[gmx-users] surprising: what's the reason?

Chetan Mahajan chetanvm10 at gmail.com
Wed Mar 12 05:36:45 CET 2014


I am testing one MD run using gromacs. 2 days back it ran fine. Today when
I ran the "exactly same" code again, it gave following error:

Increasing the number of cell to communicate in dimension X to 3 for the
first time

Program mdrun_mpi, VERSION 4.6.3
Source code file:
/admin/build/admin/rpms/stampede/BUILD/gromacs-4.6.3/src/mdlib/ns.c, line:

Fatal error:
One of the box vectors has become shorter than twice the cut-off length or
box_yy-|box_zy| or box_zz has become smaller than the cut-off.

I am confused as to why same run should give different answers on different
occasions. Is it pointing to something wrong with the gromacs executable I
have or something else?

Thank you.


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