Dear Gromacs-Users, Can anybody help me?
When I do 1 ns NTP MD simulation using version 3.3.2 on 4 or 6 processes with double precision gromacs compiled by Intel compiler on x86_64 GNU/Linux, it was crashing at about 100 ps with a message: ------------------------------------------------------- Program mdrun_mpi_d, VERSION 3.3.2 Source code file: nsgrid.c, line: 226 Range checking error: Explanation: During neighborsearching, we assign each particle to a grid based on its coordinates. If your system contains collisions or parameter errors that give particles very high velocities you might end up with some coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot put these on a grid, so this is usually where we detect those errors. Make sure your system is properly energy-minimized and that the potential energy seems reasonable before trying again. Variable ci has value 4421. It should have been within [ 0 .. 4212 ] ------------------------------------------------------- But it can be finished when I use 1 or 2 processes, or use cut-off for electrostatics instead of PME, or for a NVT system, or with single precision gromacs. I have noticed the bug #167 on Bugzilla, and modified routine stat.c, but it did no help, and actually I didn't write to XTC file. Maybe, there are still bugs for double precision gromacs? Thanks for any help. _______________________________________________ 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
