linux 给opt扩大内存,linux服务前环境下用G09做opt和freq计算报错，好像是内存问题，求各位帮助。 - 量子化学 - 小木虫 - 学术科研互动社区...

我的输出文件如下：Anisotropic Spin Dipole Couplings in Principal Axis System---------------------------------------------------------------------------------Atoma.u. MegaHertz Gauss10(-4) cm...

暄饶

235人浏览 · 2021-05-03 05:29:49

暄饶 · 2021-05-03 05:29:49 发布

我的输出文件如下：

Anisotropic Spin Dipole Couplings in Principal Axis System

---------------------------------------------------------------------------------

Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes

Baa -0.1162 -13.530 -4.828 -4.513 0.9408 0.3297 0.0792

1 Pt(195 Bbb 0.0187 2.178 0.777 0.727 -0.2412 0.4866 0.8397

Bcc 0.0975 11.352 4.051 3.787 -0.2383 0.8090 -0.5373

Baa -1.0037 72.628 25.915 24.226 0.3848 0.9199 -0.0756

2 O(17) Bbb -0.9604 69.496 24.798 23.181 0.8876 -0.3463 0.3039

Bcc 1.9641 -142.124 -50.713 -47.407 -0.2534 0.1840 0.9497

Baa -0.0592 -31.591 -11.273 -10.538 0.7034 -0.6873 0.1815

3 H(1) Bbb -0.0297 -15.839 -5.652 -5.283 -0.2922 -0.0468 0.9552

Bcc 0.0889 47.430 16.924 15.821 0.6480 0.7249 0.2337

Baa -1.7089 123.652 44.122 41.246 0.9631 0.2488 -0.1028

4 O(17) Bbb -1.5849 114.679 40.920 38.253 -0.2587 0.7501 -0.6087

Bcc 3.2937 -238.331 -85.042 -79.499 -0.0744 0.6128 0.7867

Baa -0.1233 -65.811 -23.483 -21.952 -0.5922 0.6066 -0.5304

5 H(1) Bbb -0.0430 -22.927 -8.181 -7.648 -0.0772 0.6125 0.7867

Bcc 0.1663 88.738 31.664 29.600 0.8021 0.5068 -0.3159

Baa -2.3168 167.644 59.820 55.920 -0.1674 0.5144 0.8410

6 O(17) Bbb 1.0871 -78.661 -28.068 -26.239 0.8981 0.4315 -0.0852

Bcc 1.2297 -88.983 -31.751 -29.681 -0.4067 0.7410 -0.5342

Baa -0.1157 -61.727 -22.026 -20.590 -0.5707 0.6461 -0.5069

7 H(1) Bbb 0.0237 12.662 4.518 4.223 -0.1446 0.5286 0.8365

Bcc 0.0920 49.065 17.508 16.366 0.8083 0.5507 -0.2082

Baa -1.2750 92.255 32.919 30.773 -0.4126 0.7451 -0.5240

8 O(17) Bbb -1.1334 82.010 29.263 27.356 0.9098 0.3094 -0.2766

Bcc 2.4083 -174.265 -62.182 -58.129 0.0440 0.5909 0.8056

Baa -0.0767 -40.909 -14.597 -13.646 0.7786 0.4805 -0.4036

9 H(1) Bbb -0.0410 -21.876 -7.806 -7.297 0.0477 0.5960 0.8016

Bcc 0.1177 62.784 22.403 20.943 -0.6257 0.6433 -0.4411

Baa -1.8009 -94.253 -33.632 -31.439 0.7899 0.6011 0.1211

10 Cl(35) Bbb -1.7999 -94.202 -33.614 -31.422 -0.5853 0.7980 -0.1437

Bcc 3.6008 188.455 67.245 62.862 -0.1830 0.0426 0.9822

Baa -0.0342 -18.268 -6.518 -6.094 0.8907 0.4379 0.1224

11 H(1) Bbb -0.0038 -2.011 -0.717 -0.671 -0.2164 0.1716 0.9611

Bcc 0.0380 20.279 7.236 6.764 -0.3998 0.8825 -0.2476

---------------------------------------------------------------------------------

Operation on file out of range.

