 0.0001 0.658 Setup_H0 10 0.000 0.0000 161.354 0.0328 1.000 naefs 20 0.000 0.0000 0.011 0.0000 0.886 MolMec 20 0.000 0.0000 0.000 0.0000 0.098 kinefsm 20 0.000 0.0000 0.278 0.0001 0.606 nlefsm 20 0.000 0.0000 48.182 0.0098 0.745 DHSCF_Init 90 0.000 0.0000 1163.358 0.2364 0.944 DHSCF1 90 0.000 0.0000 82.443 0.0168 0.994 INITMESH 270 0.000 0.0000 369.066 0.0750 0.554 DHSCF2 90 0.000 0.0000 1080.910 0.2196 0.940 REMESH 90 0.000 0.0000 469.449 0.0954 0.865 SPLOAD 180 0.000 0.0000 369.038 0.0750 0.554 REORD 1140 0.000 0.0000 0.206 0.0000 0.941 PHION 90 0.000 0.0000 426.782 0.0867 0.873 COMM_BSC 7602 0.000 0.0000 105.291 0.0214 0.536 POISON 552 0.000 0.0000 14.244 0.0029 0.987 fft 1104 0.000 0.0000 13.151 0.0027 0.969 IterSCF 372 0.000 0.0000 2858.456 0.5808 0.998 setup_H 382 0.000 0.0000 2051.209 0.4168 1.000 DHSCF 462 0.000 0.0000 2821.010 0.5732 0.961 DHSCF3 462 0.000 0.0000 2266.686 0.4606 1.000 rhoofd 462 0.000 0.0000 1029.321 0.2092 0.914 XC 462 0.000 0.0000 113.504 0.0231 0.998 GXC-CellXC 462 0.000 0.0000 109.178 0.0222 0.991 cellXC 462 0.000 0.0000 108.908 0.0221 0.990 vmat 392 0.000 0.0000 976.532 0.1984 0.999 writeHSX 392 0.000 0.0000 33.003 0.0067 0.993 compute_dm 372 0.000 0.0000 730.565 0.1484 0.996 diagon 372 0.000 0.0000 629.148 0.1278 1.000 cdiag 14880 0.000 0.0000 91.288 0.0185 0.986 cdiag1 14880 0.000 0.0000 4.822 0.0010 0.986 cdiag2 14880 0.000 0.0000 17.911 0.0036 0.981 cdiag3 14880 0.000 0.0000 65.579 0.0133 0.986 cdiag4 7440 0.000 0.0000 1.677 0.0003 0.977 MIXER 362 0.000 0.0000 3.093 0.0006 0.858 PostSCF 10 0.000 0.0000 1898.042 0.3857 1.000 DHSCF4 80 0.000 0.0000 554.322 0.1126 0.838 dfscf 80 0.000 0.0000 499.182 0.1014 0.823 overfsm 10 0.000 0.0000 0.035 0.0000 0.636 state_analysis 10 0.000 0.0000 1.382 0.0003 0.951 siesta_move 10 0.000 0.0000 0.005 0.0000 0.876 Analysis 1 0.000 0.0000 0.284 0.0001 0.970 No communications time available. Compile with -DMPI_TIMING 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