CCL: CALCFC with ONIOM
- From: "sitayya nandamuri"
<sitayya[#]gmail.com>
- Subject: CCL: CALCFC with ONIOM
- Date: Tue, 2 Feb 2010 15:18:45 -0500
Sent to CCL by: "sitayya nandamuri" [sitayya- -gmail.com]
Is there a success for anyone of you folks when using CALCFC option iwht ONIOM
computations.
Whenever i used CALCFC with ONIOM, the job dies in the middle with THE FOLLOWING
ERROR.
I never understood whats going on
------------------------------------------------------------------------------
Leave Link 703 at Sat Jan 30 22:43:00 2010, MaxMem= 1879048192 cpu: 450.8
(Enter /usr/local/g09/g09/l716.exe)
Dipole = 1.19280808D+01 5.19743678D-01 7.11141105D+00
Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
***** Axes restored to original set *****
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)= -585 Len= 89676 IPos= 0
Q=*****************
dumping /fiocom/, unit = 1 NFiles = 93 SizExt = 524288 WInBlk = 2048
defal = T LstWrd = 4050065408 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
0 0
Base 41597339 41605120 68952064 41461760 40364032 78456832
55162880 68833280
End 41598976 41609216 76949504 41480192 40366080 88471552
66390016 68872192
End1 41598976 41609216 76949504 41480192 40366080 88471552
66390016 68872192
Wr Pntr 41597339 41605120 68952064 41461760 40364032 78456832
55162880 68833280
Rd Pntr 41597339 41605120 68952064 41461760 40364032 78456832
55162880 68833280
Length 1637 4096 7997440 18432 2048 10014720
11227136 38912
Number 0 0 0 0 0 0
0 0
Base 40472576 77090816 41613312 41482240 44062720 41070592
41592832 40409088
End 40476672 78387200 41615360 41492480 53850112 41457664
41596961 40413184
End1 40476672 78387200 41615360 41492480 53850112 41457664
41596961 40413184
Wr Pntr 40472576 77090816 41613312 41482240 44062720 41070592
41592832 40409088
Rd Pntr 40472576 77090816 41613312 41482240 44062720 41070592
41592832 40409088
Length 4096 1296384 2048 10240 9787392 387072
4129 4096
Number 0 501 502 503 507 508
511 514
Base 101496832 53248 40355840 198656 262144 90112
7942144 67526656
End 4050065408 54248 40360240 252891 340491 90142
8271412 67546159
End1 4050065408 55296 40361984 253952 342016 92160
8271872 67547136
Wr Pntr 101496832 53248 40355840 198656 262144 90112
7942144 67526656
Rd Pntr 101496832 53299 40355840 198656 340491 90112
7942957 67526656
Length 3948568576 1000 4400 54235 78347 30
329268 19503
Number 515 516 517 518 520 521
522 523
Base 67446784 40413184 67645440 67586048 41609216 40351744
41611264 41457664
End 67524796 40471693 68832562 67644557 41609226 40351779
41611658 41460434
End1 67526656 40472576 68833280 67645440 41611264 40353792
41613312 41461760
Wr Pntr 67446784 40413184 67645440 67586048 41609216 40351744
41611264 41457664
Rd Pntr 67446784 40413184 67645440 67586048 41609216 40351744
41611264 41457664
Length 78012 58509 1187122 58509 10 35
394 2770
Number 524 526 528 530 532 534
536 538
Base 68872192 76990464 68911104 76969984 76949504 77029376
77049856 77070336
End 68911001 77029273 68930607 76989487 76969007 77048879
77069359 77089839
End1 68911104 77029376 68931584 76990464 76969984 77049856
77070336 77090816
Wr Pntr 68872192 76990464 68911104 76969984 76949504 77029376
77049856 77070336
Rd Pntr 68872192 76990464 68911104 76969984 76949504 77029376
77049856 77070336
Length 38809 38809 19503 19503 19503 19503
19503 19503
Number 545 547 548 551 552 559
562 563
Base 41480192 78454784 41492480 38942720 47104 86016
38862848 40476672
End 41480220 78455178 41531289 38942758 47168 86018
