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molclus 1.12 linux结合g16、orca算单点能报错orca_tools/qcsys.cpp, line 40怎么办

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EkiP2EQe

发布时间: 2023-10-5 10:00

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molclus 1.12 linux结合g16、orca 5.0.4算单点能会报错 *** Configuration 1 *** Current date: 2023-10-04 Time: 16:53:36 Loading geometry & ...

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EkiP2EQe 发表于 Post on 2023-10-5 16:57:24

本帖最后由 EkiP2EQe 于 2023-10-5 17:09 编辑

网卡发了两次

wzkchem5 发表于 Post on 2023-10-6 14:40:14

EkiP2EQe 发表于 2023-10-5 14:42
不会报错，把molclus中生成的orcaSP.inp拿出来让orca去跑可以正常得到结果

又看了一下，应该是molclus调用orca的时候没有用orca程序的绝对路径

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参与人数 Participants 1	eV +3	收起理由 Reason
EkiP2EQe	+ 3	正解，昨天改进脚本后得到了更加完整的输出.

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EkiP2EQe 发表于 Post on 2023-10-5 21:42:15

wzkchem5 发表于 2023-10-5 17:14
同一台机子上单独跑orca任务会报错吗？

不会报错，把molclus中生成的orcaSP.inp拿出来让orca去跑可以正常得到结果

wzkchem5 发表于 Post on 2023-10-5 17:14:41

EkiP2EQe 发表于 2023-10-5 09:55
卢老大，orcaSP.out里面只有input文件的内容，没有报错信息，只有下面这些内容

同一台机子上单独跑orca任务会报错吗？

EkiP2EQe 发表于 Post on 2023-10-5 16:55:13

sobereva 发表于 2023-10-5 11:09
直接看orcaSP.out里面的信息判断报错原因

卢老大，orcaSP.out里面只有input文件的内容，没有报错信息，只有下面这些内容

*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ###### ,####,
## ## ## ,#' ## #' '# # #' '#
## ## ####### ## ,######, #####, # #
'#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
'#######' ## ## '#######' #' '# #####' # '####'
#######################################################
# -***- #
# Department of theory and spectroscopy #
# Directorship and core code : Frank Neese #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# -***- #
#######################################################
Program Version 5.0.4 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : Parallelization
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Marcus Kettner : VPT2
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : Initial AUTO-CI
Lucas Lang : DCDCAS
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Dagmar Lenk : GEPOL surface, SMD
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
Dimitrios Manganas : Further ROCIS development; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Original ROCIS implementation
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Avijit Sen : IP-ROCIS
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Bernardo de Souza : ESD, SOC TD-DFT
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
Willem Van den Heuvel : Paramagnetic NMR
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Lars Goerigk : TD-DFT with DH, B97 family of functionals
V. Asgeirsson, H. Jonsson : NEB implementation
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
nearIR, NL-DFT gradient (VV10), updates on ESD,
ML-optimized integration grids
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 5.1.0
For citations please refer to: https://tddft.org/programs/libxc/
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED
Core in use : Zen
See http://admol.org/xcfun for more information.
This is free software; see the source code for copying conditions.
There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
For details see the documentation.
Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud;
J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s
XCFun Version 0.99
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: ma-def2-TZVP(-f)
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
J. Zheng, X. Xu and D. G. Truhlar, Theor. Chem. Acc. 128, 295 (2011).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
INFO : the flag for use of the SHARK integral package has been found!
================================================================================
INPUT FILE
================================================================================
NAME = orcaSP.inp
| 1> ! wB97X ma-def2-TZVP(-f) autoaux RIJCOSX tightSCF noautostart miniprint nopop
| 2> %maxcore 762
| 3> %pal nprocs 8 end
| 4> * xyz 0 1
| 5> C 2.05361400 0.08352500 0.48177800
| 6> C 1.14000600 -0.30841300 1.47071600
| 7> C 0.29806400 -1.40925100 1.25733000
| 8> C 0.34011500 -2.09407600 0.04935500
| 9> C 1.21803800 -1.67315000 -0.95702800
| 10> C 2.08750600 -0.59966900 -0.72645700
| 11> C 1.13833800 -2.20745300 -2.34435200
| 12> C 1.01727900 0.51520800 2.69810900
| 13> O 1.72928500 -1.72174000 -3.28666600
| 14> O 1.76658300 1.42521000 3.02289900
| 15> O 0.27728700 -3.25435000 -2.45093300
| 16> O -0.05684600 0.19376700 3.44413000
| 17> C -0.22192900 -3.53665800 -3.76924800
| 18> C -1.71057300 -3.20347200 -3.78796100
| 19> C -1.17821300 0.39433900 -1.87058000
| 20> C -2.19322300 -0.45508200 -1.41387600
| 21> C -2.82021500 -0.20305100 -0.18565100
| 22> C -2.39582100 0.85447800 0.60569900
| 23> C -1.33433800 1.66343000 0.17938800
| 24> C -0.74663000 1.44798600 -1.07261800
| 25> C -0.80191400 2.67305900 1.13751700
| 26> C -2.51360600 -1.73535200 -2.09947900
| 27> O -1.27615000 2.88232400 2.23909600
| 28> O -3.22184900 -2.59780200 -1.62149600
| 29> O 0.30132300 3.28620300 0.66672400
| 30> O -1.86712800 -1.86506800 -3.28957400
| 31> C 0.97085200 4.19249600 1.56669600
| 32> C 2.42455100 4.31215800 1.14335800
| 33> O 3.15183300 3.10308800 1.21989600
| 34> H 2.66721600 0.96491100 0.62817000
| 35> H -0.41359800 -1.69681900 2.02133400
| 36> H -0.34369100 -2.91280900 -0.13898600
| 37> H 2.74335300 -0.27824300 -1.52758600
| 38> H -0.10944000 0.86117000 4.15335500
| 39> H -0.06677600 -4.60102700 -3.96771900
| 40> H 0.33846800 -2.94363900 -4.49287200
| 41> H -2.28997500 -3.88339700 -3.16214300
| 42> H -2.09417300 -3.23266500 -4.81203300
| 43> H -0.68865600 0.18904700 -2.81486900
| 44> H -3.59927700 -0.87821700 0.15017500
| 45> H -2.83457500 1.04192200 1.57907600
| 46> H 0.07790600 2.07350000 -1.39091400
| 47> H 0.87912400 3.80622300 2.58425400
| 48> H 0.47274900 5.16784300 1.52064800
| 49> H 2.87742000 5.09729900 1.77323000
| 50> H 2.48427000 4.65252800 0.10376700
| 51> H 2.86450800 2.61310000 2.01332200
| 52> *
| 53>
| 54> ****END OF INPUT****
================================================================================

复制代码

报错以后orcaSP*文件都会马上被删掉，也可能是还没有获取到完整的内容，我再试试获取下

sobereva 发表于 Post on 2023-10-5 11:09:51

直接看orcaSP.out里面的信息判断报错原因

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