Hi, On Tuesday, 26. August 2008, Bhanu wrote: > Hi, > I'm using Gromacs 3.3.3, installed with double precision. When I run genion > with this command: > > genion_d -s *.tpr -o *.gro -g genion.log -pot pot.pdb -p *.top -neutral > > the following error message was generated: > ------------------------------------------------------------------------ > > Program genion_d Version 3.3.3 > sourcecode file: init.c, line 69 > > Fatal error: > run input file prakash.tpr was made for 32 nodes > while genion_d expected it to be for 1 node > ---------------------------------------------------------------------------
use grompp without the '-np 32' option which defines the number of nodes. Genion runs on one node. After neutralization you have to run grompp again, than also with '-np 32' option. >--- > > System is "protein in water", dodecahedron box. Everything is fine till > energy minimisation. genion is failing. > > Any clue?? > > Thanks. greetings, Florian -- ------------------------------------------------------------------------------- Florian Haberl Computer-Chemie-Centrum Universitaet Erlangen/ Nuernberg Naegelsbachstr 25 D-91052 Erlangen Telephone: +49(0) − 9131 − 85 26573 Mailto: florian.haberl AT chemie.uni-erlangen.de ------------------------------------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