38935182 40476869
End1 41482240 78456832 41531392 38944768 49152 88064
38936576 40478720
Wr Pntr 41480192 78454784 41492480 38942720 47104 86016
38862848 40476672
Rd Pntr 41480192 78454784 41492480 38942758 47168 86016
38862848 40476672
Length 28 394 38809 38 64 2
72334 197
Number 565 569 571 575 577 579
580 581
Base 40370176 78450688 78430208 1656832 88064 38936576
40361984 40366080
End 40370255 78450690 78449711 7941252 88116 38942602
40362394 40366341
End1 40372224 78452736 78450688 7942144 90112 38942720
40364032 40368128
Wr Pntr 40370176 78450688 78430208 1656832 88064 38936576
40361984 40366080
Rd Pntr 40370176 78450688 78430208 1656832 88064 38936576
40361984 40366080
Length 79 2 19503 6284420 52 6026
410 261
Number 582 583 584 585 588 590
598 603
Base 40368128 40478720 40372224 41596961 41533440 40484864
92160 68931584
End 40368719 40484747 40408380 41597339 41591949 41069954
92162 68951088
End1 40370176 40484864 40409088 41597339 41592832 41070592
94208 68952064
Wr Pntr 40368128 40478720 40408380 41596961 41533440 40484864
92160 68931584
Rd Pntr 40368128 40478720 40408380 41597339 41533440 40484864
92160 68931584
Length 591 6027 36156 378 58509 585090
2 19504
Number 605 606 607 619 634 665
670 674
Base 41598976 78428160 78452736 66390016 78387200 253952
40353792 342016
End 41605003 78428554 78452933 67257813 78428143 261246
40355516 396282
End1 41605120 78430208 78454784 67258368 78428160 262144
40355840 397312
Wr Pntr 41598976 78428160 78452736 66390016 78387200 253952
40353792 342016
Rd Pntr 41598976 78428160 78452736 67257813 78387200 258006
40355516 342016
Length 6027 394 197 867797 40943 7294
1724 54266
Number 679 680 685 687 691 694
695 698
Base 88471552 41615360 67547136 397312 39092224 41531392
67258368 38944768
End 101496646 44061271 67585945 1546170 40350898 41531786
67445202 38980924
End1 101496832 44062720 67586048 1546240 40351744 41533440
67446784 38981632
Wr Pntr 88471552 41615360 67547136 397312 39092224 41531392
67258368 38944768
Rd Pntr 88471552 41615360 67547136 397312 39092224 41531392
67258368 38980924
Length 13025094 2445911 38809 1148858 1258674 394
186834 36156
Number 700 701 742 989 991 992
993 994
Base 38981632 8271872 53850112 55296 77824 75776
51200 40960
End 39090184 38861549 55162337 75296 84386 75785
51400 40990
End1 39092224 38862848 55162880 75776 86016 77824
53248 43008
Wr Pntr 38981632 8271872 53850112 55296 77824 75776
51200 40960
Rd Pntr 38981632 8271872 53850112 55296 84386 75785
51400 40990
Length 108552 30589677 1312225 20000 6562 9
200 30
Number 995 996 997 998 999
Base 49152 45056 1546240 43008 94208
End 49172 45256 1654792 43208 196712
End1 51200 47104 1656832 45056 198656
Wr Pntr 49152 45056 1546240 43008 94208
Rd Pntr 49172 45256 1648763 43208 96712
Length 20 200 108552 200 102504
dumping /fiocom/, unit = 2 NFiles = 64 SizExt = 0 WInBlk = 2048
defal = F LstWrd = 88082432 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
0 0
Base 2984464 22215543 8001219 25955300 4157321 4284505
2584965 9421305
End 2987718 22219045 8007245 25961326 4175953 4284506
2600639 22213819
End1 2987718 22219045 8007245 25961326 4175953 4284506
2600639 22213819
Wr Pntr 2984464 22215543 8001219 25955300 4157321 4284505
2584965 9421305
Rd Pntr 2984464 22215543 8001219 25955300 4157321 4284505
2584965 9421305
Length 3254 3502 6026 6026 18632 1
15674 12792514
Number 0 0 501 502 503 508
511 520
Base 63530011 88081040 2987718 2600639 32300012 2486871
2604757 2961519
End 75055946 88082432 2988718 2604757 32354247 2486901
