565
565
timer: CPU execution times:
566
566
timer: Routine Calls Time/call Tot.time %
567
timer: siesta 1 27.188 27.188 100.00
568
timer: Setup 1 0.305 0.305 1.12
569
timer: bands 1 0.001 0.001 0.00
570
timer: writewave 1 0.000 0.000 0.00
571
timer: KSV_init 1 0.000 0.000 0.00
572
timer: IterMD 5 5.375 26.877 98.86
573
timer: hsparse 6 0.003 0.021 0.08
574
timer: overfsm 10 0.050 0.498 1.83
575
timer: IterSCF 42 0.628 26.356 96.94
576
timer: kinefsm 10 0.046 0.465 1.71
577
timer: nlefsm 10 0.133 1.334 4.91
578
timer: DHSCF 42 0.581 24.395 89.73
579
timer: DHSCF1 1 0.171 0.171 0.63
580
timer: DHSCF2 5 0.552 2.759 10.15
581
timer: REORD 472 0.001 0.410 1.51
582
timer: POISON 47 0.064 3.022 11.11
583
timer: DHSCF3 42 0.444 18.646 68.58
584
timer: rhoofd 42 0.086 3.631 13.36
585
timer: cellXC 42 0.108 4.551 16.74
586
timer: vmat 42 0.142 5.944 21.86
587
timer: diagon 37 0.001 0.052 0.19
588
timer: rdiag 74 0.001 0.046 0.17
589
timer: rdiag1 74 0.000 0.001 0.00
590
timer: rdiag2 74 0.000 0.008 0.03
591
timer: rdiag3 74 0.000 0.030 0.11
592
timer: rdiag4 74 0.000 0.005 0.02
567
timer: siesta 1 85.832 85.832 100.00
568
timer: Setup 1 0.387 0.387 0.45
569
timer: bands 1 0.000 0.000 0.00
570
timer: writewave 1 0.001 0.001 0.00
571
timer: KSV_init 1 0.001 0.001 0.00
572
timer: IterMD 5 17.087 85.436 99.54
573
timer: hsparse 6 0.017 0.104 0.12
574
timer: overfsm 10 0.129 1.295 1.51
575
timer: IterSCF 42 2.001 84.045 97.92
576
timer: kinefsm 10 0.099 0.993 1.16
577
timer: nlefsm 10 0.254 2.538 2.96
578
timer: DHSCF 42 1.909 80.165 93.40
579
timer: DHSCF1 1 0.369 0.369 0.43
580
timer: DHSCF2 5 1.505 7.525 8.77
581
timer: REORD 472 0.003 1.363 1.59
582
timer: POISON 47 0.095 4.467 5.20
583
timer: DHSCF3 42 1.438 60.376 70.34
584
timer: rhoofd 42 0.667 28.000 32.62
585
timer: cellXC 42 0.152 6.398 7.45
586
timer: vmat 42 0.392 16.448 19.16
587
timer: diagon 37 0.005 0.185 0.22
588
timer: rdiag 74 0.002 0.136 0.16
589
timer: rdiag1 74 0.000 0.006 0.01
590
timer: rdiag2 74 0.000 0.007 0.01
591
timer: rdiag3 74 0.001 0.103 0.12
592
timer: rdiag4 74 0.000 0.016 0.02
593
593
timer: MolMec 10 0.000 0.000 0.00
594
timer: DHSCF4 5 0.530 2.649 9.74
595
timer: dfscf 5 0.489 2.444 8.99
594
timer: DHSCF4 5 2.291 11.456 13.35
595
timer: dfscf 5 2.195 10.973 12.78
596
596
timer: optical 1 0.000 0.000 0.00
599
599
elaps: ELAPSED times:
600
600
elaps: Routine Calls Time/call Tot.time %
601
elaps: siesta 1 27.190 27.190 100.00
602
elaps: Setup 1 0.305 0.305 1.12
601
elaps: siesta 1 86.943 86.943 100.00
602
elaps: Setup 1 1.135 1.135 1.31
603
603
elaps: bands 1 0.000 0.000 0.00
604
elaps: writewave 1 0.000 0.000 0.00
604
elaps: writewave 1 0.001 0.001 0.00
605
605
elaps: KSV_init 1 0.000 0.000 0.00
606
elaps: IterMD 5 5.376 26.881 98.86
607
elaps: hsparse 6 0.003 0.020 0.07
608
elaps: overfsm 10 0.050 0.499 1.83
609
elaps: IterSCF 42 0.628 26.361 96.95
610
elaps: kinefsm 10 0.047 0.465 1.71
611
elaps: nlefsm 10 0.133 1.332 4.90
612
elaps: DHSCF 42 0.581 24.400 89.74
613
elaps: DHSCF1 1 0.172 0.172 0.63
614
elaps: DHSCF2 5 0.552 2.759 10.15
615
elaps: REORD 472 0.001 0.418 1.54
616
elaps: POISON 47 0.064 3.021 11.11
617
elaps: DHSCF3 42 0.444 18.650 68.59
618
elaps: rhoofd 42 0.087 3.635 13.37
619
elaps: cellXC 42 0.108 4.551 16.74
620
elaps: vmat 42 0.142 5.946 21.87
621
elaps: diagon 37 0.002 0.056 0.21
622
elaps: rdiag 74 0.001 0.046 0.17
623
elaps: rdiag1 74 0.000 0.002 0.01
624
elaps: rdiag2 74 0.000 0.005 0.02
625
elaps: rdiag3 74 0.000 0.032 0.12
626
elaps: rdiag4 74 0.000 0.004 0.01
606
elaps: IterMD 5 17.160 85.799 98.68
607
elaps: hsparse 6 0.017 0.104 0.12
608
elaps: overfsm 10 0.130 1.296 1.49
609
elaps: IterSCF 42 2.007 84.310 96.97
610
elaps: kinefsm 10 0.099 0.994 1.14
611
elaps: nlefsm 10 0.254 2.537 2.92
612
elaps: DHSCF 42 1.910 80.211 92.26
613
elaps: DHSCF1 1 0.395 0.395 0.45
614
elaps: DHSCF2 5 1.507 7.533 8.66
615
elaps: REORD 472 0.003 1.359 1.56
616
elaps: POISON 47 0.095 4.473 5.14
617
elaps: DHSCF3 42 1.438 60.384 69.45
618
elaps: rhoofd 42 0.667 27.998 32.20
619
elaps: cellXC 42 0.152 6.400 7.36
620
elaps: vmat 42 0.392 16.453 18.92
621
elaps: diagon 37 0.008 0.298 0.34
622
elaps: rdiag 74 0.003 0.247 0.28
623
elaps: rdiag1 74 0.001 0.045 0.05
624
elaps: rdiag2 74 0.000 0.029 0.03
625
elaps: rdiag3 74 0.002 0.150 0.17
626
elaps: rdiag4 74 0.000 0.018 0.02
627
627
elaps: MolMec 10 0.000 0.000 0.00
628
elaps: DHSCF4 5 0.530 2.649 9.74
629
elaps: dfscf 5 0.489 2.445 8.99
628
elaps: DHSCF4 5 2.291 11.455 13.18
629
elaps: dfscf 5 2.194 10.972 12.62
630
630
elaps: optical 1 0.000 0.000 0.00
632
>> End of run: 25-JAN-2007 18:12:10
632
>> End of run: 22-JAN-2007 15:14:21