Error Reading Variable Idum
....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) general chemistry (13) getting started (11) inor
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
Join INTELLIGENT WORK FORUMSFOR COMPUTER PROFESSIONALS Log In Come Join Us! Are you aComputer / IT professional?Join Tek-Tips Forums! Talk With Other Members http://www.tek-tips.com/viewthread.cfm?qid=1330894 Be Notified Of ResponsesTo Your Posts Keyword Search One-Click Access To YourFavorite Forums Automated SignaturesOn Your Posts Best Of All, It's Free! Join Us! *Tek-Tips's functionality depends on members receiving e-mail. By joining you are opting in to receive e-mail. Posting Guidelines Promoting, selling, recruiting, coursework and thesis posting is forbidden.Tek-Tips Posting Policies Jobs Jobs from Indeed What: error reading Where: jobs by Link To This Forum! Add Stickiness To Your Site By Linking To This Professionally Managed Technical Forum.Just copy and paste the BBCode HTML Markdown MediaWiki reStructuredText code below into your site. Fortran Forum at Tek-Tips HomeForumsProgrammersLanguagesFortran Forum the PGI error thread214-1330894 Forum Search FAQs Links MVPs the PGI error the PGI error nudols error reading variable (MIS) (OP) 5 Feb 07 13:19 when i make a run "calmet" the programs stops because there is an error:PGFIO-F-225/list-directed read/unit=8/lexical error-- unknown token type.File name = geo1km.dat formatted, sequential access record = 13In source file calmet.f, at line number 23591the source code is:23590do 20 j=ny,1,-123591 read(iogeo,*)(ilandu(n,j),n=1,nx)i don't understand it..help me!what do i do? RE: the PGI error gummibaer (Programmer) 6 Feb 07 15:29 What are the type declarations and values of the different variables we have here (iogeo, ilandu) ?Is nx defined earlier in your prog as being integer with a positive value ?One remark: Your prog seems to be very long in one file (23590+ lines of code). There it will be difficult to keep control of all your variables.Norbert RE: the PGI error nudols (MIS) (OP) 7 Feb 07 08:25 thank you Mr.gummibaer,for the answer,i solve the problem.it was a simple formatting error!! but now i have a new problem..it is difficult for me explain this new..but i try..i have compiled on a linux box,one code (very