hi I want to use mdrun, when i use It as one job it goes on. but when i use as parallel job
> grompp -np 4 -f md300.mdp -c pr.pdb -p topol.top -o md300.tpr > then > mpirun -np 4 mdrungromacs_mpi -nice 0 -v -s md300.tpr -o md300.trr -c md300.pdb -e md300.edr -g md300.log the following error apear: starting mdrun 'SWISS-MODEL SERVER (http:' 100000000 steps, 10000.0 ps. step 0 Warning: 1-4 interaction between 1 and 8 at distance 247185117020282387238658576035127661536052825745545652719669759062373813704493551571478495838644038086589824739452834743244657492619860086077032362651572801981421019014673105813372306735907332585544062133537655269329581179473829805619840403813960735860655676896572043357093782778978904568459302010880.000 which is larger than the 1-4 table size 1.000 nm These are ignored for the rest of the simulation This usually means your system is exploding, if not, you should increase table-extension in your mdp file ------------------------------------------------------- Program mdrungromacs_mpi, VERSION 3.3.3 Source code file: nsgrid.c, line: 220 Fatal error: Number of grid cells is zero. Probably the system and box collapsed. ------------------------------------------------------- "Everything Must Go" (Red Hot Chili Peppers) Error on node 0, will try to stop all the nodes Halting parallel program mdrungromacs_mpi on CPU 0 out of 4 any help would be appriciated. thanks -- Tehran University of Medical Sciences www.tums.ac.ir -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. _______________________________________________ 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