By @Nikulin
При запуске инпут-файла на сервере orca выдаёт ошибку:
WARNING: your system is open-shell and RHF/RKS was chosen
===> : WILL SWITCH to UHF/UKS
WARNING: Parallel analytical Hessian not implemented for conventional or semi d$
Please choose runmode 'DIRECT' or 'NUMFREQ' or serial processing inste$
===> : Skipping actual calculation
Не мог бы кто-нибудь объяснить, в чём проблема?
Inp:
%pal nprocs 8
end
! HF-3c
! MINIX
! CPCM(Pyridine)
! TightOpt Freq
- xyz 0 3
Rh -9.150208418 2.189519181 -8.670982312
C -9.048542120 5.829220240 -8.886021660
C -9.242915030 2.506984737 -5.355615274
C -9.192301376 -1.027456463 -8.678861051
C -8.997928465 2.294779041 -12.209267438
N -9.202229736 1.002613986 -7.296558152
N -9.141724105 3.888463271 -7.383748248
N -9.038613760 3.799149792 -10.268324560
N -9.099119390 0.913300506 -10.181134465
C -8.994234800 3.559279070 -11.619916933
C -9.017206610 5.163441326 -10.111609074
C -9.106179662 5.240509179 -7.622532372
C -9.194398894 3.732659846 -6.020201380
C -9.046444600 1.069103931 -11.544681331
C -9.134663832 -0.438745400 -9.942350340
C -9.223636885 -0.361677548 -7.453273638
C -9.246608696 1.242484708 -5.944965779
C -8.943209971 4.811766138 -12.338847616
C -8.957430050 5.804779416 -11.405170409
C -9.137410454 5.960677217 -6.370106189
C -9.192020185 5.027283851 -5.378226505
C -9.297633524 -0.010002360 -5.226035097
C -9.283413446 -1.003015638 -6.159712302
C -9.048823309 -0.225520074 -12.186656207
C -9.103433041 -1.158913440 -11.194776524
H -8.902153052 4.906934937 -13.416007358
H -8.930329691 6.874559623 -11.565955240
H -9.119485478 7.038405079 -6.274203968
H -9.227692947 5.188915379 -4.308825465
H -9.338690444 -0.105171159 -4.148875353
H -9.310513804 -2.072795846 -5.998927472
H -9.013150547 -0.387151601 -13.256057248
H -9.121358016 -2.236641300 -11.290678744
C -9.016275804 7.368179939 -8.932518213
C -8.629750348 8.117042463 -7.808180914
C -9.372525041 8.063358405 -10.100484288
C -8.600446340 9.509960260 -7.849956879
C -9.343420641 9.456261775 -10.142876271
C -8.957190559 10.186283265 -9.017661502
H -8.350334698 7.601006395 -6.894891213
H -9.674460386 7.505305180 -10.981322554
H -8.298240244 10.067911320 -6.968271466
H -9.623112154 9.972156172 -11.057005751
Br -8.934436514 11.271549994 -9.050450639
C -9.297901501 2.554613644 -3.817334424
C -8.935604379 1.437100503 -3.046467025
C -9.711793682 3.716818074 -3.144797812
C -8.985268273 1.479903052 -1.654157655
C -9.761666165 3.760233259 -1.752514866
C -9.398591308 2.641830470 -1.000474189
H -8.612664085 0.528340945 -3.544794265
H -9.996357156 4.592335892 -3.720086074
H -8.700414841 0.603542628 -1.078955075
H -10.084887705 4.669827876 -1.254345672
Br -9.437367494 2.675418138 0.084313820
C -9.224567693 -2.566416162 -8.632364498
C -9.691961951 -3.245230679 -7.494346560
C -8.787449655 -3.331642633 -9.726753661
C -9.721287691 -4.638129652 -7.451962625
C -8.816532323 -4.724564827 -9.684969647
C -9.283652939 -5.384519487 -8.547221210
H -10.034671569 -2.674369807 -6.636947944
H -8.422220340 -2.828414214 -10.616603711
H -10.086847269 -5.141204357 -6.561294835
H -8.473487328 -5.295335578 -10.543193371
Br -9.306406985 -6.469786216 -8.514432072
C -8.942941996 2.247150135 -13.747548288
C -8.481595626 3.348299328 -14.488467550
C -9.352693309 1.101309653 -14.450033037
C -8.431710392 3.305492383 -15.880768873
C -9.303042168 1.057898867 -15.842324032
C -8.842252192 2.159933311 -16.564408524
H -8.159890956 4.244251237 -13.966700661
H -9.712774797 0.238599485 -13.898184426
H -8.071312736 4.169033115 -16.432509763
H -9.625071719 0.161123942 -16.363954916
Br -8.803476008 2.126345643 -17.649196533
N -12.743968830 2.413910710 -10.955875977
Rh -12.688032582 2.443181479 -8.922815253
N -12.615882309 4.452422166 -8.914441670
N -12.751584875 2.415495926 -6.871917387
N -12.879671395 0.376984469 -8.913351694
C -12.908989120 -0.005129341 -6.487413646
C -12.824231511 1.317107780 -6.050592027
C -12.682000470 3.514521449 -6.051179725
C -12.595612312 4.836419185 -6.488708520
C -12.564903866 5.272168014 -7.813656794
