supti mukherjee wrote:
Dear all,
I am doing a protein simulation for 20ns in single processor machine.
You may wish to avoid using MPI versions of GROMACS on a
single-processor machine.
after 11.1ns when I am trying to rerun mdrun its coming out with the
following error.
--------------------------------------
Inner product between old and new vector <= 0.0!
constraint #0 atoms 1 and 2
Warning: 1-4 interaction between 1 and 7 at distance inf which is larger
than the 1-4 table size 2.400 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your mdp file
or with user tables increase the table size
MPI process rank 0 (n0, p20175) caught a SIGSEGV.
-----------------------------
Can anybody please give me some clue to solve this?
See
http://wiki.gromacs.org/index.php/Errors#1-4_interaction_not_within_cut-off
Mark
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