FileIO: IOper= 2 IFilNo(1)= -606 Len= 218 IPos= 0 Q= 47379105079312

dumping /fiocom/, unit = 1 NFiles = 74 SizExt = 524288 WInBlk = 512

defal = T LstWrd = 6505472 FType=2 FMxFil=10000

Number 0 0 0 0 0 0 0 0

Base 792064 629248 72192 206336 507904 640000 265728 798208

End 794624 639488 76800 206848 550912 666624 317440 999936

End1 794624 639488 76800 206848 550912 666624 317440 999936

Wr Pntr 792576 629248 72192 206336 507904 640000 217600 798208

Rd Pntr 792576 629248 72192 206336 507904 640000 217600 798208

Length 2560 10240 4608 512 43008 26624 51712 201728

Number 0 0 0 0 501 502 503 508

Base 327168 559616 211456 1728000 43520 624640 180224 213504

End 375296 624640 212480 6505472 44520 628799 180346 213534

End1 375296 624640 212480 6505472 44544 629248 180736 214016

Wr Pntr 327168 559616 211456 1728000 43520 624640 180224 213504

Rd Pntr 327168 559616 211456 1728000 43520 628799 180224 213504

Length 48128 65024 1024 4777472 1000 4159 122 30

Number 511 512 514 515 516 518 520 521

Base 190464 209408 208384 552960 550912 557568 217088 206848

End 191061 209721 209050 555624 552910 559566 217098 206883

End1 191488 209920 209408 556032 552960 559616 217600 207360

Wr Pntr 190464 209408 208384 552960 550912 557568 217088 206848

Rd Pntr 190464 209408 208384 552960 550912 557568 217088 206848

Length 597 313 666 2664 1998 1998 10 35

Number 522 523 524 526 528 530 532 534

Base 743936 639488 672256 744448 719872 483840 317440 324096

End 744372 639924 719780 791972 743743 507711 318106 324762

End1 744448 640000 719872 792064 743936 507904 318464 325120

Wr Pntr 743936 639488 672256 744448 719872 483840 317440 324096

Rd Pntr 743936 639488 672256 744448 743743 507711 317440 324096

Length 436 436 47524 47524 23871 23871 666 666

Number 536 538 540 552 559 562 571 575

Base 325120 326144 318464 180736 210432 198656 669184 181760

End 325786 326810 319760 180774 210434 204825 669850 190090

End1 326144 327168 320000 181248 210944 205312 670208 190464

Wr Pntr 325120 326144 318464 180736 210432 198656 669184 181760

Rd Pntr 325120 326144 318464 180736 210432 198656 669184 181760

Length 666 666 1296 38 2 6169 666 8330

Number 577 580 581 582 583 584 598 603

Base 212480 212992 207360 207872 210944 214016 76800 217600

End 212532 213066 207460 207980 210956 214082 76802 265343

End1 212992 213504 207872 208384 211456 214528 77312 265728

Wr Pntr 212480 212992 207360 207872 210944 214016 76800 265343

Rd Pntr 212480 212992 207360 207872 210944 214016 76800 265343

Length 52 74 100 108 12 66 2 47743

Number 605 606 619 634 670 685 695 698

Base 375296 209920 214528 794624 670208 556032 216576 205312

End 375297 209992 216165 797698 672067 557328 216945 205378

End1 375808 210432 216576 798208 672256 557568 217088 205824

Wr Pntr 375296 209920 214529 794624 670208 556032 216945 205312

Rd Pntr 375296 209920 214529 794624 672067 556032 216577 205312

Length 1 72 1637 3074 1859 1296 369 66

Number 700 701 716 717 729 730 731 742

Base 205824 191488 666624 668672 320000 181248 999936 375808

End 206096 198297 668483 668985 323924 181399 1727594 483358

End1 206336 198656 668672 669184 324096 181760 1728000 483840

Wr Pntr 205824 191488 666624 668672 320000 181248 999936 375808

