Error Reading Variable X0 Check Column 2
....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8This error message was produced by the following input file. Can you see what's wrong? $contrl runtyp=optimize $end$basis gbasis=pm3 $end $dataTitleC1N 7.0 -0.39094 1.95659 0.14008H 1.0 0.38874 1.60529 -0.40413H 1.0 -0.08386 2.76975 0.70945H 1.0 -0.72485 1.22934 0.80007H 1.0 -1.14035 2.30329 -0.48754O 8.0 -0.64579 0.16732 2.03360H 1.0 -0.26212 -0.73042 2.10569H 1.0 -1.00756 0.26750 2.93979O 8.0 -1.80535 3.31298 -1.59619H 1.0 -1.39440 3.81065 -2.33214H 1.0 -2.74148 3.57968 -1.71559O 8.0 0.26578 4.05264 1.54485H 1.0 1.03270 4.27032 2.11226H 1.0 -0.26135 4.87344 1.64760 $endThe answer is the missing space in front of the $basis, and the solution is to add a space in front of it, just like for $contrl and $basis.Why does GAMESS complain about a line in $data when the problem is with $basis? The reason is that it is possible to specify a basis set for each atom in $data, so GAMESS tries to read this information if no $basis group is found.The error message would clearly benefit from the line: "Did you mean to specify a $basis group?" Posted by Jan Jensen at 21:13 Email ThisBlogThis!Share to TwitterShare to FacebookShare to Pinterest Labels: gamess, getting started Reactions: Post a Comment Newer Post Older Post Home Subscribe to: Post Comments (Atom) Pages Home Questions about the book Errors in the book Jan Jensen's CV Computational Chemistry Daily #compchem on Twitter #compchem Tweets The Book Review in Chemistry WorldReview in ChemPhysChemReview in J. Chem. Ed.Review on Amazon.caReview on Amazon.comThe Electronic Color Supplement About Me Jan Jensen I am a computational chemist working at the University of Copenhagen. I work on protein design, quantum chemistry methods, and visualization View my complete profile Posts by category: click to see posts on a particular subject animating math (1) avogadro (25) biochemistry (10) books (11) ChemDoodle Web Components (4) cheminformatics (3) color figures from the book (27) Computational Chemistry Highlights (55) crosspost (2) electrostatic potential maps (10) epub (5) excerpts from the book (5) gamess (31) GaussView (3)
test input isthis (in internal coords as I want to modify molecule later): $control coord=zmt units=angs scftyp=ROB3LYP runtyp=optimize chrg=0mult=1 $basis=31 ngauss=4$zmat$END$DATAoptimisation benzene:rob3lypcnv 6 xc6 x 1.40304c1 c6 d1 x a2c2 c1 d2 c6 120. x 0. 0c3 c2 d3 c1 120. x 0. http://molecularmodelingbasics.blogspot.com/2009/12/common-error-messages-in-gamess-error.html 0c4 c3 d4 c2 120. x 0. 0c5 c4 d5 c3 120. x 0. 0x1 c2 1.5 c3 90. c4 -90. 0x2 c3 1.5 c4 90. c5 -90. 0x3 c4 1.5 c5 90. c6 -90. 0x4 c5 1.5 c6 90. c1 http://www.ccl.net/chemistry/resources/messages/2002/10/23.012-dir/ -90. 0x5 c6 1.5 c1 90. c2 -90. 0x6 c1 1.5 c2 90. c3 -90. 0h1 c6 h1c6 c1 120. x6 -90. 0h2 c1 h2c1 c2 120. x1 -90. 0h3 c2 h3c2 c3 120. x2 -90. 0h4 c3 h4c3 c4 120. x3 -90. 0h5 c4 h5c4 c5 120. x4 -90. 0h6 c5 h6c5 c6 120. x5 -90.variables:d1=1.40585969d2=1.38805889d3=1.40479196d4=1.40323351d5=1.38686601h1c6=1.08160985h2c1=1.08108159h3c2=1.36420291h4c3=1.08174779h5c4=1.0823553h6c5=1.08236572constants:a2 60.0$END BUT: get following error message: RUN TITLE ---------optimisationbenzene:rob3lyp THE POINT GROUP OF THE MOLECULE IS CNVTHE ORDER OF THE PRINCIPAL AXIS IS 6**** ERROR READING VARIABLE NGAUSS CHECK COLUMN 4c6 x 1.40304 ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8**** ERROR READING VARIABLE SCFAC CHECK COLUMN 4c6 x 1.40304 ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V.. Im not sure what Im doing wrong! Any help is gratefully received. Many thanks Helen
Discuss installing and running CINT here. Please post bug reports here. Moderator: cintdev Post Reply Search Advanced search First unread post • 15 posts • Page 1 of 1 tintin72 Posts: 13 Joined: Sat Apr 18, 2009 11:16 https://root.cern.ch/phpBB3/viewtopic.php?t=8420 Reading & Analysing ascii data in TTree Quote Unread postby tintin72 » Thu Apr 23, 2009 17:33 Dear Root Gurus, I'm trying to do some analysis on 4 ascii datafiles, each with 25 columns of data. Each column represents a variable. The variables in all 4 data files have identical names but differ only in value. I tried to read the data into a Tree using Code: Select allTNtuple *ntuple = new TNtuple("name","title", v1:v2:v3:....v25);
ntuple->Fill(v1,v2,v3,..v25);as described in the tutorial basic.C. I get an error message which I traced to Code: Select allInt_t Fill(Float_t x0, Float_t x1 = 0, Float_t x2 = 0, Float_t x3 = 0, Float_t x4 = 0, Float_t x5 = 0, Float_t x6 = 0, Float_t x7 = 0, Float_t x8 = 0, Float_t x9 = 0, Float_t x10 = 0, Float_t x11 = 0, Float_t x12 = 0, Float_t x13 = 0, Float_t x14 error reading variable = 0)i.e. it seems that the Fill function cannot read in more that 15 variables at a time. Is there any way around this?my second question is that I decided to spit each datafile into 2 and read them all into a Tree, so that opening the Tree gives:Code: Select allTFile** sbrt.root
TFile* sbrt.root
Key: TNtuple pbcl1;1 data from ascii file
Key: TNtuple pbcl2;1 data from ascii file
Key: TNtuple pben1;1 data from ascii file
Key: TNtuple pben2;1 data from ascii file
Key: TNtuple cccl1;1 data from ascii file
Key: TNtuple cccl2;1 data from ascii file
Key: TNtuple ccen1;1 data from ascii file
Key: TNtuple ccen2;1 data from ascii filebut I want to carry out operations that involve simultaneous access to identical branches in different objects, for example, plotting a histogram of Code: Select allh->Draw("x"); where x = pbcl1.variable3/cccl1.variable3 I've tried using the AddFriend tutorial with no success. Does anyone know how I can solve this problem? Thanks. Top brun Posts: 5831 Joined: Wed Aug 27, 2003 10:49 Location: CERN Quote Unread postby brun » Thu Apr 23, 2009 18:17 You do Code: Select allTNtuple *ntuple = new TNtuple(