I installed both double and single precision gromacs on a new system. When running a membrane MD with double precision 8 processor mpi calc, this error appars in the error output file:
Error on node 4, will try to stop all the nodes Halting parallel program mdrun_mpi_d-0(mpi:[EMAIL PROTECTED]) on CPU 4 out of 8 ------------------------------------------------------- Program mdrun_mpi_d-0(mpi:[EMAIL PROTECTED]), VERSION 3.3.1 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 1335. It should have been within [ 0 .. 1296 ] Please report this to the mailing list (gmx-users@gromacs.org) ------------------------------------------------------- Thanx for Using GROMACS - Have a Nice Day Error on node 6, will try to stop all the nodes Halting parallel program mdrun_mpi_d-0(mpi:[EMAIL PROTECTED]) on CPU 6 out of 8 gcq#10922: Thanx for Using GROMACS - Have a Nice Day ***** MPI-error in rank 2 Routine MPI_Abort : Terminating after call to MPI_Abort ***** --- mpimon --- Aborting run after process-2 terminated abnormally Childprocess 17353 exited with exitcode 2 --- gcq#10922: Thanx for Using GROMACS - Have a Nice Day Thankful for some help. Edvin ----------------------- Fil. Mag. Edvin Erdtman Biofysikalisk kemi Naturvetenskapliga instutitionen Fakultetsgatan 1 Örebro Universitet S-701 82 Örebro, Sweden Tel: +46 19 30 36 69 _______________________________________________ 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
