[gmx-users] Error using double precision

[edvin.erdtman at nat.oru.se]

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:17347 at n182) on CPU 4 out of 8
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Program mdrun_mpi_d-0(mpi:17347 at n182), 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 at 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:17347 at n182) 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