Rd Pntr 205824 191488 666624 668672 320000 181248 999936 375808

Length 272 6809 1859 313 3924 151 727658 107550

Number 989 991 992 993 994 995 996 997

Base 44544 65536 65024 43008 40448 42496 41472 41984

End 64544 72098 65033 43208 40478 42516 41672 42256

End1 65024 72192 65536 43520 40960 43008 41984 42496

Wr Pntr 44544 65536 65024 43008 40448 42496 41472 41984

Rd Pntr 44544 72098 65033 43208 40478 42516 41672 42242

Length 20000 6562 9 200 30 20 200 272

Number 998 999

Base 40960 77312

End 41160 179816

End1 41472 180224

Wr Pntr 40960 77312

Rd Pntr 41160 79816

Length 200 102504

dumping /fiocom/, unit = 2 NFiles = 47 SizExt = 0 WInBlk = 512

defal = F LstWrd = 1166336 FType=2 FMxFil=10000

Number 0 0 0 0 501 502 503 508

Base 44952 40678 44443 973307 45156 46156 186255 40448

End 45156 40690 44951 1166336 46156 50315 186377 40478

End1 45156 40690 44951 1166336 46156 50315 186377 40478

Wr Pntr 44952 40678 44443 973307 45156 46156 186255 40448

Rd Pntr 44952 40678 44443 973307 45156 46156 186255 40448

Length 204 12 508 193029 1000 4159 122 30

Number 511 512 520 521 522 524 526 528

Base 52174 52771 80721 89099 89134 89570 137094 921135

End 52771 53084 80731 89134 89570 137094 184618 945006

End1 52771 53084 80731 89134 89570 137094 184618 945006

Wr Pntr 52174 52771 80721 89099 89134 89570 137094 921135

Rd Pntr 52174 52771 80721 89099 89134 89570 137094 921135

Length 597 313 10 35 436 47524 47524 23871

Number 530 532 534 536 538 552 562 575

Base 945006 968877 969543 43777 972641 80731 74552 80769

End 968877 969543 970209 44443 973307 80769 80721 89099

End1 968877 969543 970209 44443 973307 80769 80721 89099

Wr Pntr 945006 968877 969543 43777 972641 80731 74552 80769

Rd Pntr 945006 968877 969543 43777 972641 80731 74552 80769

Length 23871 666 666 666 666 38 6169 8330

Number 577 580 581 582 583 584 585 603

Base 970417 921061 970209 970309 40691 53084 53150 40690

End 970469 921135 970309 970417 40703 53150 53711 40691

End1 970469 921135 970309 970417 40703 53150 53711 40691

Wr Pntr 970417 921061 970209 970309 40691 53084 53150 40690

Rd Pntr 970417 921061 970209 970309 40691 53084 53150 40690

Length 52 74 100 108 12 66 561 1

Number 605 619 634 670 695 698 701 716

Base 44951 184618 40703 50315 53711 186377 186443 970469

End 44952 186255 43777 52174 54080 186443 193252 972328

End1 44952 186255 43777 52174 54080 186443 193252 972328

Wr Pntr 44951 184618 40703 50315 53711 186377 186443 970469

Rd Pntr 44951 184618 40703 50315 53711 186377 186443 970469

Length 1 1637 3074 1859 369 66 6809 1859

Number 717 730 731 989 993 997 998

Base 972328 193252 193403 54080 74080 74280 40478

End 972641 193403 921061 74080 74280 74552 40678

End1 972641 193403 921061 74080 74280 74552 40678

Wr Pntr 972328 193252 193403 54080 74080 74280 40478

Rd Pntr 972328 193252 193403 54080 74080 74280 40478

Length 313 151 727658 20000 200 272 200

dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512

defal = T LstWrd = 65536 FType=2 FMxFil=10000

Number 0

Base 40448

End 65536

End1 65536

Wr Pntr 40448

Rd Pntr 40448

Length 25088

Error termination in NtrErr:

NtrErr Called from FileIO.

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