Check the input files before running a R.E.D. Server/R.E.D. IV job. The maximum number of atoms for a molecule/conformation in a P2N input file handled by R.E.D. Server/R.E.D. IV is set to 150 atoms. For the reasons of this choice read http://q4md-forcefieldtools.org/REDS/faq.php#16 The maximal number of atoms is correct. No problem to report in this R.E.D. Server/R.E.D. IV job. Let's start the R.E.D. IV job... --------------------------- * Welcome to R.E.D. Server * R.E.D. Server executes R.E.D. IV --------------------------- * Welcome to R.E.D. IV * RESP ESP charge Derive http://q4md-forcefieldtools.org/RED/ CHARGE MODEL = RESP-A1A Charge model RESP-A1A is compatible with the Cornell et al. force field. --------------------------- Date: Wed Oct 24 15:32:00 CEST 2012 Machine: node16.q4md-forcefieldtools.org --------------------------- Number of cpu(s) used in the QM job(s): 8 --------------------------- * Operating system * Linux node16.q4md-forcefieldtools.org 2.6.32-279.5.1.el6.x86_64 #1 SMP Tue Aug 14 23:54:45 UTC 2012 x86_64 x86_64 x86_64 GNU/Linux The all atom force field library model has been selected ! DID YOU PREPARE YOUR P2N INPUT FILES USING ANTE_R.E.D. 2.0/R.E.D SERVER? WE STRONGLY RECOMMAND YOU TO USE ANTE_R.E.D. 2.0/R.E.D SERVER TO PREPARE YOUR P2N FILES... Charge correction will be carried out at 1.10-4 e. =========================================================================== ======================= Single molecule =========================== The molecule TITLE is "MOLECULE" The TOTAL CHARGE value of the molecule is "0" The SPIN MULTIPLICITY value of the molecule is "1" =========================================================================== * 1 conformation(s) selected * WARNING: A 2nd column of atom names is detected This 2nd column will be used in the generation of the PDB & Tripos files * Selected three atom based re-orientation(s) * 2 re-orientation(s): 1 5 6 6 5 1 * Selected intra-molecular charge constraint(s) * 0.0000 | 1 2 3 4 5 6 41 42 43 44 45 46 | Remove * Selected QM Software * GAUSSIAN09 * Software checking * WARNING: Gaussian outputs generated by R.E.D. Server are stripped by R.E.D. IV (in agreement with Gaussian Inc.) Only pieces of information related to charge derivation are conserved in the Gaussian outputs. g09 [ OK ] resp [ OK ] The Scratch directory defined for Gaussian is /tmp/R.E.D.IV-783.master0.q4md-forcefieldtools.org Scratch directory for Gaussian [ OK ] Geometry optimization(s) is/are being computed for molecule 1 ... [ FAILED ] See the file(s) "JOB1-gau_m1-1.out" Geometry optimization convergence problem Re-run the job using the best geometry obtained Execution time: 4 h 3 m 2 s ************************************************************************* R.E.D. I was developed at the "Faculte de Pharmacie" in Amiens by: A.Pigache,(1) P.Cieplak(2) & F.-Y.Dupradeau(1) R.E.D. II was developed in D.A.Case's laboratory at "TSRI" by: T.Zaffran,(1,3) P.Cieplak(2) & F.-Y.Dupradeau(1,3) R.E.D. III developments were initiated in D.A.Case's laboratory at TSRI & are now carried out at the "UFR de Pharmacie" in Amiens by: E.Garcia,(5) N.Grivel,(1,3) P.Cieplak(4) & F.-Y.Dupradeau(1,3,5) R.E.D. IV is developed at the "UFR de Pharmacie" in Amiens by: F.Wang,(5) W.Rozanski,(5) E.Garcia,(5) D.Lelong,(5) P.Cieplak(4) & F.-Y.Dupradeau(5) (1) DMAG EA 3901, Faculte de Pharmacie, Amiens, France (2) Accelrys Inc., San Diego, USA (3) D.A. Case's lab., The Scripps Research Institute, La Jolla, CA, USA (4) Sanford-Burnham Institute for Medical Research, La Jolla, CA, USA (5) CNRS UMR 6219, UFR de Pharmacie, Amiens, France ************************************************************************* Do you need a new feature which is not yet available in R.E.D. Server ? Did you find a problem/bug in the data generated by R.E.D. Server ? Contact the q4md force field tools team @ contact@q4md-forcefieldtools.org ---- Do you need help about R.E.D. Server ? * Read the FAQ available at the R.E.D. Server home page. * Read the tutorials available @ http://q4md-forcefieldtools.org/Tutorial - To get a general & public help, use the q4md-forcefieldtools.org mailing list @ http://lists.q4md-forcefieldtools.org/ - To get a private assistance, use the "Assistance" service available @ the R.E.D. Server home page. ---- Please, submit your force field library(ies) in R.E.DD.B. at http://q4md-forcefieldtools.org/REDDB/ to freely share your results within the scientific community. *************************************************************************