2934025 2961529
End1 75055946 88082432 2988718 2604757 32354247 2486901
2934025 2961529
Wr Pntr 63530011 88081040 2987718 2600639 32300012 2486871
2604757 2961519
Rd Pntr 63530011 88081040 2987718 2600639 32300012 2486871
2604757 2961519
Length 11525935 1392 1000 4118 54235 30
329268 10
Number 521 522 524 526 528 530
532 534
Base 2961631 2983873 4099009 9283044 4137818 2565462
2967710 2975711
End 2961666 2984267 4137818 9321853 4157321 2584965
2975711 2983712
End1 2961666 2984267 4137818 9321853 4157321 2584965
2975711 2983712
Wr Pntr 2961631 2983873 4099009 9283044 4137818 2565462
2967710 2975711
Rd Pntr 2961631 2983873 4099009 9283044 4137818 2565462
2967710 2975711
Length 35 394 38809 38809 19503 19503
8001 8001
Number 536 538 551 552 562 563
565 571
Base 9382299 9401802 2961593 2961529 2487101 2984267
2983712 9362796
End 9401802 9421305 2961631 2961593 2559435 2984464
2983721 9382299
End1 9401802 9421305 2961631 2961593 2559435 2984464
2983721 9382299
Wr Pntr 9382299 9401802 2961593 2961529 2487101 2984267
2983712 9362796
Rd Pntr 9382299 9401802 2961593 2961529 2487101 2984267
2983712 9362796
Length 19503 19503 38 64 72334 197
9 19503
Number 575 577 579 580 581 582
583 584
Base 25961326 2983821 2961666 2967692 2983721 2983794
2559435 2988718
End 32245746 2983873 2967692 2967710 2983794 2983821
2565462 3024874
End1 32245746 2983873 2967692 2967710 2983794 2983821
2565462 3024874
Wr Pntr 25961326 2983821 2961666 2967692 2983721 2983794
2559435 2988718
Rd Pntr 25961326 2983821 2961666 2967692 2983721 2983794
2559435 2988718
Length 6284420 52 6026 18 73 27
6027 36156
Number 603 605 619 634 665 670
674 675
Base 4079505 4284506 3024874 9321853 2934025 22213819
32245746 8007245
End 4099009 4284507 3892671 9362796 2941319 22215543
32300012 9283044
End1 4099009 4284507 3892671 9362796 2941319 22215543
32300012 9283044
Wr Pntr 4079505 4284506 3024874 9321853 2934025 22213819
32245746 8007245
Rd Pntr 4079505 4284506 3024874 9321853 2934025 22213819
32245746 8007245
Length 19504 1 867797 40943 7294 1724
54266 1275799
Number 676 677 678 679 680 687
695 698
Base 23515964 22219045 5433365 75055946 40960 4284507
3892671 32354247
End 25955300 23515964 8001219 88081040 2486871 5433365
4079505 32390403
End1 25955300 23515964 8001219 88081040 2486871 5433365
4079505 32390403
Wr Pntr 23515964 22219045 5433365 75055946 40960 4284507
3892671 32354247
Rd Pntr 23515964 22219045 5433365 75055946 40960 4284507
3892671 32354247
Length 2439336 1296919 2567854 13025094 2445911 1148858
186834 36156
Number 701 713 714 715 989 993
997 998
Base 32390403 62980080 62998164 63200665 2941319 2961319
4175953 2486901
End 62980080 62998164 63200665 63530011 2961319 2961519
4284505 2487101
End1 62980080 62998164 63200665 63530011 2961319 2961519
4284505 2487101
Wr Pntr 32390403 62980080 62998164 63200665 2941319 2961319
4175953 2486901
Rd Pntr 32390403 62980080 62998164 63200665 2941319 2961319
4175953 2486901
Length 30589677 18084 202501 329346 20000 200
108552 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 2048
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40960
End 65536
End1 65536
Wr Pntr 40960
Rd Pntr 40960
Length 24576
Error termination in NtrErr:
NtrErr Called from FileIO.
-----------------------------------------------------------------------------------
I can quit using CALCFC option but without it the job is dying with link999
error which is because of shortage of cycles.
Any help would be greatly appreciated.
thanks in advance