[EMAIL PROTECTED] wrote:
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:
this usually means you have an unequilibrated system.
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
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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