C -12.560797410 5.271313290 -10.015664800
C -12.586564584 4.834535977 -11.340379717
C -12.934756295 -0.441906654 -7.812128565
C -12.930649840 -0.442761378 -10.014136569
C -12.899941393 -0.007012549 -11.339084845
C -12.813553234 1.314885187 -11.776613639
C -12.671322194 3.512298855 -11.777201337
C -12.799716938 1.736226608 -4.667867485
C -12.711672658 3.096476136 -4.668231284
C -12.474802125 6.651956498 -8.233483102
C -12.472260134 6.651427404 -9.596576629
C -12.695836766 3.093180027 -13.159925878
C -12.783881047 1.732930500 -13.159562080
C -13.023293571 -1.822020769 -8.231216735
C -13.020751581 -1.822549863 -9.594310262
H -12.844509592 1.069035645 -3.817064500
H -12.670052610 3.764327449 -3.817785356
H -12.421106441 7.501065831 -7.564793340
H -12.416069568 7.500017448 -10.265720440
H -12.651044113 3.760370991 -14.010728864
H -12.825501095 1.065079186 -14.010008008
H -13.079484138 -2.670610813 -7.562072923
H -13.074447265 -2.671659195 -10.263000023
C -12.527306598 5.923512330 -5.400056682
C -12.853358536 7.258931474 -5.691050174
C -12.137161848 5.608137481 -4.087556340
C -12.791631349 8.243079992 -4.705928154
C -12.075242195 6.591842376 -3.102003408
C -12.402226934 7.914169272 -3.406545504
H -13.157469442 7.525590290 -6.698459743
H -11.880723690 4.582761522 -3.839951776
H -13.048338446 9.268977247 -4.954208975
H -11.770873173 6.324490023 -2.094090070
Br -12.354058083 8.680781954 -2.638833641
C -12.514197402 5.920783761 -12.429612814
C -12.941787926 5.657636093 -13.741958432
C -12.018703102 7.203182504 -12.139319459
C -12.876412509 6.640589994 -14.728037347
C -11.953079620 8.186551746 -13.124967691
C -12.381680485 7.909892701 -14.424188381
H -13.328279205 4.673742449 -13.989025617
H -11.682719198 7.428949009 -11.132041589
H -13.212741799 6.414168745 -15.735818625
H -11.566254421 9.170928027 -12.877224518
Br -12.330647508 8.675909239 -15.192310147
C -12.968247106 -1.094105694 -12.427736682
C -12.535764489 -0.831976274 -13.738682266
C -13.464822532 -2.376279410 -12.138297950
C -12.597463075 -1.815695477 -14.724234780
C -13.526770786 -3.360413619 -13.123420387
C -13.093326768 -3.084762636 -14.421247860
H -12.148352982 0.151725832 -13.985069960
H -13.804561293 -2.601264373 -11.132105251
H -12.257377051 -1.590056161 -15.730930103
H -13.914518734 -4.344597837 -12.876357581
Br -13.141495617 -3.851375318 -15.188959724
C -12.981356300 -1.091377125 -5.398180549
C -13.376393140 -0.774984028 -4.087389690
C -12.654223236 -2.427021296 -5.686919146
C -13.441989623 -1.757923620 -3.101311192
C -12.719625649 -3.410404847 -4.701270494
C -13.113873215 -3.080486064 -3.403604981
H -13.633751527 0.250583467 -3.841539376
H -12.346357476 -2.694461653 -6.692980144
H -13.750115376 -1.489789336 -2.094747929
H -12.461995803 -4.436494163 -4.947795652mc
Br -13.164906190 -3.846502602 -2.635483215
C -18.282695284 3.217360056 -8.909428635
C -17.754732408 2.132639895 -9.608177060
C -16.369879534 1.957338047 -9.615592063
N -15.512933769 2.773113096 -8.988277237
C -16.035859786 3.810208227 -8.321680704
C -17.404307401 4.076513125 -8.250715712
H -19.354805697 3.389317745 -8.878908171
H -18.397491830 1.435718168 -10.136842877
H -15.926565076 1.120066958 -10.152034285
H -15.324071757 4.462210381 -7.818121534
H -17.766732548 4.934658187 -7.693434653
C -3.755426484 1.791944123 -8.162152997
C -4.557265793 0.662204828 -8.006092642
C -5.938324828 0.801960602 -8.153562872
N -6.542927301 1.962634484 -8.437571422
C -5.758820422 3.038271870 -8.584368839
C -4.368945093 3.008351716 -8.458057489
H -2.676449599 1.725873845 -8.055544915
H -4.126781330 -0.307207681 -7.775333832
H -6.591714804 -0.061182001 -8.037859679
H -6.267930938 3.972599253 -8.814932646
H -3.787807150 3.915818345 -8.588863163
- KEkaterina Vlasenko @Kate_v7
У одного из водородов какие-то странные буквы в координате z. Их быть не должно, только цифры
- MIn reply toNikulin⬆:Andrew Manin @ManinAn
сервер не может считать на 8 ядрах, максимум 1
- MMichael Medvedev @Medvedev_MG
Вообще, может, но не данный тип расчётов.