Hi all, I am experiencing a strange error while trying to perform a parallel run with pbc=no. Just a core.*** file (at the very beginning) is created and nothing is written into the logfile. The simulation just stops. I use mpirun -np 8 mdrun_407f -pd 2 2 2 .
The same system runs correctly if PBC=XYZ. The system is rather big - 10x10x10nm with ~40 000 atoms My parameters are below: ========================== integrator = md dt = 0.0025 nstxout = 0 nstvout = 0 nstfout = 0 emtol = 100 nsteps = 50000 nstlog = 5000 nstenergy = 1000 nstxtcout = 1000 xtc-precision = 1000 nstlist = 5 comm_mode = ANGULAR ns_type = simple pbc = no rlist = 1.4 coulombtype = cut-off rcoulomb = 1.4 vdw-type = shift rvdw-switch = 1.2 rvdw = 1.3 DispCorr = no table-extension = 1 Tcoupl = V-rescale tc-grps = System tau_t = 0.1 ref_t = 373 ;Pcoupl = no ;Parrinello-Rahman ;Pcoupltype = isotropic ;tau_p = 0.5 ;compressibility = 4.5e-5 ;ref_p = 100 ========================== Is it a bug or what? Thank you. Dr. Vitaly Chaban -- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
