By Нгуен Минь Нгиа @bimchik
Запускаю расчеты не сервере и после нескольких секунд расчеты прекращаются, а log файле пишет это:
ORCA finished by error termination in GTOInt
Calling Command: /opt/orca/orca_gtoint 2.2.2-Cryptand.int.tmp
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
Мой инпут файл:
%pal nprocs 1
end
! HF-3c
! TightOpt Freq
- xyz 1 1
H 1.644316000000 2.079624000000 -3.543710000000
C -0.734988000000 -0.339223000000 3.346285000000
C -1.072913000000 1.106962000000 2.891405000000
O -0.909742101183 2.030165467580 1.495904342406
C -0.019166089991 2.895700744738 1.677361478302
C 1.348216742241 2.862376335369 1.056676381262
O 1.810589979655 1.846880191553 0.264025884036
C 1.892194174659 2.604497987209 -1.095506826905
C 1.461096011485 1.616143594382 -2.371478829137
H 0.108383000000 -0.285162000000 4.029309000000
H -1.575525000000 -0.740908000000 3.912649000000
H -1.060083000000 1.770513000000 3.765080000000
H -2.072184000000 1.155408000000 2.453587000000
H 0.048142000000 3.462700000000 2.597459000000
H -0.910213000000 3.203786000000 1.114047000000
H 2.091125448380 2.859053388430 1.441291280393
H 1.300222273550 3.887478316129 0.854706416704
H 1.632737000000 3.608230000000 -1.752340000000
H 2.947902000000 2.535319000000 -1.256627000000
H 2.174152000000 0.737627000000 -2.533389000000
H -0.171909000000 -0.009611000000 -4.215753000000
C 0.927692000000 -1.845488000000 2.375796000000
C 2.072291000000 -0.805450000000 2.237233000000
O 2.128709000000 -0.281128000000 0.925342000000
C 3.045455000000 -0.863229000000 0.021478000000
C 2.307354000000 -1.834413000000 -0.952507000000
O 1.153421000000 -1.150718000000 -1.397088000000
C 0.803963000000 -1.283461000000 -2.758484000000
C -0.183314000000 -0.140309000000 -3.129042000000
N 0.132468000000 1.088949000000 -2.405929000000
H 1.051281000000 -2.599281000000 1.606745000000
H 1.014118000000 -2.346216000000 3.344063000000
H 3.024667000000 -1.267918000000 2.520146000000
H 1.886589000000 0.035157000000 2.906842000000
H 3.857436000000 -1.389923000000 0.536392000000
H 3.479155000000 -0.050235000000 -0.566578000000
H 2.028646000000 -2.763675000000 -0.445528000000
H 2.975188000000 -2.089838000000 -1.783590000000
H 0.325070000000 -2.250759000000 -2.951843000000
H 1.701218000000 -1.225238000000 -3.384150000000
H -1.177190000000 -0.454435000000 -2.838900000000
H -1.023191000000 2.456533000000 -3.566206000000
N -0.386222000000 -1.211702000000 2.214323000000
C -1.436703000000 -2.167007000000 1.844545000000
C -1.335659000000 -2.524065000000 0.334956000000
O -1.568862000000 -1.371401000000 -0.451479000000
C -2.925556000000 -1.005589000000 -0.642587000000
C -3.106220000000 0.456549000000 -0.129304000000
O -2.040859000000 1.259692000000 -0.606003000000
C -2.231373000000 1.727468000000 -1.932788000000
C -0.868877000000 2.146021000000 -2.527983000000
H -2.403971000000 -1.705742000000 2.022147000000
H -1.391883000000 -3.081188000000 2.443023000000
H -2.041553000000 -3.325316000000 0.086726000000
H -0.331049000000 -2.866269000000 0.094189000000
H -3.612067000000 -1.670691000000 -0.108511000000
H -3.164061000000 -1.069421000000 -1.708808000000
H -3.055721000000 0.458170000000 0.957046000000
H -4.083235000000 0.853014000000 -0.431677000000
H -2.905734000000 2.592974000000 -1.935152000000
H -2.690516000000 0.953221000000 -2.551845000000
H -0.518080000000 3.006692000000 -1.970387000000
Na 0.066788000000 0.283729000000 -0.020088000000
- BНгуен Минь Нгиа @bimchik
Судя по всему, сервер просто занят! Или на ней закончилась память.
- MMirakbarov Mirumid @Mirumid
не очень понял, зачем у тебя тут
%pal nprocs 1- BНгуен Минь Нгиа @bimchik
У меня без этого выдавало ошибку на сервере, поэтому оно там стоит.
- MMirakbarov Mirumid @Mirumid
ясно